From 2dd14bf8a3f9f0679117fa15643b4e9702ad5f54 Mon Sep 17 00:00:00 2001 From: Christopher Albert Date: Tue, 16 Jun 2026 14:42:23 +0200 Subject: [PATCH 01/24] [wien2k] pure-Python case.oubwin band-window generator Port the dmftproj almblm reader and case.oubwin writer to NumPy. Given case.almblm{up,dn} and the energy window in case.indmftpr, select the contiguous band range per k-point and spin and write case.oubwin{up,dn} in the dmftproj format. Support proj_mode 0; band-index modes remain explicitly unsupported. Part of #7. Keep window-open and window-valid flags separate, as set_projections.f does. A window opening only at nbmax remains excluded with zero bounds, including nbmin == nbmax. Preserve this native behavior on both sides. Reuse the existing compressed CaOs2 almblm fixtures, decompressing into a temporary directory. Compare both spin outputs with CaOs2.oubwinup, ignoring only trailing whitespace stripped from the shipped reference. Add focused checks for the final-band edge cases, energy boundaries, Fermi shifts, per-k lowest-band weights and excluded output records. Validation: the generator test passes locally with NumPy, including both reviewer reproducers and regeneration of the 43-92 CaOs2 band window. --- python/triqs_dftkit/wien2k/oubwin.py | 270 +++++++++++++++++++++ test/python/wien2k/CMakeLists.txt | 9 + test/python/wien2k/wien2k_oubwin_python.py | 97 ++++++++ 3 files changed, 376 insertions(+) create mode 100644 python/triqs_dftkit/wien2k/oubwin.py create mode 100644 test/python/wien2k/wien2k_oubwin_python.py diff --git a/python/triqs_dftkit/wien2k/oubwin.py b/python/triqs_dftkit/wien2k/oubwin.py new file mode 100644 index 0000000..b5452c8 --- /dev/null +++ b/python/triqs_dftkit/wien2k/oubwin.py @@ -0,0 +1,270 @@ +################################################################################ +# +# TRIQS: a Toolbox for Research in Interacting Quantum Systems +# +# Copyright (C) 2011 by L. Pourovskii, V. Vildosola, C. Martins, M. Aichhorn +# +# TRIQS is free software: you can redistribute it and/or modify it under the +# terms of the GNU General Public License as published by the Free Software +# Foundation, either version 3 of the License, or (at your option) any later +# version. +# +# TRIQS is distributed in the hope that it will be useful, but WITHOUT ANY +# WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS +# FOR A PARTICULAR PURPOSE. See the GNU General Public License for more +# details. +# +# You should have received a copy of the GNU General Public License along with +# TRIQS. If not, see . +# +################################################################################ + +"""Pure-Python generation of the dmftproj band-window file (case.oubwin), +replacing the corresponding output of the dmftproj Fortran executable. + +Given the alm/blm coefficient file (case.almblm, or the spin pair +case.almblmup / case.almblmdn) and the projector definition (case.indmftpr), +this selects, per k-point and spin, the contiguous band range whose Fermi- +shifted Kohn-Sham eigenvalues fall in the energy window, and writes the +result in the case.oubwin format read by the charge self-consistency. + +It reproduces the Fortran path: read elecn/nk/nloat/eferm from the almblm +header (outbwin.f / dmftproj.f), parse the energy window (e_bot, e_top, +proj_mode) from the last line of case.indmftpr, shift every band eigenvalue +by eferm, and apply the proj_mode==0 selection of set_projections.f +(strict lower bound e_bot < E, inclusive upper bound E <= e_top, yielding a +single contiguous [nb_bot, nb_top] per k). The weight written per included +k-point is the tetrahedron weight of the lowest band nbmin. + +Spin-polarization is detected from the input files: case.almblmup / +case.almblmdn present => two spin files (case.oubwinup / case.oubwindn), +otherwise the single case.oubwin. The spin-orbit flag (ifSO) comes from +case.indmftpr; with -so the up and dn windows must coincide and dmftproj +aborts otherwise, a check this generator also performs. +""" + +import os +import numpy as np + + +# --- list-directed token stream over a Fortran free-form text file ----------- + +class _Reader: + """Record-oriented reader mirroring Fortran list-directed and READ('()') + semantics on a free-form almblm file. + + `record()` returns the whitespace tokens of the next physical line (the + common case: every almblm logical record fits on one line). `skip()` + consumes one physical line unconditionally, matching READ('()').""" + + def __init__(self, path): + with open(path) as fh: + self._lines = fh.read().splitlines() + self._i = 0 + + def skip(self): + self._i += 1 + + def record(self): + toks = self._lines[self._i].split() + self._i += 1 + return toks + + +def _to_float(tok): + """Parse a Fortran real token, accepting D/d exponents (1.0D-3) and the + list-directed 4.57E-002 form. Python float already handles E/e and the + embedded sign in the exponent; only D/d needs translation.""" + return float(tok.replace('D', 'E').replace('d', 'e')) + + +# --- inputs ------------------------------------------------------------------ + +def _read_window(indmftpr): + """Energy/band window from the last non-empty line of case.indmftpr. + + Try list-directed `e_bot e_top proj_mode`; on failure fall back to + `e_bot e_top` with proj_mode=0 (dmftproj.f:182-197).""" + lines = [l for l in open(indmftpr).read().splitlines() if l.strip()] + toks = lines[-1].split() + e_bot, e_top = _to_float(toks[0]), _to_float(toks[1]) + proj_mode = int(toks[2]) if len(toks) >= 3 else 0 + return e_bot, e_top, proj_mode + + +def _read_indmftpr_geometry(indmftpr): + """Return (nsort, lmax) from case.indmftpr. nsort is its first value and + lmax its third (dmftproj.f:95). Both are needed to walk the per-sort + almblm header up to the k-loop.""" + raw = [l.split('!')[0].strip() for l in open(indmftpr)] + raw = [l for l in raw if l != ''] + nsort = int(raw[0].split()[0]) + lmax = int(raw[2].split()[0]) + return nsort, lmax + + +def _read_so_flag(indmftpr): + """Spin-orbit flag from case.indmftpr: the single integer line that + follows a correlated sort's irep specification (the value dmftproj stores + as ifSOflag). Returns 0 or 1.""" + raw = [l.split('!')[0].strip() for l in open(indmftpr)] + raw = [l for l in raw if l != ''] + nsort = int(raw[0].split()[0]) + i = 3 + so = 0 + for _ in range(nsort): + basis = raw[i].split()[0] + i += 1 + if basis == 'fromfile': + i += 1 + l_inc = [int(x) for x in raw[i].split()] + i += 1 + ireps = [int(x) for x in raw[i].split()] + i += 1 + correlated = any(v == 2 for v in l_inc) + if any(n > 0 for n in ireps): + i += 1 + if correlated: + so = int(raw[i].split()[0]) + i += 1 + return so + + +# --- almblm parsing ---------------------------------------------------------- + +def _read_almblm_windows(path, nsort, lmax): + """Read case.almblm and return (eferm, [(nbmin, nbmax, eband, weight) per + k-point]) for the FIRST atomic sort. nbmin/nbmax/eband/weight are identical + across sorts at a given k, so the first sort's k-loop suffices for window + selection. + + Follows the dmftproj.f read order field by field: header, then the first + sort's per-l header (u_dot_norm, nLO, nLO overlap lines), then its k-loop + (two skipped banner lines, the idum/nbmin/nbmax line, the per-band + rtetr/eband lines).""" + r = _Reader(path) + r.record() # elecn + nk = int(r.record()[0]) + r.record() # nloat + eferm = _to_float(r.record()[0]) # non-band path: eferm is header line 4 + + # First sort's per-l header: u_dot_norm, nLO, then nLO overlap lines. + for _ in range(lmax + 1): + r.record() # u_dot_norm(l) + nlo = int(r.record()[0]) + for _ in range(nlo): + r.record() # ovl_LO_u, ovl_LO_udot + + kpoints = [] + for _ in range(nk): + r.skip() # "IK = .. jatom=.." banner + r.skip() # 3-int line + idum_nb = r.record() + nbmin, nbmax = int(idum_nb[1]), int(idum_nb[2]) + eband = np.empty(nbmax - nbmin + 1) + weight = None + for off in range(nbmax - nbmin + 1): + toks = r.record() + rtetr = _to_float(toks[0]) + eband[off] = _to_float(toks[1]) + if off == 0: # tetrahedron weight of the lowest band + weight = rtetr + kpoints.append((nbmin, nbmax, eband, weight)) + return eferm, kpoints + + +# --- band-window selection (set_projections.f, proj_mode==0) ----------------- + +def _select_window(nbmin, nbmax, eband, eferm, e_bot, e_top): + """proj_mode==0 contiguous band selection for one k-point. + + Scan absolute band index ib = nbmin..nbmax over the Fermi-shifted energy + E = eband - eferm. The first ib with e_bot < E <= e_top opens the window; + the first ib above it with E > e_top closes it at ib-1 (scan exits). A + window already open on reaching nbmax closes at nbmax. As in Fortran, + opening at nbmax alone does not validate the window. Returns + (included, nb_bot, nb_top), with zero bounds for an invalid window.""" + opened = False + included = False + nb_bot = nb_top = 0 + for off, ib in enumerate(range(nbmin, nbmax + 1)): + e = eband[off] - eferm + if not opened and e_bot < e <= e_top: + opened = True + nb_bot = ib + elif opened and e > e_top: + nb_top = ib - 1 + included = True + break + elif ib == nbmax and e_bot < e <= e_top: + nb_top = ib + included = True + if not included: + nb_bot = nb_top = 0 + return included, nb_bot, nb_top + + +def _windows_for_spin(almblm, indmftpr, nsort, lmax, e_bot, e_top, proj_mode): + """Per-k (included, nb_bot, nb_top, weight) for one spin's almblm file.""" + if proj_mode != 0: + raise NotImplementedError( + 'oubwin generation is implemented for the energy-window ' + 'projection mode (proj_mode==0); band-index modes 1 and 2 are ' + 'not yet covered by a test fixture') + eferm, kpoints = _read_almblm_windows(almblm, nsort, lmax) + out = [] + for nbmin, nbmax, eband, weight in kpoints: + incl, nb_bot, nb_top = _select_window( + nbmin, nbmax, eband, eferm, e_bot, e_top) + out.append((incl, nb_bot, nb_top, weight)) + return out + + +# --- output ------------------------------------------------------------------ + +def _write_oubwin_file(path, ifso, windows): + """Write one case.oubwin spin file (outbwin.f). Integer fields are i6; + the per-k weight is a list-directed real. Not-included k-points emit only + the flag line.""" + with open(path, 'w') as f: + f.write('%6d\n' % len(windows)) + f.write('%6d\n' % (1 if ifso else 0)) + for incl, nb_bot, nb_top, weight in windows: + f.write('%6d\n' % (1 if incl else 0)) + if incl: + f.write('%6d%6d\n' % (nb_bot, nb_top)) + f.write(' %.16f \n' % weight) + + +def write_oubwin(case): + """Read .almblm{up,dn} (or .almblm) and write the matching + .oubwin{up,dn} (or .oubwin) in the dmftproj format. + + Spin-polarization is inferred from the input files. The spin-orbit flag + written into every file comes from case.indmftpr; under -sp+-so the up/dn + windows must coincide (dmftproj aborts otherwise).""" + indmftpr = case + '.indmftpr' + nsort, lmax = _read_indmftpr_geometry(indmftpr) + ifso = _read_so_flag(indmftpr) + e_bot, e_top, proj_mode = _read_window(indmftpr) + + up, dn = case + '.almblmup', case + '.almblmdn' + spin_polarized = os.path.exists(up) and os.path.exists(dn) + + if spin_polarized: + win_up = _windows_for_spin( + up, indmftpr, nsort, lmax, e_bot, e_top, proj_mode) + win_dn = _windows_for_spin( + dn, indmftpr, nsort, lmax, e_bot, e_top, proj_mode) + if ifso: + for u, d in zip(win_up, win_dn): + if u[0] != d[0] or u[1] != d[1] or u[2] != d[2]: + raise ValueError( + 'spin-orbit run requires identical up/dn band ' + 'windows at every k-point') + _write_oubwin_file(case + '.oubwinup', ifso, win_up) + _write_oubwin_file(case + '.oubwindn', ifso, win_dn) + else: + win = _windows_for_spin( + case + '.almblm', indmftpr, nsort, lmax, e_bot, e_top, proj_mode) + _write_oubwin_file(case + '.oubwin', ifso, win) diff --git a/test/python/wien2k/CMakeLists.txt b/test/python/wien2k/CMakeLists.txt index c43cbed..05031b5 100644 --- a/test/python/wien2k/CMakeLists.txt +++ b/test/python/wien2k/CMakeLists.txt @@ -42,6 +42,15 @@ add_test(NAME Py_wien2k_symqmc_mixing set_property(TEST Py_wien2k_symqmc_mixing APPEND PROPERTY ENVIRONMENT PYTHONPATH=${PROJECT_BINARY_DIR}/python:$ENV{PYTHONPATH} ${SANITIZER_RT_PRELOAD}) +# Pure-Python case.oubwin band-window generator vs the dmftproj Fortran output. +# Reads the existing compressed almblm inputs from the source fixtures and +# compares both spin outputs against CaOs2.oubwinup in a scratch directory. +add_test(NAME Py_wien2k_oubwin_python + COMMAND ${TRIQS_PYTHON_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/wien2k_oubwin_python.py + WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}) +set_property(TEST Py_wien2k_oubwin_python APPEND PROPERTY ENVIRONMENT + PYTHONPATH=${PROJECT_BINARY_DIR}/python:$ENV{PYTHONPATH} ${SANITIZER_RT_PRELOAD}) + add_test(NAME Py_wien2k_kpath_labels COMMAND ${TRIQS_PYTHON_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/test_kpath_labels.py WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}) diff --git a/test/python/wien2k/wien2k_oubwin_python.py b/test/python/wien2k/wien2k_oubwin_python.py new file mode 100644 index 0000000..1b0c17b --- /dev/null +++ b/test/python/wien2k/wien2k_oubwin_python.py @@ -0,0 +1,97 @@ +################################################################################ +# TRIQS: a Toolbox for Research in Interacting Quantum Systems +# (GPL-3.0-or-later) +################################################################################ + +# Verify the pure-Python case.oubwin generator (triqs_dftkit.wien2k.oubwin) +# reproduces the dmftproj Fortran output: regenerate case.oubwinup / case.oubwindn +# from case.almblm{up,dn} + case.indmftpr and compare to the native reference, +# ignoring only trailing whitespace removed from the shipped fixture. +# +# CaOs2 is spin-orbit + spin-polarized, so both outputs match CaOs2.oubwinup. +# Reuse the compressed almblm inputs shipped with the SOC fixture. + +import gzip +import os +import shutil +import tempfile +import numpy as np + +from triqs_dftkit.wien2k import oubwin + +HERE = os.path.dirname(os.path.abspath(__file__)) + + +def _check(case): + tmp = tempfile.mkdtemp() + try: + for ext in ('almblmup', 'almblmdn'): + with gzip.open(os.path.join(HERE, f'{case}.{ext}.gz'), 'rb') as src, \ + open(os.path.join(tmp, f'{case}.{ext}'), 'wb') as dst: + shutil.copyfileobj(src, dst) + shutil.copy(os.path.join(HERE, f'{case}.indmftpr'), tmp) + oubwin.write_oubwin(os.path.join(tmp, case)) + with open(os.path.join(HERE, f'{case}.oubwinup')) as f: + ref = [line.rstrip() for line in f] + for ext in ('oubwinup', 'oubwindn'): + with open(os.path.join(tmp, f'{case}.{ext}')) as f: + got = [line.rstrip() for line in f] + assert got == ref, f'{case}.{ext} differs from dmftproj reference' + finally: + shutil.rmtree(tmp) + + +# Independent expected band ranges for set_projections.f's branch ordering. +for nbmin, energies, expected in ( + (10, [-3., -2., -1., 0.5], (False, 0, 0)), # opens only at nbmax + (5, [0.5], (False, 0, 0)), # nbmin == nbmax + (10, [0., 0.5, 1., 2.], (True, 11, 12)), # strict lower, inclusive upper + (10, [0.5, 1.], (True, 10, 11)), # open window reaches nbmax + (10, [-1., 0., 2.], (False, 0, 0))): # no in-window band + got = oubwin._select_window(nbmin, nbmin + len(energies) - 1, + np.array(energies), 0., 0., 1.) + assert got == expected, (energies, got, expected) + +# Three k-points with distinct weights, a Fermi shift of 10 Ry, and one +# excluded point. The lowest-band weight is used even if that band is outside +# the window; an excluded point emits no band range or weight record. +with tempfile.TemporaryDirectory() as tmp: + almblm = os.path.join(tmp, 'case.almblm') + with open(almblm, 'w') as f: + f.write('''0 +3 +0 +10.0 +1.0 +0 +IK = 1 +0 0 0 +1 10 13 +0.25 9.0 +0.80 10.25 +0.60 10.75 +0.25 12.0 +IK = 2 +0 0 0 +2 20 21 +0.10 8.0 +0.10 9.0 +IK = 3 +0 0 0 +3 30 31 +0.75 10.25 +0.50 10.75 +''') + windows = oubwin._windows_for_spin(almblm, None, 1, 0, 0., 1., 0) + assert windows == [(True, 11, 12, 0.25), (False, 0, 0, 0.10), + (True, 30, 31, 0.75)], windows + output = os.path.join(tmp, 'case.oubwin') + oubwin._write_oubwin_file(output, 0, windows) + with open(output) as f: + assert [line.split() for line in f] == [ + ['3'], ['0'], ['1'], ['11', '12'], ['0.2500000000000000'], + ['0'], ['1'], ['30', '31'], ['0.7500000000000000']] + +_check('CaOs2') + +print('wien2k_oubwin_python: ok') From 20ae97b4c64c283364d9505ad38c61aba20f9151 Mon Sep 17 00:00:00 2001 From: Christopher Albert Date: Mon, 12 Oct 2026 19:36:43 +0200 Subject: [PATCH 02/24] Read each correlated-shell irep record before the SO flag --- python/triqs_dftkit/wien2k/oubwin.py | 14 +++++++++++--- test/python/wien2k/wien2k_oubwin_python.py | 6 ++++++ 2 files changed, 17 insertions(+), 3 deletions(-) diff --git a/python/triqs_dftkit/wien2k/oubwin.py b/python/triqs_dftkit/wien2k/oubwin.py index b5452c8..0316b60 100644 --- a/python/triqs_dftkit/wien2k/oubwin.py +++ b/python/triqs_dftkit/wien2k/oubwin.py @@ -112,6 +112,7 @@ def _read_so_flag(indmftpr): nsort = int(raw[0].split()[0]) i = 3 so = 0 + seen_correlated = False for _ in range(nsort): basis = raw[i].split()[0] i += 1 @@ -122,10 +123,17 @@ def _read_so_flag(indmftpr): ireps = [int(x) for x in raw[i].split()] i += 1 correlated = any(v == 2 for v in l_inc) - if any(n > 0 for n in ireps): - i += 1 + for l, included in enumerate(l_inc): + if included == 2 and ireps[l] > 0: + i += 1 if correlated: - so = int(raw[i].split()[0]) + sort_so = int(raw[i].split()[0]) + if sort_so not in (0, 1): + raise ValueError('spin-orbit flags must be 0 or 1') + if seen_correlated and sort_so != so: + raise NotImplementedError('different spin-orbit flags across correlated sorts are not implemented') + so = sort_so + seen_correlated = True i += 1 return so diff --git a/test/python/wien2k/wien2k_oubwin_python.py b/test/python/wien2k/wien2k_oubwin_python.py index 1b0c17b..93a364f 100644 --- a/test/python/wien2k/wien2k_oubwin_python.py +++ b/test/python/wien2k/wien2k_oubwin_python.py @@ -94,4 +94,10 @@ def _check(case): _check('CaOs2') +with tempfile.TemporaryDirectory() as tmp: + path = os.path.join(tmp, 'multi.indmftpr') + with open(path, 'w') as fh: + fh.write('1\n1\n2\ncomplex\n0 2 2\n0 1 1\n1\n1\n0\n-2 3\n') + assert oubwin._read_so_flag(path) == 0 + print('wien2k_oubwin_python: ok') From 87be8ca73c4366191455f5d546ab9b2e31aedc9c Mon Sep 17 00:00:00 2001 From: Christopher Albert Date: Mon, 12 Oct 2026 19:39:25 +0200 Subject: [PATCH 03/24] Accept inline comments after the projection window --- python/triqs_dftkit/wien2k/oubwin.py | 3 ++- test/python/wien2k/wien2k_oubwin_python.py | 3 +++ 2 files changed, 5 insertions(+), 1 deletion(-) diff --git a/python/triqs_dftkit/wien2k/oubwin.py b/python/triqs_dftkit/wien2k/oubwin.py index 0316b60..a575536 100644 --- a/python/triqs_dftkit/wien2k/oubwin.py +++ b/python/triqs_dftkit/wien2k/oubwin.py @@ -85,7 +85,8 @@ def _read_window(indmftpr): Try list-directed `e_bot e_top proj_mode`; on failure fall back to `e_bot e_top` with proj_mode=0 (dmftproj.f:182-197).""" - lines = [l for l in open(indmftpr).read().splitlines() if l.strip()] + lines = [l.split('!')[0].strip() for l in open(indmftpr)] + lines = [l for l in lines if l] toks = lines[-1].split() e_bot, e_top = _to_float(toks[0]), _to_float(toks[1]) proj_mode = int(toks[2]) if len(toks) >= 3 else 0 diff --git a/test/python/wien2k/wien2k_oubwin_python.py b/test/python/wien2k/wien2k_oubwin_python.py index 93a364f..26b427a 100644 --- a/test/python/wien2k/wien2k_oubwin_python.py +++ b/test/python/wien2k/wien2k_oubwin_python.py @@ -99,5 +99,8 @@ def _check(case): with open(path, 'w') as fh: fh.write('1\n1\n2\ncomplex\n0 2 2\n0 1 1\n1\n1\n0\n-2 3\n') assert oubwin._read_so_flag(path) == 0 + with open(path, 'a') as fh: + fh.write('-2 3 ! default energy-window mode\n') + assert oubwin._read_window(path) == (-2., 3., 0) print('wien2k_oubwin_python: ok') From 4037eaa203151ba4c1cf51f3f1f4d70ddfe28b18 Mon Sep 17 00:00:00 2001 From: Christopher Albert Date: Tue, 16 Jun 2026 15:11:08 +0200 Subject: [PATCH 04/24] [wien2k] pure-Python case.ctqmcout correlated-shell projectors Read the almblm coefficients, assemble and locally rotate correlated projectors, apply the cubic/complex basis, and Loewdin-orthonormalize the stacked shells before writing ctqmcout. Part of #7, following #8. Keep the native separate window-open/valid flags. Validate matching SO spin windows and use each spin's own band offsets. Reject unsupported non-SO, band-index, cubic p/f and non-identity struct rotation paths instead of producing misleading files; subsequent port stages add them. Reuse the current full-rank CaOs2 inputs and #8 fixture handling. Compare integer fields exactly and finite float fields at atol=1e-7, rtol=0. Add regressions for final-band-only windows and mismatched SO spins. Local validation gives max native residual 1.3e-8 and full 20x50 projector orthonormality error 3.2e-15. The old rank-deficient-window claims no longer apply to this fixture. --- python/triqs_dftkit/wien2k/ctqmcout.py | 633 +++++++++++++++++++ test/python/wien2k/CMakeLists.txt | 7 + test/python/wien2k/wien2k_ctqmcout_python.py | 80 +++ 3 files changed, 720 insertions(+) create mode 100644 python/triqs_dftkit/wien2k/ctqmcout.py create mode 100644 test/python/wien2k/wien2k_ctqmcout_python.py diff --git a/python/triqs_dftkit/wien2k/ctqmcout.py b/python/triqs_dftkit/wien2k/ctqmcout.py new file mode 100644 index 0000000..839303f --- /dev/null +++ b/python/triqs_dftkit/wien2k/ctqmcout.py @@ -0,0 +1,633 @@ +################################################################################ +# +# TRIQS: a Toolbox for Research in Interacting Quantum Systems +# +# Copyright (C) 2011 by L. Pourovskii, V. Vildosola, C. Martins, M. Aichhorn +# +# TRIQS is free software: you can redistribute it and/or modify it under the +# terms of the GNU General Public License as published by the Free Software +# Foundation, either version 3 of the License, or (at your option) any later +# version. +# +# TRIQS is distributed in the hope that it will be useful, but WITHOUT ANY +# WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS +# FOR A PARTICULAR PURPOSE. See the GNU General Public License for more +# details. +# +# You should have received a copy of the GNU General Public License along with +# TRIQS. If not, see . +# +################################################################################ + +"""Pure-Python generation of the dmftproj correlated-shell projector file +(case.ctqmcout), replacing the projector path of the dmftproj Fortran +executable (outputqmc.f subroutine outqmc). + +Given the alm/blm coefficient files (case.almblmup / case.almblmdn, one per +spin), the projector definition (case.indmftpr), the structure +(case.struct) and the symmetry input (case.dmftsym), this rebuilds the +correlated (Wannier) projector pr_crorb%mat_rep and writes case.ctqmcout in +the format the converter reads. + +It follows the Fortran path field by field: + +- almblm read order (dmftproj.f:559-689): header, per-sort per-l overlap + block, then per-k banners + idum/nbmin/nbmax + rtetr/eband lines, then the + per-(l,m) (Alm,Blm) / Clm complex coefficients in the canonical Wien2k lm + packing lm = l*l + (m+l) + 1. +- band-window selection (set_projections.f:89-129, proj_mode==0). +- raw correlated projector P(m,ib) = Alm(lm) + sum_ilo Clm(ilo,lm)*ovl_LO_u + (set_projections.f:243-267); Blm and the radial s12 do not enter pr_crorb. +- local rotation rot_projectmat (Wigner-D of rotloc, identity here) then the + angular-basis transform mat_rep = transmat . (Rloc . P) where transmat = + is the cubic-harmonics transform (set_projections.f:450-478). +- Loewdin orthonormalization of the stacked correlated projectors, + P <- O^{-1/2} P with O = D D^H over all correlated rows + (orthogonal_wannier_SO, dmftproj.f:847). This step is what the ctqmcout + numbers carry; it is applied per k over the full ndim x nbands stack. +- the Rloc spinor block rotloc%rotrep (outputqmc.f:303-313), built from the + symmetry operation mapping the representative atom onto each equivalent one + (set_rotloc.f / setsym.f). + +ctqmcout layout is outputqmc.f:66-613. The cubic transform coefficients are +stored in dmftproj via a single-precision CMPLX cast (set_ang_trans.f:146); +to match the committed file the transmat is cast to complex64 before use +(e.g. 0.70710676908 for 1/sqrt2). This step supports spin-polarized SO +calculations with identity struct local rotations; other paths are rejected. +""" + +import math +import os +import numpy as np + + +# --- list-directed token stream over a Fortran free-form text file ----------- + +class _Reader: + def __init__(self, path): + with open(path) as fh: + self._lines = fh.read().splitlines() + self._i = 0 + + def skip(self): + self._i += 1 + + def record(self): + toks = self._lines[self._i].split() + self._i += 1 + return toks + + +def _to_float(tok): + return float(tok.replace('D', 'E').replace('d', 'e')) + + +def _to_complex(s): + s = s.strip().lstrip('(').rstrip(')') + re_s, im_s = s.split(',') + return complex(_to_float(re_s), _to_float(im_s)) + + +def _read_complex(r): + """Read one list-directed complex `(re,im)` value, possibly split over + whitespace tokens.""" + buf = list(r.record()) + while ')' not in ''.join(buf): + buf += r.record() + return _to_complex(''.join(buf)) + + +def _read_two_complex(r): + """Read a record holding two list-directed complex values (Alm, Blm).""" + buf = list(r.record()) + while ''.join(buf).count(')') < 2: + buf += r.record() + s = ''.join(buf) + cut = s.index(')') + 1 + return _to_complex(s[:cut]), _to_complex(s[cut:]) + + +# --- angular basis: cubic d transform transmat = ------------------ +# Wien2k cubic d convention dz2, dx2-y2, dxy, dxz, dyz (set_ang_trans cubic); +# identical to symqmc._CUBIC[2]. + +_CUBIC = { + 2: np.array([ + [0, 0, 1, 0, 0], + [2 ** -0.5, 0, 0, 0, 2 ** -0.5], + [-(2 ** -0.5), 0, 0, 0, 2 ** -0.5], + [0, 2 ** -0.5, 0, -(2 ** -0.5), 0], + [0, 2 ** -0.5, 0, 2 ** -0.5, 0], + ], dtype=complex), +} + + +def _reptrans(basis, l): + """transmat = . dmftproj stores cubic/fromfile coefficients via a + single-precision CMPLX cast (set_ang_trans.f:146); reproduce the float32 + truncation of these coefficients. Other native phase operations still + differ at the single-precision floor.""" + if basis == 'cubic' and l in _CUBIC: + return _CUBIC[l].astype(np.complex64).astype(np.complex128) + if basis == 'cubic' and l != 0: + raise NotImplementedError('cubic ctqmcout currently supports s and d shells') + return np.eye(2 * l + 1, dtype=complex) + + +# --- Wigner D matrix (dmftproj convention, setsym.f dmat) -------------------- + +def _small_d(l, m, n, b): + f1 = (math.factorial(l + m) * math.factorial(l - m)) / \ + (math.factorial(l + n) * math.factorial(l - n)) + s = 0.0 + for t in range(0, 2 * l + 1): + if (l - m - t) >= 0 and (l - n - t) >= 0 and (t + n + m) >= 0: + f2 = (math.factorial(l + n) * math.factorial(l - n)) / \ + (math.factorial(l - m - t) * math.factorial(m + n + t) * + math.factorial(l - n - t) * math.factorial(t)) + f3 = 1.0 if (2 * l - m - n - 2 * t) == 0 \ + else math.sin(b / 2) ** (2 * l - m - n - 2 * t) + f4 = 1.0 if (2 * t + n + m) == 0 \ + else math.cos(b / 2) ** (2 * t + n + m) + s += (-1) ** (l - m - t) * f2 * f3 * f4 + return math.sqrt(f1) * s + + +def _dmat(l, a, b, c, det): + D = np.zeros((2 * l + 1, 2 * l + 1), dtype=complex) + for m in range(-l, l + 1): + for n in range(-l, l + 1): + v = np.exp(1j * n * a) * np.exp(1j * m * c) * _small_d(l, m, n, b) + if det < -0.5: + v *= (-1) ** l + D[m + l, n + l] = v + return D + + +def _tmat(l): + T = np.zeros((2 * l + 1, 2 * l + 1), dtype=complex) + for m in range(-l, l + 1): + T[-m + l, m + l] = (-1) ** m + return T + + +def _sqrt_inv(O): + """O^{-1/2} of a Hermitian matrix (orthogonal.f sqrtm with inv=.TRUE.: + Z diag(w^{-1/2}) Z^H). dmftproj evaluates 1/sqrt of the eigenvalue as a + *complex* sqrt (W_comp = CMPLX(W,0)), so a (numerically) negative + eigenvalue contributes i/sqrt(|w|) rather than NaN; reproduce that with a + complex power. The final result D1 @ conj(Z).T matches sqrtm exactly.""" + w, Z = np.linalg.eigh(O) + D1 = Z * (w.astype(complex) ** -0.5) # Z @ diag(w^{-1/2}) + return D1 @ np.conj(Z).T + + +# --- inputs ------------------------------------------------------------------ + +def _read_indmftpr(indmftpr): + raw = [l.split('!')[0].strip() for l in open(indmftpr)] + raw = [l for l in raw if l != ''] + nsort = int(raw[0].split()[0]) + mult = [int(x) for x in raw[1].split()][:nsort] + lmax = int(raw[2].split()[0]) + i = 3 + so = 0 + sorts = [] + for isort in range(nsort): + basis = raw[i].split()[0] + i += 1 + if basis == 'fromfile': + i += 1 + l_inc = [int(x) for x in raw[i].split()] + i += 1 + ireps = [int(x) for x in raw[i].split()] + i += 1 + correlated_ls = [l for l in range(len(l_inc)) if l_inc[l] == 2] + included_ls = [l for l in range(len(l_inc)) if l_inc[l] in (1, 2)] + if any(n > 0 for n in ireps): + i += 1 + if correlated_ls: + so = int(raw[i].split()[0]) + i += 1 + sorts.append(dict(basis=basis, correlated_ls=correlated_ls, + included_ls=included_ls)) + last = raw[-1].split() + e_bot, e_top = _to_float(last[0]), _to_float(last[1]) + proj_mode = int(last[2]) if len(last) >= 3 else 0 + return dict(nsort=nsort, mult=mult, lmax=lmax, sorts=sorts, so=so, + e_bot=e_bot, e_top=e_top, proj_mode=proj_mode) + + +def _read_dmftsym(path): + lines = open(path).read().split('\n') + nsym = int(lines[0].split()[0]) + perms = [[int(x) for x in lines[1 + i].split()] for i in range(nsym)] + starts = [i for i, l in enumerate(lines) if 'Sym. op.' in l] + ops = [] + for k, s in enumerate(starts[:nsym]): + toks = lines[s + 1].split() + a, b, g = (math.radians(float(x)) for x in toks[:3]) + iprop = int(toks[3]) + krotm = np.array([[_to_float(x) for x in lines[s + 2 + r].split()] + for r in range(3)]) + ops.append(dict(perm=perms[k], a=a, b=b, g=g, iprop=iprop, + krotm=krotm)) + return nsym, ops + + +# --- almblm parsing ---------------------------------------------------------- + +def _read_almblm(path, info): + nsort = info['nsort'] + lmax = info['lmax'] + mult = info['mult'] + nlm = (lmax + 1) ** 2 + natom = sum(mult) + + r = _Reader(path) + elecn = _to_float(r.record()[0]) + nk = int(r.record()[0]) + r.record() # nloat + eferm = _to_float(r.record()[0]) + + nLO = {} + ovl_LO_u = {} + kp = [None] * nk + + for isrt in range(1, nsort + 1): + for l in range(lmax + 1): + r.record() # u_dot_norm(l) + n = int(r.record()[0]) + nLO[(l, isrt)] = n + for ilo in range(1, n + 1): + toks = r.record() + ovl_LO_u[(ilo, l, isrt)] = _to_float(toks[0]) + for ik in range(nk): + r.skip() # "IK = .." banner + r.skip() # 3-int line + head = r.record() + nbmin, nbmax = int(head[1]), int(head[2]) + nb = nbmax - nbmin + 1 + if kp[ik] is None: + kp[ik] = dict( + nbmin=nbmin, nbmax=nbmax, eband=None, weight=None, + Alm=np.zeros((nlm, natom + 1, nb), dtype=complex), + Clm=np.zeros((1, nlm, natom + 1, nb), dtype=complex)) + eband = np.empty(nb) + weight = None + for off in range(nb): + toks = r.record() + if off == 0: + weight = _to_float(toks[0]) + eband[off] = _to_float(toks[1]) + eband = eband - eferm + if kp[ik]['eband'] is None: + kp[ik]['eband'] = eband + kp[ik]['weight'] = weight + for imu in range(1, mult[isrt - 1] + 1): + iatom = sum(mult[:isrt - 1]) + imu + r.skip() # banner + r.record() # idum + for off in range(nb): + lm = 0 + for l in range(lmax + 1): + for m in range(-l, l + 1): + alm, _blm = _read_two_complex(r) + kp[ik]['Alm'][lm, iatom, off] = alm + for ilo in range(nLO[(l, isrt)]): + clm = _read_complex(r) + kp[ik]['Clm'][ilo, lm, iatom, off] = clm + lm += 1 + + return dict(elecn=elecn, eferm=eferm, nk=nk, nlm=nlm, natom=natom, + nLO=nLO, ovl_LO_u=ovl_LO_u, kp=kp) + + +# --- band-window selection (set_projections.f, proj_mode==0) ----------------- + +def _select_window(nbmin, nbmax, eband, e1, e2): + opened = False + included = False + nb_bot = nb_top = 0 + for off, ib in enumerate(range(nbmin, nbmax + 1)): + e = eband[off] + if not opened and e > e1 and e <= e2: + opened = True + nb_bot = ib + elif opened and e > e2: + nb_top = ib - 1 + included = True + break + elif ib == nbmax and e > e1 and e <= e2: + nb_top = ib + included = True + if not included: + nb_bot = nb_top = 0 + return included, nb_bot, nb_top + + +# --- correlated / included orbital descriptors ------------------------------- + +def _build_crorbs(info): + crorbs = [] + for isort in range(1, info['nsort'] + 1): + sortinfo = info['sorts'][isort - 1] + for l in sortinfo['correlated_ls']: + for imu in range(1, info['mult'][isort - 1] + 1): + atom = sum(info['mult'][:isort - 1]) + imu + crorbs.append(dict(atom=atom, sort=isort, l=l, + basis=sortinfo['basis'], first=(imu == 1))) + return crorbs + + +def _build_orbs(info): + orbs = [] + for isort in range(1, info['nsort'] + 1): + sortinfo = info['sorts'][isort - 1] + for l in sortinfo['included_ls']: + for imu in range(1, info['mult'][isort - 1] + 1): + atom = sum(info['mult'][:isort - 1]) + imu + orbs.append(dict(atom=atom, sort=isort, l=l)) + return orbs + + +# --- Rloc spinor representation (set_rotloc.f / setsym.f) --------------------- + +def _rloc_rotrep(op, l, transmat): + """rotloc%rotrep(l)%mat, the 2(2l+1) spinor rotation in the new basis for a + non-mixing SO shell, with identity struct local rotation (rotloc_ref + Euler = 0). rotloc%rotl = blkdiag(ephase*D, conj(ephase)*D) with + D = D(R[isym])_{lm}, ephase = exp(i*phase/2); rotrep = S rotl S^H, + S = blkdiag(transmat, transmat). Returns (rotrep, timeinv).""" + a, b, g, iprop = op['a'], op['b'], op['g'], op['iprop'] + krotm = op['krotm'] + det2 = krotm[0, 0] * krotm[1, 1] - krotm[0, 1] * krotm[1, 0] + timeinv = det2 < 0.0 + phase = (g - a) if timeinv else (a + g) + D = _dmat(l, a, b, g, float(iprop)) + if timeinv: + D = _tmat(l) @ np.conj(D) # setsym.f:320-326 orbital time reversal + ephase = np.exp(1j * phase / 2) + d = 2 * l + 1 + rotl = np.zeros((2 * d, 2 * d), dtype=complex) + rotl[:d, :d] = ephase * D + rotl[d:, d:] = np.conj(ephase) * D + S = np.zeros((2 * d, 2 * d), dtype=complex) + S[:d, :d] = transmat + S[d:, d:] = transmat + rotrep = S @ rotl @ np.conj(S.T) + return rotrep, timeinv + + +# --- ctqmcout writer --------------------------------------------------------- + +def _fmt(x): + """One list-directed real, gfortran-style (leading sign space, ~17 sig).""" + return ' %.16E' % float(x) + + +def _w(f, arr): + f.write(''.join(_fmt(x) for x in arr) + '\n') + + +def _fmt_scalar(x): + x = float(x) + return '%.16f' % x if abs(x) < 1e5 else '%.16E' % x + + +def write_ctqmcout(case): + """Read .almblm{up,dn}, .indmftpr, .struct, + .dmftsym and write .ctqmcout in the dmftproj format.""" + info = _read_indmftpr(case + '.indmftpr') + if not info['so']: + raise NotImplementedError('non-spin-orbit ctqmcout is not implemented yet') + if info['proj_mode'] != 0: + raise NotImplementedError('ctqmcout currently supports projection mode 0') + with open(case + '.struct') as f: + struct_lines = f.readlines() + for i, line in enumerate(struct_lines): + if 'LOCAL ROT MATRIX:' in line: + rows = [line.split(':', 1)[1], *struct_lines[i + 1:i + 3]] + rotation = np.array([[float(x) for x in row.split()] for row in rows]) + if not np.allclose(rotation, np.eye(3), atol=1e-7, rtol=0): + raise NotImplementedError('non-identity struct local rotations are not implemented yet') + nsym, ops = _read_dmftsym(case + '.dmftsym') + + up, dn = case + '.almblmup', case + '.almblmdn' + if os.path.exists(up) and os.path.exists(dn): + spin_files = [up, dn] + else: + spin_files = [case + '.almblm'] + ifSP = len(spin_files) == 2 + ifSO = bool(info['so']) + if not ifSP: + raise ValueError('spin-orbit ctqmcout requires both up and down almblm files') + ns = 2 if ifSP else 1 + + spins = [_read_almblm(p, info) for p in spin_files] + nk = spins[0]['nk'] + elecn = spins[0]['elecn'] + + crorbs = _build_crorbs(info) + if any(cr['basis'] == 'fromfile' for cr in crorbs): + raise NotImplementedError( + 'ctqmcout for fromfile/mixing correlated bases is not yet covered ' + 'by a test fixture; cubic and complex bases are supported') + orbs = _build_orbs(info) + ncrorb = len(crorbs) + norb = len(orbs) + + # window in [e_bot, e_top] + windows = [] + for ik in range(nk): + kp = spins[0]['kp'][ik] + windows.append(_select_window(kp['nbmin'], kp['nbmax'], kp['eband'], + info['e_bot'], info['e_top'])) + + for spin in spins[1:]: + if spin['nk'] != nk: + raise ValueError('up/down k-point counts differ') + for ik, window in enumerate(windows): + kp = spin['kp'][ik] + other = _select_window(kp['nbmin'], kp['nbmax'], kp['eband'], + info['e_bot'], info['e_top']) + if other != window: + raise ValueError('spin-orbit run requires identical up/dn band windows') + if not all(window[0] for window in windows): + raise ValueError('ctqmcout requires an included band window at every k-point') + + # window below e_bot (for qbbot) + win_below = [] + for ik in range(nk): + kp = spins[0]['kp'][ik] + win_below.append(_select_window(kp['nbmin'], kp['nbmax'], kp['eband'], + -1e6, info['e_bot'])) + + # qbbot: point integration over bands below e_bot, is=1 only under SO + qbbot = 0.0 + for ispin in range(ns): + for ik in range(nk): + incl, nb_bot, nb_top = win_below[ik] + if incl: + qbbot += (nb_top - nb_bot + 1) * spins[ispin]['kp'][ik]['weight'] + if ifSO: + break + + transmats = {(cr['l'], cr['sort']): _reptrans(cr['basis'], cr['l']) + for cr in crorbs} + + # rotloc Euler angles per crorb: the symmetry op mapping the representative + # atom of the sort onto this atom (set_rotloc.f). With identity struct + # local rotation, rotloc%(a,b,g,iprop) are that op's Euler angles, and + # rot_projectmat applies dmat(l, a, b, g, iprop) in the |lm> basis + # (rot_projectmat.f:59-65). For atom 2 this is a non-trivial in-plane + # rotation (a=270) that mixes the m-rows; omitting it flips the m=1,2 rows. + rotloc_op = {} + for icr, cr in enumerate(crorbs): + iref = sum(info['mult'][:cr['sort'] - 1]) + 1 + rotloc_op[icr] = next(o for o in ops + if o['perm'][iref - 1] == cr['atom']) + + # ---- raw correlated projector mat_rep, then Loewdin orthonormalize ---- + # mat_rep[(icr, ik, is)] -> (2l+1, nbsel) + mat_rep = {} + for icr, cr in enumerate(crorbs): + l = cr['l'] + atom = cr['atom'] + sort = cr['sort'] + transmat = transmats[(l, sort)] + op = rotloc_op[icr] + rot = _dmat(l, op['a'], op['b'], op['g'], float(op['iprop'])) + for ik in range(nk): + incl, nb_bot, nb_top = windows[ik] + if not incl: + continue + for ispin in range(ns): + sp = spins[ispin] + kp = sp['kp'][ik] + off_bot = nb_bot - kp['nbmin'] + off_top = nb_top - kp['nbmin'] + nlo = sp['nLO'][(l, sort)] + nbsel = off_top - off_bot + 1 + P = np.zeros((2 * l + 1, nbsel), dtype=complex) + for mi, m in enumerate(range(-l, l + 1)): + lm = l * l + (m + l) # 0-based packed index + for j, off in enumerate(range(off_bot, off_top + 1)): + val = kp['Alm'][lm, atom, off] + for ilo in range(nlo): + val += kp['Clm'][ilo, lm, atom, off] * \ + sp['ovl_LO_u'][(ilo + 1, l, sort)] + P[mi, j] = val + # rot_projectmat (local rotation) then the basis transform + P = transmat @ (rot @ P) + mat_rep[(icr, ik, ispin)] = P + + # Loewdin: per k stack all crorb rows (is=1 block then is=2 block per crorb) + for ik in range(nk): + incl, nb_bot, nb_top = windows[ik] + if not incl: + continue + blocks = [] + layout = [] # (icr, is, nrows) + for icr, cr in enumerate(crorbs): + l = cr['l'] + for ispin in range(ns): + blocks.append(mat_rep[(icr, ik, ispin)]) + layout.append((icr, ispin, 2 * l + 1)) + D = np.vstack(blocks) # ndim x nbnd + O = D @ np.conj(D.T) + S = _sqrt_inv(O) + D_orth = S @ D + row = 0 + for icr, ispin, nrows in layout: + mat_rep[(icr, ik, ispin)] = D_orth[row:row + nrows, :] + row += nrows + + # ---- Rloc rotrep per crorb ---- + rloc_blocks = [] + for cr in crorbs: + l = cr['l'] + transmat = transmats[(l, cr['sort'])] + iref = sum(info['mult'][:cr['sort'] - 1]) + 1 + op = next(o for o in ops if o['perm'][iref - 1] == cr['atom']) + rloc_blocks.append(_rloc_rotrep(op, l, transmat)) + + # ---- write ---- + with open(case + '.ctqmcout', 'w') as f: + f.write('13.605698\n') + f.write('%6d\n' % nk) + f.write('%6d\n' % (1 if ifSP else 0)) + f.write('%6d\n' % (1 if ifSO else 0)) + f.write(' %s\n' % _fmt_scalar(qbbot)) + f.write(' %s\n' % _fmt_scalar(elecn)) + + f.write('%6d\n' % norb) + for o in orbs: + dim = 2 * (2 * o['l'] + 1) if ifSO else 2 * o['l'] + 1 + f.write('%6d %6d %6d %6d \n' % (o['atom'], o['sort'], o['l'], dim)) + + f.write('%6d\n' % ncrorb) + for cr in crorbs: + l = cr['l'] + size = 2 * (2 * l + 1) if ifSO else 2 * l + 1 + f.write('%6d %6d %6d %6d %6d %6d \n' % + (cr['atom'], cr['sort'], l, size, 1, 1)) + + # Rloc block per crorb (non-mixing SP+SO whole shell) + for rotrep, timeinv in rloc_blocks: + for m in range(rotrep.shape[0]): + _w(f, rotrep[m, :].real) + for m in range(rotrep.shape[0]): + _w(f, rotrep[m, :].imag) + f.write('%6d\n' % (1 if timeinv else 0)) + + # complex-harmonics -> basis transform block (crorb%first only) + for cr in crorbs: + if not cr['first']: + continue + l = cr['l'] + transmat = transmats[(l, cr['sort'])] + d = 2 * l + 1 + spinrot = np.zeros((2 * d, 2 * d), dtype=complex) + spinrot[:d, :d] = transmat + spinrot[d:, d:] = transmat + f.write('%6d %6d \n' % (1, 2 * d)) + for m in range(2 * d): + _w(f, spinrot[m, :].real) + for m in range(2 * d): + _w(f, spinrot[m, :].imag) + + # number of bands per k (skip is=2 under SO) + for ispin in range(ns): + if ifSP and ifSO and ispin == 1: + continue + for ik in range(nk): + incl, nb_bot, nb_top = windows[ik] + f.write('%6d\n' % abs(nb_top - nb_bot + 1)) + + # projector block: DO ik, DO icrorb (non-mixing SO whole-shell) + for ik in range(nk): + for icr, cr in enumerate(crorbs): + l = cr['l'] + for ispin in range(ns): + P = mat_rep[(icr, ik, ispin)] + for mi in range(2 * l + 1): + _w(f, P[mi, :].real) + for ispin in range(ns): + P = mat_rep[(icr, ik, ispin)] + for mi in range(2 * l + 1): + _w(f, P[mi, :].imag) + + # k-weights + for ik in range(nk): + f.write(' %s\n' % _fmt_scalar(spins[0]['kp'][ik]['weight'])) + + # H(k) eigenvalues (skip is=2 under SO) + for ispin in range(ns): + if ifSP and ifSO and ispin == 1: + continue + for ik in range(nk): + incl, nb_bot, nb_top = windows[ik] + kp = spins[ispin]['kp'][ik] + for ib in range(nb_bot, nb_top + 1): + f.write(' %s\n' % _fmt_scalar(kp['eband'][ib - kp['nbmin']])) diff --git a/test/python/wien2k/CMakeLists.txt b/test/python/wien2k/CMakeLists.txt index 05031b5..6b9c2ce 100644 --- a/test/python/wien2k/CMakeLists.txt +++ b/test/python/wien2k/CMakeLists.txt @@ -51,6 +51,13 @@ add_test(NAME Py_wien2k_oubwin_python set_property(TEST Py_wien2k_oubwin_python APPEND PROPERTY ENVIRONMENT PYTHONPATH=${PROJECT_BINARY_DIR}/python:$ENV{PYTHONPATH} ${SANITIZER_RT_PRELOAD}) +# Pure-Python correlated-shell projector generator vs the native fixture. +add_test(NAME Py_wien2k_ctqmcout_python + COMMAND ${TRIQS_PYTHON_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/wien2k_ctqmcout_python.py + WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}) +set_property(TEST Py_wien2k_ctqmcout_python APPEND PROPERTY ENVIRONMENT + PYTHONPATH=${PROJECT_BINARY_DIR}/python:$ENV{PYTHONPATH} ${SANITIZER_RT_PRELOAD}) + add_test(NAME Py_wien2k_kpath_labels COMMAND ${TRIQS_PYTHON_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/test_kpath_labels.py WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}) diff --git a/test/python/wien2k/wien2k_ctqmcout_python.py b/test/python/wien2k/wien2k_ctqmcout_python.py new file mode 100644 index 0000000..a85b5a1 --- /dev/null +++ b/test/python/wien2k/wien2k_ctqmcout_python.py @@ -0,0 +1,80 @@ +################################################################################ +# TRIQS: a Toolbox for Research in Interacting Quantum Systems +# (GPL-3.0-or-later) +################################################################################ + +# Verify the pure-Python case.ctqmcout generator (triqs_dftkit.wien2k.ctqmcout) +# reproduces the dmftproj Fortran correlated-shell projectors: regenerate +# case.ctqmcout from case.almblm{up,dn} + case.indmftpr + case.struct + +# case.dmftsym and compare to the committed dmftproj reference. +# +# CaOs2 is spin-orbit + spin-polarized, cubic, two equivalent correlated d atoms. +# Integer fields must match exactly; floats are compared at 1e-7: dmftproj stores +# the cubic basis transform through a single-precision CMPLX cast, so its +# projectors carry ~1e-7 noise that the double-precision generator reproduces to +# the same floor (cf. the symqmc mixing test). + +import gzip +import os +import shutil +import tempfile +import numpy as np + +from triqs_dftkit.wien2k import ctqmcout + +HERE = os.path.dirname(os.path.abspath(__file__)) + + +def _gunzip(src, dst): + with gzip.open(src, 'rb') as fi, open(dst, 'wb') as fo: + shutil.copyfileobj(fi, fo) + + +def _compare(got_path, ref_path): + got = open(got_path).read().split() + ref = open(ref_path).read().split() + assert len(got) == len(ref), (len(got), len(ref)) + floats = [] + for a, b in zip(got, ref): + if b.lstrip('-').isdigit(): + assert int(a) == int(b), (a, b) + else: + floats.append((float(a), float(b))) + a, b = np.array(floats).T + np.testing.assert_allclose(a, b, atol=1e-7, rtol=0, equal_nan=False) + + +def _check(case): + tmp = tempfile.mkdtemp() + try: + for ext in ('indmftpr', 'struct', 'dmftsym'): + shutil.copy(os.path.join(HERE, f'{case}.{ext}'), + os.path.join(tmp, f'{case}.{ext}')) + for ext in ('almblmup', 'almblmdn'): + _gunzip(os.path.join(HERE, f'{case}.{ext}.gz'), + os.path.join(tmp, f'{case}.{ext}')) + ctqmcout.write_ctqmcout(os.path.join(tmp, case)) + _compare(os.path.join(tmp, f'{case}.ctqmcout'), + os.path.join(HERE, f'{case}.ctqmcout')) + # A mismatched SO spin window must fail before replacing the output. + dn = os.path.join(tmp, f'{case}.almblmdn') + with open(dn) as f: + lines = f.readlines() + lines[3] = '100.0\n' # Shift all down-spin bands outside the window. + with open(dn, 'w') as f: + f.writelines(lines) + try: + ctqmcout.write_ctqmcout(os.path.join(tmp, case)) + except ValueError as error: + assert 'identical up/dn band windows' in str(error), error + else: + raise AssertionError('mismatched SO spin windows were accepted') + finally: + shutil.rmtree(tmp) + + +assert ctqmcout._select_window(10, 13, [-3., -2., -1., 0.5], 0., 1.) == (False, 0, 0) +assert ctqmcout._select_window(5, 5, [0.5], 0., 1.) == (False, 0, 0) +_check('CaOs2') + +print('wien2k_ctqmcout_python: ok') From 9bc18c38f482e550c7b700b682a65aab9c95f7fb Mon Sep 17 00:00:00 2001 From: Christopher Albert Date: Mon, 12 Oct 2026 19:37:09 +0200 Subject: [PATCH 05/24] Validate correlated-shell records and projector overlap rank --- python/triqs_dftkit/wien2k/ctqmcout.py | 24 +++++++++++++++++--- test/python/wien2k/wien2k_ctqmcout_python.py | 19 ++++++++++++++++ 2 files changed, 40 insertions(+), 3 deletions(-) diff --git a/python/triqs_dftkit/wien2k/ctqmcout.py b/python/triqs_dftkit/wien2k/ctqmcout.py index 839303f..852389d 100644 --- a/python/triqs_dftkit/wien2k/ctqmcout.py +++ b/python/triqs_dftkit/wien2k/ctqmcout.py @@ -178,6 +178,8 @@ def _sqrt_inv(O): eigenvalue contributes i/sqrt(|w|) rather than NaN; reproduce that with a complex power. The final result D1 @ conj(Z).T matches sqrtm exactly.""" w, Z = np.linalg.eigh(O) + if w[0] <= np.finfo(float).eps * len(w) * abs(w[-1]): + raise ValueError('Loewdin overlap is rank deficient; widen the projection window') D1 = Z * (w.astype(complex) ** -0.5) # Z @ diag(w^{-1/2}) return D1 @ np.conj(Z).T @@ -204,10 +206,18 @@ def _read_indmftpr(indmftpr): i += 1 correlated_ls = [l for l in range(len(l_inc)) if l_inc[l] == 2] included_ls = [l for l in range(len(l_inc)) if l_inc[l] in (1, 2)] - if any(n > 0 for n in ireps): - i += 1 + for l in correlated_ls: + if ireps[l] > 1 or (ireps[l] == 1 and raw[i].strip() != '1'): + raise NotImplementedError('selection of individual irreducible representations is not implemented') + if ireps[l] > 0: + i += 1 if correlated_ls: - so = int(raw[i].split()[0]) + sort_so = int(raw[i].split()[0]) + if sort_so not in (0, 1): + raise ValueError('spin-orbit flags must be 0 or 1') + if any(s['correlated_ls'] for s in sorts) and sort_so != so: + raise NotImplementedError('different spin-orbit flags across correlated sorts are not implemented') + so = sort_so i += 1 sorts.append(dict(basis=basis, correlated_ls=correlated_ls, included_ls=included_ls)) @@ -258,6 +268,8 @@ def _read_almblm(path, info): for l in range(lmax + 1): r.record() # u_dot_norm(l) n = int(r.record()[0]) + if n > 1: + raise NotImplementedError('more than one local orbital per angular momentum is not implemented') nLO[(l, isrt)] = n for ilo in range(1, n + 1): toks = r.record() @@ -463,6 +475,12 @@ def write_ctqmcout(case): win_below.append(_select_window(kp['nbmin'], kp['nbmax'], kp['eband'], -1e6, info['e_bot'])) + for spin in spins[1:]: + for ik, kp in enumerate(spin['kp']): + lower = _select_window(kp['nbmin'], kp['nbmax'], kp['eband'], -1e6, info['e_bot']) + if lower != win_below[ik]: + raise ValueError('spin-orbit run requires identical up/dn below-window bands') + # qbbot: point integration over bands below e_bot, is=1 only under SO qbbot = 0.0 for ispin in range(ns): diff --git a/test/python/wien2k/wien2k_ctqmcout_python.py b/test/python/wien2k/wien2k_ctqmcout_python.py index a85b5a1..83f5fe1 100644 --- a/test/python/wien2k/wien2k_ctqmcout_python.py +++ b/test/python/wien2k/wien2k_ctqmcout_python.py @@ -77,4 +77,23 @@ def _check(case): assert ctqmcout._select_window(5, 5, [0.5], 0., 1.) == (False, 0, 0) _check('CaOs2') +for scale in (1., 1e-20): + overlap = np.diag([scale, 2 * scale]).astype(complex) + inverse = ctqmcout._sqrt_inv(overlap) + np.testing.assert_allclose(inverse @ overlap @ inverse.conj().T, + np.eye(2), atol=1e-14, rtol=0) +try: + ctqmcout._sqrt_inv(np.diag([0., 1.]).astype(complex)) +except ValueError as error: + assert 'rank deficient' in str(error) +else: + raise AssertionError('singular overlap was accepted') + +with tempfile.TemporaryDirectory() as tmp: + path = os.path.join(tmp, 'multi.indmftpr') + with open(path, 'w') as fh: + fh.write('1\n1\n2\ncomplex\n0 2 2\n0 1 1\n1\n1\n1\n-2 3\n') + parsed = ctqmcout._read_indmftpr(path) + assert parsed['so'] == 1 and parsed['sorts'][0]['correlated_ls'] == [1, 2] + print('wien2k_ctqmcout_python: ok') From 26570dffaed7fe360366352e24b57f91d51b66be Mon Sep 17 00:00:00 2001 From: Christopher Albert Date: Tue, 16 Jun 2026 15:56:49 +0200 Subject: [PATCH 06/24] [wien2k] pure-Python case.sympar partial-shell symmetry matrices Generate symmetry matrices for every included shell, including the uncorrelated Ca d shell in the native partial fixture. Rebase onto the corrected projector stack and reuse source fixtures without unused build-directory copies. Correct the cubic p normalization/order and use the dmftsym iprop parity for improper rotations. Add independent inversion and basis-normalization regressions. Reject the unsupported non-SO and cubic f paths until their port stages. Compare headers exactly, finite complex matrices at atol=1e-7 with rtol=0, and verify unitarity at the native basis precision floor. --- python/triqs_dftkit/wien2k/sympar.py | 288 +++++++++++++++++++++ test/python/wien2k/CMakeLists.txt | 7 + test/python/wien2k/CaOs2_partial.indmftpr | 11 + test/python/wien2k/CaOs2_partial.sympar.gz | Bin 0 -> 8421 bytes test/python/wien2k/wien2k_sympar_python.py | 81 ++++++ 5 files changed, 387 insertions(+) create mode 100644 python/triqs_dftkit/wien2k/sympar.py create mode 100644 test/python/wien2k/CaOs2_partial.indmftpr create mode 100644 test/python/wien2k/CaOs2_partial.sympar.gz create mode 100644 test/python/wien2k/wien2k_sympar_python.py diff --git a/python/triqs_dftkit/wien2k/sympar.py b/python/triqs_dftkit/wien2k/sympar.py new file mode 100644 index 0000000..dee2db8 --- /dev/null +++ b/python/triqs_dftkit/wien2k/sympar.py @@ -0,0 +1,288 @@ +################################################################################ +# +# TRIQS: a Toolbox for Research in Interacting Quantum Systems +# +# Copyright (C) 2011 by M. Aichhorn, L. Pourovskii, V. Vildosola +# +# TRIQS is free software: you can redistribute it and/or modify it under the +# terms of the GNU General Public License as published by the Free Software +# Foundation, either version 3 of the License, or (at your option) any later +# version. +# +# TRIQS is distributed in the hope that it will be useful, but WITHOUT ANY +# WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS +# FOR A PARTICULAR PURPOSE. See the GNU General Public License for more +# details. +# +# You should have received a copy of the GNU General Public License along with +# TRIQS. If not, see . +# +################################################################################ + +"""Pure-Python generation of the dmftproj included-shell symmetry file +(case.sympar), replacing the corresponding output of the dmftproj Fortran +executable (outputqmc.f, unit ousympar). + +case.sympar is the sibling of case.symqmc. Both write the same per-operation +spinor symmetry matrix srot(isym)%rotrep(l,isrt)%mat (setsym.f), built +identically for every shell as transmat . D(R)_lm . transmat^dag. They differ +only in the shell list: symqmc covers the CORRELATED shells (l_inc==2), sympar +covers ALL INCLUDED shells (l_inc in {1,2}), iterating orb(1:norb) instead of +crorb(1:ncrorb). The orb ordering is (sort, l, atom) per dmftproj.f:357-387. + +The per-shell basis transmat is per sort: a complex shell uses the exact +identity, a cubic shell uses the single-precision CMPLX cast of the cubic-d +harmonics (set_ang_trans.f:146), giving 0.70710676908 for 1/sqrt2 — the same +truncation ctqmcout carries. Mixed within one file (Ca complex exact, Os cubic +truncated for CaOs2). + +sympar drops three things symqmc/ctqmcout carry: no orbital-description block +at the top, no ifsplit/irep sub-block selection (always the full matrix), and +no crorb%ifSOat/correp metadata. It is purely group-theoretic: header, perms, +optional timeflag line (ifSP), the representation matrices, and — only when +.not.ifSP — a paramagnetic time-reversal operator per orbital. + +This reference case (CaOs2) is SP+SO: indmftpr SO flag=1 sets ifSO, and +ifSO=>ifSP, so it exercises the non-mixing 2*(2l+1)=10-wide block-diag spinor +path and writes the timeflag line; the paramagnetic tail is absent. +""" + +import math +import os +import numpy as np + + +# --- angular bases ----------------------------------------------------------- +# transpose(P) = , m = -l..l. dmftproj stores cubic/fromfile coefficients +# via a single-precision CMPLX cast (set_ang_trans.f:146); reproduce the +# float32 truncation so the written numbers match (0.70710676908 for 1/sqrt2). +# A complex basis is the exact identity (no cast). + +_CUBIC = { + 1: np.array([[2 ** -0.5, 0, -(2 ** -0.5)], + [-1j * 2 ** -0.5, 0, -1j * 2 ** -0.5], + [0, 1, 0]], dtype=complex), + 2: np.array([ + [0, 0, 1, 0, 0], + [2 ** -0.5, 0, 0, 0, 2 ** -0.5], + [-(2 ** -0.5), 0, 0, 0, 2 ** -0.5], + [0, 2 ** -0.5, 0, -(2 ** -0.5), 0], + [0, 2 ** -0.5, 0, 2 ** -0.5, 0], + ], dtype=complex), +} + + +def _reptrans(basis, l): + if basis == 'cubic' and l in _CUBIC: + return _CUBIC[l].astype(np.complex64).astype(np.complex128) + if basis == 'cubic' and l != 0: + raise NotImplementedError('cubic f-shell sympar is not implemented yet') + return np.eye(2 * l + 1, dtype=complex) + + +# --- Wigner D matrix (dmftproj convention, setsym.f) ------------------------- + +def _small_d(l, m, n, b): + f1 = (math.factorial(l + m) * math.factorial(l - m)) / \ + (math.factorial(l + n) * math.factorial(l - n)) + s = 0.0 + for t in range(0, 2 * l + 1): + if (l - m - t) >= 0 and (l - n - t) >= 0 and (t + n + m) >= 0: + f2 = (math.factorial(l + n) * math.factorial(l - n)) / \ + (math.factorial(l - m - t) * math.factorial(m + n + t) * + math.factorial(l - n - t) * math.factorial(t)) + f3 = 1.0 if (2 * l - m - n - 2 * t) == 0 \ + else math.sin(b / 2) ** (2 * l - m - n - 2 * t) + f4 = 1.0 if (2 * t + n + m) == 0 \ + else math.cos(b / 2) ** (2 * t + n + m) + s += (-1) ** (l - m - t) * f2 * f3 * f4 + return math.sqrt(f1) * s + + +def _dmat(l, a, b, c, det): + D = np.zeros((2 * l + 1, 2 * l + 1), dtype=complex) + for m in range(-l, l + 1): + for n in range(-l, l + 1): + v = np.exp(1j * n * a) * np.exp(1j * m * c) * _small_d(l, m, n, b) + if det < -0.5: + v *= (-1) ** l + D[m + l, n + l] = v + return D + + +def _tmat(l): + """T[m, -m] = (-1)^m, complex conjugation in the |lm> basis (timeinv.f).""" + T = np.zeros((2 * l + 1, 2 * l + 1), dtype=complex) + for m in range(-l, l + 1): + T[-m + l, m + l] = (-1) ** m + return T + + +def _timeinv_orbital(l, mat): + return _tmat(l) @ np.conj(mat) + + +# --- inputs ------------------------------------------------------------------ + +def _read_indmftpr(indmftpr): + """Return one entry per INCLUDED shell (l_inc in {1,2}), one per atom of its + sort, in orb order (sort, l, atom). Each shell carries l, basis name and the + transform P. Also returns the SO flag.""" + raw = [l.split('!')[0].strip() for l in open(indmftpr)] + raw = [l for l in raw if l != ''] + nsort = int(raw[0].split()[0]) + mult = [int(x) for x in raw[1].split()][:nsort] + i = 3 + so = 0 + shells = [] + for isort in range(nsort): + basis = raw[i].split()[0] + i += 1 + if basis == 'fromfile': + i += 1 + l_inc = [int(x) for x in raw[i].split()] + i += 1 + ireps = [int(x) for x in raw[i].split()] + i += 1 + correlated_ls = [l for l in range(len(l_inc)) if l_inc[l] == 2] + included_ls = [l for l in range(len(l_inc)) if l_inc[l] in (1, 2)] + if any(n > 0 for n in ireps): + i += 1 # skip the correps line + if correlated_ls: + so = int(raw[i].split()[0]) # SO flag follows a correlated sort + i += 1 + for l in included_ls: + P = _reptrans(basis, l) + for imu in range(1, mult[isort] + 1): + atom = sum(mult[:isort]) + imu + shells.append(dict(l=l, sort=isort + 1, atom=atom, + basis=basis, P=P)) + return shells, so + + +def _read_dmftsym(path): + lines = open(path).read().split('\n') + nsym = int(lines[0].split()[0]) + perms = [[int(x) for x in lines[1 + i].split()] for i in range(nsym)] + starts = [i for i, l in enumerate(lines) if 'Sym. op.' in l] + ops = [] + for k, s in enumerate(starts[:nsym]): + toks = lines[s + 1].split() + a, b, c = (math.radians(float(x)) for x in toks[:3]) + krotm = np.array([[float(x.replace('D', 'E').replace('d', 'e')) + for x in lines[s + 2 + r].split()] for r in range(3)]) + ops.append(dict(perm=perms[k], a=a, b=b, c=c, iprop=int(toks[3]), + krotm=krotm)) + return nsym, ops + + +# --- matrix construction (shared with symqmc) -------------------------------- + +def _phase(op, ti): + a, c = op['a'], op['c'] + return (c - a) if ti else (a + c) # (g-a) on magnetic ops, else (a+g) + + +def _l0_matrix(op, ti): + e = np.exp(1j * _phase(op, ti) / 2) + return np.array([[e, 0], [0, np.conj(e)]], dtype=complex) + + +def _nonmixing_matrix(op, shell, ti): + """Non-mixing SP+SO whole shell: the up/up block scaled by +-(a+g)/2, + block-diagonal over spin, with the orbital time-reversal operator on the + magnetic operations (setsym.f, outputqmc.f:1292-1339).""" + l, P = shell['l'], shell['P'] + rotl = _dmat(l, op['a'], op['b'], op['c'], float(op['iprop'])) + if ti: + rotl = _timeinv_orbital(l, rotl) + rotrep = P @ rotl @ np.conj(P.T) + e = np.exp(1j * _phase(op, ti) / 2) + d = 2 * l + 1 + mat = np.zeros((2 * d, 2 * d), dtype=complex) + mat[:d, :d] = e * rotrep + mat[d:, d:] = np.conj(e) * rotrep + return mat + + +def _shell_matrix(op, shell, ti): + l = shell['l'] + if l == 0: + return _l0_matrix(op, ti) + return _nonmixing_matrix(op, shell, ti) + + +# --- output ------------------------------------------------------------------ + +def _fmt(x): + """One gfortran list-directed real (leading sign space, ~17 sig figs).""" + return ' %.16E' % float(x) + + +def _w(f, arr): + f.write(''.join(_fmt(x) for x in arr) + '\n') + + +def _write_matrix(f, mat): + for m in range(mat.shape[0]): + _w(f, mat[m, :].real) + for m in range(mat.shape[0]): + _w(f, mat[m, :].imag) + + +def write_sympar(case): + """Write .sympar from .dmftsym, .indmftpr, .struct. + + Detects ifSP/ifSO from the presence of .almblm{up,dn} and the indmftpr + SO flag, exactly as oubwin/symqmc/ctqmcout. For SP+SO the file carries the + timeflag line and 2*(2l+1)-wide block-diag spinor matrices; the paramagnetic + time-reversal tail is written only when .not.ifSP.""" + shells, so = _read_indmftpr(case + '.indmftpr') + if not so: + raise NotImplementedError('non-spin-orbit sympar is not implemented yet') + if any(sh['basis'] == 'fromfile' for sh in shells): + raise NotImplementedError( + 'sympar for fromfile/mixing bases is not yet covered by a test ' + 'fixture; cubic and complex bases are supported') + nsym, ops = _read_dmftsym(case + '.dmftsym') + natom = len(ops[0]['perm']) + + ifSP = os.path.exists(case + '.almblmup') and os.path.exists(case + '.almblmdn') + ifSO = bool(so) + ifSP = ifSP or ifSO # ifSO => ifSP + + timeflag = [] + for op in ops: + det2 = (op['krotm'][0, 0] * op['krotm'][1, 1] + - op['krotm'][0, 1] * op['krotm'][1, 0]) + timeflag.append(1 if (ifSO and det2 < 0.0) else 0) + + with open(case + '.sympar', 'w') as f: + f.write('%6d %6d\n' % (nsym, natom)) + for op in ops: + f.write(''.join('%6d ' % p for p in op['perm']) + '\n') + if ifSP: + f.write(''.join('%6d ' % t for t in timeflag) + '\n') + + for isym, op in enumerate(ops): + for sh in shells: + l = sh['l'] + ti = bool(timeflag[isym]) + if l == 0 and not (ifSP and ifSO): + f.write(_fmt(1.0) + '\n') + f.write(_fmt(0.0) + '\n') + continue + _write_matrix(f, _shell_matrix(op, sh, ti)) + + if not ifSP: + for sh in shells: + l = sh['l'] + if l == 0: + f.write(_fmt(1.0) + '\n') + f.write(_fmt(0.0) + '\n') + continue + tm = _tmat(l) + op = sh['P'] @ tm @ sh['P'].T + ident = np.eye(2 * l + 1, dtype=complex) + time_op = op @ np.conj(ident) + _write_matrix(f, time_op) diff --git a/test/python/wien2k/CMakeLists.txt b/test/python/wien2k/CMakeLists.txt index 6b9c2ce..fac3a52 100644 --- a/test/python/wien2k/CMakeLists.txt +++ b/test/python/wien2k/CMakeLists.txt @@ -58,6 +58,13 @@ add_test(NAME Py_wien2k_ctqmcout_python set_property(TEST Py_wien2k_ctqmcout_python APPEND PROPERTY ENVIRONMENT PYTHONPATH=${PROJECT_BINARY_DIR}/python:$ENV{PYTHONPATH} ${SANITIZER_RT_PRELOAD}) +# Included-shell symmetry generator, including an uncorrelated Ca d shell. +add_test(NAME Py_wien2k_sympar_python + COMMAND ${TRIQS_PYTHON_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/wien2k_sympar_python.py + WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}) +set_property(TEST Py_wien2k_sympar_python APPEND PROPERTY ENVIRONMENT + PYTHONPATH=${PROJECT_BINARY_DIR}/python:$ENV{PYTHONPATH} ${SANITIZER_RT_PRELOAD}) + add_test(NAME Py_wien2k_kpath_labels COMMAND ${TRIQS_PYTHON_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/test_kpath_labels.py WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}) diff --git a/test/python/wien2k/CaOs2_partial.indmftpr b/test/python/wien2k/CaOs2_partial.indmftpr new file mode 100644 index 0000000..afcca02 --- /dev/null +++ b/test/python/wien2k/CaOs2_partial.indmftpr @@ -0,0 +1,11 @@ +2 +1 2 +3 +complex +0 0 1 0 +0 0 0 0 +cubic +0 0 2 0 +0 0 0 0 +1 +-0.15 0.30 diff --git 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zo0JlG^qPpM9R;`jA}an$;&>TsI_hw0R%E|K31J6RU21iXwXTHrFv!jU0kcu0vnSq210(1g4Y>a6hfP?0-?jIz9y?}iWhUqrIm$>2&t9{mHYn&;# zsK=-7o^9>|mFl;%{W5Za%OA6+=~Tt|{pD)|ZP7xn@+l_ zy7$~`B5y(kwzqC$e~ZGcuB$GgmZ>41&Qt0}<>zC6 zQby!I==iFMrWYJ2sZ=|rN_G)d5y!&a1S5V-t0E4-rY;&O^0BRSd))1HuSEkG zf+d*ryz&3r*oN(j!|m!JV=Uy82X4EV%+(}stcUypn6H|5cC6+v>Dv@u|)YZB@I#stTaBh1tU{{xlj|SJ16(%JNB2ii((5Q_H=oq?lnQ%R0=jxz^kea5LjbfodME5#)(tsU0ao@*hgM(l7TA*qLL0ev z{7fpjjR9Uw{MWY z)EcfY_vS8eX(YpTv7Bp*e_<>~r`sCZ1T^Yjm8VbJ;*rD6g^BE6nlPXxIsCMJta`Bf m3#e-vs6P Date: Mon, 12 Oct 2026 19:37:28 +0200 Subject: [PATCH 07/24] Read per-shell correlated representations in sympar --- python/triqs_dftkit/wien2k/sympar.py | 16 +++++++++++++--- test/python/wien2k/wien2k_sympar_python.py | 7 +++++++ 2 files changed, 20 insertions(+), 3 deletions(-) diff --git a/python/triqs_dftkit/wien2k/sympar.py b/python/triqs_dftkit/wien2k/sympar.py index dee2db8..2e2c980 100644 --- a/python/triqs_dftkit/wien2k/sympar.py +++ b/python/triqs_dftkit/wien2k/sympar.py @@ -134,6 +134,7 @@ def _read_indmftpr(indmftpr): mult = [int(x) for x in raw[1].split()][:nsort] i = 3 so = 0 + seen_correlated = False shells = [] for isort in range(nsort): basis = raw[i].split()[0] @@ -146,10 +147,19 @@ def _read_indmftpr(indmftpr): i += 1 correlated_ls = [l for l in range(len(l_inc)) if l_inc[l] == 2] included_ls = [l for l in range(len(l_inc)) if l_inc[l] in (1, 2)] - if any(n > 0 for n in ireps): - i += 1 # skip the correps line + for l in correlated_ls: + if ireps[l] > 1 or (ireps[l] == 1 and raw[i].strip() != '1'): + raise NotImplementedError('selection of individual irreducible representations is not implemented') + if ireps[l] > 0: + i += 1 if correlated_ls: - so = int(raw[i].split()[0]) # SO flag follows a correlated sort + sort_so = int(raw[i].split()[0]) + if sort_so not in (0, 1): + raise ValueError('spin-orbit flags must be 0 or 1') + if seen_correlated and sort_so != so: + raise NotImplementedError('different spin-orbit flags across correlated sorts are not implemented') + so = sort_so + seen_correlated = True i += 1 for l in included_ls: P = _reptrans(basis, l) diff --git a/test/python/wien2k/wien2k_sympar_python.py b/test/python/wien2k/wien2k_sympar_python.py index 80112f0..0316fd5 100644 --- a/test/python/wien2k/wien2k_sympar_python.py +++ b/test/python/wien2k/wien2k_sympar_python.py @@ -78,4 +78,11 @@ def _check(case): _check('CaOs2_partial') +with tempfile.TemporaryDirectory() as tmp: + path = os.path.join(tmp, 'multi.indmftpr') + with open(path, 'w') as fh: + fh.write('1\n1\n2\ncomplex\n0 2 2\n0 1 1\n1\n1\n1\n-2 3\n') + shells, so = sympar._read_indmftpr(path) + assert so == 1 and [shell['l'] for shell in shells] == [1, 2] + print('wien2k_sympar_python: ok') From dfede932dea9d0c26b44bce020a4e54735a77c35 Mon Sep 17 00:00:00 2001 From: Christopher Albert Date: Tue, 16 Jun 2026 15:58:26 +0200 Subject: [PATCH 08/24] Port partial projectors with per-shell density matrices and validated windows --- python/triqs_dftkit/wien2k/parproj.py | 820 ++++++++++++++++++++ test/python/wien2k/CMakeLists.txt | 6 + test/python/wien2k/CaOs2_partial.parproj.gz | Bin 0 -> 26896 bytes test/python/wien2k/wien2k_parproj_python.py | 75 ++ 4 files changed, 901 insertions(+) create mode 100644 python/triqs_dftkit/wien2k/parproj.py create mode 100644 test/python/wien2k/CaOs2_partial.parproj.gz create mode 100644 test/python/wien2k/wien2k_parproj_python.py diff --git a/python/triqs_dftkit/wien2k/parproj.py b/python/triqs_dftkit/wien2k/parproj.py new file mode 100644 index 0000000..c02944f --- /dev/null +++ b/python/triqs_dftkit/wien2k/parproj.py @@ -0,0 +1,820 @@ +################################################################################ +# +# TRIQS: a Toolbox for Research in Interacting Quantum Systems +# +# Copyright (C) 2011 by L. Pourovskii, V. Vildosola, C. Martins, M. Aichhorn +# +# TRIQS is free software: you can redistribute it and/or modify it under the +# terms of the GNU General Public License as published by the Free Software +# Foundation, either version 3 of the License, or (at your option) any later +# version. +# +# TRIQS is distributed in the hope that it will be useful, but WITHOUT ANY +# WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS +# FOR A PARTICULAR PURPOSE. See the GNU General Public License for more +# details. +# +# You should have received a copy of the GNU General Public License along with +# TRIQS. If not, see . +# +################################################################################ + +"""Pure-Python generation of the dmftproj partial-projector file +(case.parproj), replacing the parproj path of the dmftproj Fortran executable +(outputqmc.f). + +This is the sibling of ctqmcout.py. Where ctqmcout covers the correlated +shells (crorb, l_inc==2) and runs them through the Loewdin orthonormalization, +parproj covers ALL included shells (orb, l_inc in {1,2}) and writes the RAW +radial-normalized Theta projector. The three structural differences from +ctqmcout are: + +1. No Loewdin orthonormalization. pr_orb%matn_rep is never touched by + orthogonal_wannier; the only normalization is the per-orbital radial + transform s12 = O_radial^{+1/2} (orthogonal_r with inv=.FALSE.) applied as + coeff.s12 per (m, ib) in set_projections.f:273-332. + +2. The Theta projector keeps the full radial vector coeff = [Alm, Blm, Clm...] + of length n = nLO+2; s12 is built from u_dot_norm, ovl_LO_u and the second + LO-overlap token ovl_LO_udot (set_projections.f:163-197). All n radial + channels are written separately (the ir loop). + +3. Three extra per-orbital blocks: the BZ-symmetrized, tetrahedron-weighted, + Rloc-rotated density matrix densmat (density.f + symmetrize_mat + rotdens_mat), + the per-orbital Rloc spinor rotrep (set_rotloc.f), and a time-reversal flag. + +The reference case CaOs2 is SP+SO (ifSP=ifSO=1, ns=2), so every per-orbital +matrix is the full 2*(2l+1)=10 spin+orbital block. The cubic transmat (cast to +complex64 for the Os shells, as dmftproj does in set_ang_trans.f:146) and the +rot_projectmat local rotation are applied to matn_rep before writing, exactly +as in ctqmcout. + +outputqmc.f parproj writer: 897-1183. set_projections.f s12/projector: +163-197/273-622. density.f Theta path: 588-915. symmetrize_mat.f / +rot_dens.f / setsym.f / set_rotloc.f for the symmetrization and Rloc rotation. +""" + +import math +import os +import numpy as np + +from .ctqmcout import _select_window + + +# --- list-directed token stream over a Fortran free-form text file ----------- + +class _Reader: + def __init__(self, path): + with open(path) as fh: + self._lines = fh.read().splitlines() + self._i = 0 + + def skip(self): + self._i += 1 + + def record(self): + toks = self._lines[self._i].split() + self._i += 1 + return toks + + +def _to_float(tok): + return float(tok.replace('D', 'E').replace('d', 'e')) + + +def _to_complex(s): + s = s.strip().lstrip('(').rstrip(')') + re_s, im_s = s.split(',') + return complex(_to_float(re_s), _to_float(im_s)) + + +def _read_complex(r): + buf = list(r.record()) + while ')' not in ''.join(buf): + buf += r.record() + return _to_complex(''.join(buf)) + + +def _read_two_complex(r): + """Read a record holding two list-directed complex values (Alm, Blm).""" + buf = list(r.record()) + while ''.join(buf).count(')') < 2: + buf += r.record() + s = ''.join(buf) + cut = s.index(')') + 1 + return _to_complex(s[:cut]), _to_complex(s[cut:]) + + +# --- angular basis: cubic d transform transmat = ------------------ + +_CUBIC = { + 2: np.array([ + [0, 0, 1, 0, 0], + [2 ** -0.5, 0, 0, 0, 2 ** -0.5], + [-(2 ** -0.5), 0, 0, 0, 2 ** -0.5], + [0, 2 ** -0.5, 0, -(2 ** -0.5), 0], + [0, 2 ** -0.5, 0, 2 ** -0.5, 0], + ], dtype=complex), +} + + +def _reptrans(basis, l): + """transmat = . dmftproj stores the cubic coefficients via a + single-precision CMPLX cast (set_ang_trans.f:146); reproduce the float32 + truncation so the written numbers match bit-for-bit.""" + if basis == 'cubic' and l in _CUBIC: + return _CUBIC[l].astype(np.complex64).astype(np.complex128) + if basis == 'cubic' and l != 0: + raise NotImplementedError('cubic parproj currently supports s and d shells') + return np.eye(2 * l + 1, dtype=complex) + + +# --- Wigner D matrix (dmftproj convention, setsym.f dmat) -------------------- + +def _small_d(l, m, n, b): + f1 = (math.factorial(l + m) * math.factorial(l - m)) / \ + (math.factorial(l + n) * math.factorial(l - n)) + s = 0.0 + for t in range(0, 2 * l + 1): + if (l - m - t) >= 0 and (l - n - t) >= 0 and (t + n + m) >= 0: + f2 = (math.factorial(l + n) * math.factorial(l - n)) / \ + (math.factorial(l - m - t) * math.factorial(m + n + t) * + math.factorial(l - n - t) * math.factorial(t)) + f3 = 1.0 if (2 * l - m - n - 2 * t) == 0 \ + else math.sin(b / 2) ** (2 * l - m - n - 2 * t) + f4 = 1.0 if (2 * t + n + m) == 0 \ + else math.cos(b / 2) ** (2 * t + n + m) + s += (-1) ** (l - m - t) * f2 * f3 * f4 + return math.sqrt(f1) * s + + +def _dmat(l, a, b, c, det): + D = np.zeros((2 * l + 1, 2 * l + 1), dtype=complex) + for m in range(-l, l + 1): + for n in range(-l, l + 1): + v = np.exp(1j * n * a) * np.exp(1j * m * c) * _small_d(l, m, n, b) + if det < -0.5: + v *= (-1) ** l + D[m + l, n + l] = v + return D + + +def _tmat(l): + """Complex-conjugation operator in the spherical-harmonic basis, + T[m, -m] = (-1)^m (timeinv.f).""" + T = np.zeros((2 * l + 1, 2 * l + 1), dtype=complex) + for m in range(-l, l + 1): + T[-m + l, m + l] = (-1) ** m + return T + + +def _sqrtm_real_sym(O): + """O^{+1/2} of a real symmetric matrix (orthogonal_r with inv=.FALSE.: + Z diag(sqrt(w)) Z^T, real part kept). dmftproj evaluates sqrt of the + eigenvalue as a complex sqrt (W_comp = CMPLX(W,0)); reproduce that with a + complex power so a negative eigenvalue gives i*sqrt(|w|).""" + w, Z = np.linalg.eigh(O) + D1 = Z * np.sqrt(w.astype(complex)) + return (D1 @ Z.T).real + + +# --- inputs ------------------------------------------------------------------ + +def _read_indmftpr(indmftpr): + raw = [l.split('!')[0].strip() for l in open(indmftpr)] + raw = [l for l in raw if l != ''] + nsort = int(raw[0].split()[0]) + mult = [int(x) for x in raw[1].split()][:nsort] + lmax = int(raw[2].split()[0]) + i = 3 + so = 0 + sorts = [] + for isort in range(nsort): + basis = raw[i].split()[0] + i += 1 + if basis == 'fromfile': + i += 1 + l_inc = [int(x) for x in raw[i].split()] + i += 1 + ireps = [int(x) for x in raw[i].split()] + i += 1 + correlated_ls = [l for l in range(len(l_inc)) if l_inc[l] == 2] + included_ls = [l for l in range(len(l_inc)) if l_inc[l] in (1, 2)] + if any(n > 0 for n in ireps): + i += 1 + if correlated_ls: + so = int(raw[i].split()[0]) + i += 1 + sorts.append(dict(basis=basis, correlated_ls=correlated_ls, + included_ls=included_ls)) + last = raw[-1].split() + e_bot, e_top = _to_float(last[0]), _to_float(last[1]) + proj_mode = int(last[2]) if len(last) >= 3 else 0 + return dict(nsort=nsort, mult=mult, lmax=lmax, sorts=sorts, so=so, + e_bot=e_bot, e_top=e_top, proj_mode=proj_mode) + + +def _read_dmftsym(path): + """Symmetry operations and the per-sort representative Rloc rotation from + case.dmftsym. The symop block carries (perm, a, b, g, iprop, krotm); the + 'Global->local' tail carries the representative rotloc krotm + Euler angles + per sort (setsym.f:437-455).""" + lines = open(path).read().split('\n') + nsym = int(lines[0].split()[0]) + perms = [[int(x) for x in lines[1 + i].split()] for i in range(nsym)] + starts = [i for i, l in enumerate(lines) if 'Sym. op.' in l] + ops = [] + for k, s in enumerate(starts[:nsym]): + toks = lines[s + 1].split() + a, b, g = (math.radians(float(x)) for x in toks[:3]) + iprop = int(toks[3]) + krotm = np.array([[_to_float(x) for x in lines[s + 2 + r].split()] + for r in range(3)]) + ops.append(dict(perm=perms[k], a=a, b=b, g=g, iprop=iprop, + krotm=krotm)) + # Global->local representative rotloc per sort. + gl = next(i for i, l in enumerate(lines) if 'Global->local' in l) + rotloc_ref = [] + j = gl + 1 + while len(rotloc_ref) < nsym and j < len(lines): + if lines[j].strip() == '' or not lines[j].split()[0].lstrip('-').isdigit(): + j += 1 + continue + # sort index line, then 3 krotm rows, then the Euler/iprop line. + if len(lines[j].split()) == 1: + krotm = np.array([[_to_float(x) for x in lines[j + 1 + r].split()] + for r in range(3)]) + ang = lines[j + 4].split() + a, b, g = (math.radians(float(x)) for x in ang[:3]) + iprop = int(ang[3]) + rotloc_ref.append(dict(krotm=krotm, a=a, b=b, g=g, iprop=iprop)) + j += 5 + else: + j += 1 + return nsym, ops, rotloc_ref + + +# --- almblm parsing ---------------------------------------------------------- + +def _read_almblm(path, info): + """Read one spin's almblm file. Keeps Alm, Blm and Clm (parproj needs the + full radial vector), plus u_dot_norm, ovl_LO_u, ovl_LO_udot for the s12 + build and the per-band tetrahedron weights for the density matrix.""" + nsort = info['nsort'] + lmax = info['lmax'] + mult = info['mult'] + nlm = (lmax + 1) ** 2 + natom = sum(mult) + nloat_max = 1 # max nLO over (l, sort); grown below + + r = _Reader(path) + elecn = _to_float(r.record()[0]) + nk = int(r.record()[0]) + r.record() # nloat + eferm = _to_float(r.record()[0]) + + nLO = {} + u_dot_norm = {} + ovl_LO_u = {} + ovl_LO_udot = {} + kp = [None] * nk + + for isrt in range(1, nsort + 1): + for l in range(lmax + 1): + u_dot_norm[(l, isrt)] = _to_float(r.record()[0]) + n = int(r.record()[0]) + nLO[(l, isrt)] = n + nloat_max = max(nloat_max, n) + for ilo in range(1, n + 1): + toks = r.record() + ovl_LO_u[(ilo, l, isrt)] = _to_float(toks[0]) + ovl_LO_udot[(ilo, l, isrt)] = _to_float(toks[1]) + for ik in range(nk): + r.skip() # "IK = .." banner + r.skip() # 3-int line + head = r.record() + nbmin, nbmax = int(head[1]), int(head[2]) + nb = nbmax - nbmin + 1 + if kp[ik] is None: + kp[ik] = dict( + nbmin=nbmin, nbmax=nbmax, eband=None, weight=None, + tetr=None, + Alm=np.zeros((nlm, natom + 1, nb), dtype=complex), + Blm=np.zeros((nlm, natom + 1, nb), dtype=complex), + Clm=np.zeros((4, nlm, natom + 1, nb), dtype=complex)) + eband = np.empty(nb) + tetr = np.empty(nb) + for off in range(nb): + toks = r.record() + tetr[off] = _to_float(toks[0]) + eband[off] = _to_float(toks[1]) + eband = eband - eferm + if kp[ik]['eband'] is None: + kp[ik]['eband'] = eband + kp[ik]['weight'] = tetr[0] + kp[ik]['tetr'] = tetr + for imu in range(1, mult[isrt - 1] + 1): + iatom = sum(mult[:isrt - 1]) + imu + r.skip() # banner + r.record() # idum + for off in range(nb): + lm = 0 + for l in range(lmax + 1): + for m in range(-l, l + 1): + alm, blm = _read_two_complex(r) + kp[ik]['Alm'][lm, iatom, off] = alm + kp[ik]['Blm'][lm, iatom, off] = blm + for ilo in range(nLO[(l, isrt)]): + clm = _read_complex(r) + kp[ik]['Clm'][ilo, lm, iatom, off] = clm + lm += 1 + + return dict(elecn=elecn, eferm=eferm, nk=nk, nlm=nlm, natom=natom, + nLO=nLO, u_dot_norm=u_dot_norm, ovl_LO_u=ovl_LO_u, + ovl_LO_udot=ovl_LO_udot, kp=kp) + + +# --- band-window selection (set_projections.f, proj_mode==0) ----------------- + +# --- included orbital descriptors -------------------------------------------- + +def _build_orbs(info): + orbs = [] + for isort in range(1, info['nsort'] + 1): + sortinfo = info['sorts'][isort - 1] + for l in sortinfo['included_ls']: + for imu in range(1, info['mult'][isort - 1] + 1): + atom = sum(info['mult'][:isort - 1]) + imu + orbs.append(dict(atom=atom, sort=isort, l=l, + basis=sortinfo['basis'])) + return orbs + + +# --- s12 radial transform (set_projections.f:163-197) ------------------------ + +def _build_s12(l, isrt, n, spin): + """O_radial^{+1/2} for one (l, sort, spin): the n x n radial overlap built + from u_dot_norm + ovl_LO_u + ovl_LO_udot, then its matrix square root.""" + s = np.zeros((n, n)) + s[0, 0] = 1.0 + s[1, 1] = spin['u_dot_norm'][(l, isrt)] + for ilo in range(1, spin['nLO'][(l, isrt)] + 1): + s[1 + ilo, 1 + ilo] = 1.0 + s[1 + ilo, 0] = spin['ovl_LO_u'][(ilo, l, isrt)] + s[0, 1 + ilo] = spin['ovl_LO_u'][(ilo, l, isrt)] + s[1 + ilo, 1] = spin['ovl_LO_udot'][(ilo, l, isrt)] + s[1, 1 + ilo] = spin['ovl_LO_udot'][(ilo, l, isrt)] + return _sqrtm_real_sym(s) + + +# --- srot rotrep (setsym.f) -------------------------------------------------- + +def _srot_rotrep_nonmixing(op, l, transmat, ifSP, ifSO): + """srot(isym)%rotrep(l,isrt)%mat, the (2l+1) up/up block of the symmetry op + in the new basis: transmat . D(R)_{lm} . transmat^H, with the orbital + time-reversal operator applied for the magnetic (timeinv) operations. + + Returns (rotrep[2l+1,2l+1], timeinv, phase).""" + a, b, g, iprop = op['a'], op['b'], op['g'], op['iprop'] + krotm = op['krotm'] + det2 = krotm[0, 0] * krotm[1, 1] - krotm[0, 1] * krotm[1, 0] + if ifSP and ifSO: + timeinv = det2 < 0.0 + phase = (g - a) if timeinv else (a + g) + else: + timeinv = False + phase = 0.0 + rotl = _dmat(l, a, b, g, float(iprop)) + rotrep = transmat @ rotl @ np.conj(transmat.T) + if timeinv: + # timeinv_op in the new basis: reptrans T reptrans^T applied to conj. + tmat = _tmat(l) + tinv = transmat @ tmat @ transmat.T + rotrep = tinv @ np.conj(rotrep) + return rotrep, timeinv, phase + + +# --- rotloc rotrep (set_rotloc.f) under SP+SO, non-mixing -------------------- + +def _euler(Rot): + """Euler angles (a, b, g) of a 3x3 proper rotation, dmftproj convention + (set_rotloc.f euler, called on TRANSPOSE(krotm)).""" + def dot(u, v): + return float(np.dot(u, v)) + + def vecprod(u, v): + return np.cross(u, v) + R = Rot + y = np.array([0.0, 1.0, 0.0]) + z = np.array([0.0, 0.0, 1.0]) + yyy = R[:, 1] + zz = R[:, 2] + yy = vecprod(z, zz) + y_norm = math.sqrt(dot(yy, yy)) + pi = math.pi + if y_norm < 1e-10: + d = dot(y, yyy) + a = math.acos(d / abs(d)) if abs(d) > 1.0 else math.acos(d) + if dot(z, zz) > 0.0: + c = 0.0 + b = 0.0 + if yyy[0] > 0.0: + a = 2 * pi - a + else: + c = a + a = 0.0 + b = pi + if yyy[0] < 0.0: + c = 2 * pi - c + else: + yy = yy / y_norm + aa, bb, cc = dot(y, yy), dot(z, zz), dot(yy, yyy) + if abs(aa) > 1.0: + aa = aa / abs(aa) + if abs(bb) > 1.0: + bb = bb / abs(bb) + if abs(cc) > 1.0: + cc = cc / abs(cc) + b = math.acos(bb) + a = math.acos(aa) + c = math.acos(cc) + if yy[0] > 0.0: + a = 2 * pi - a + pom = vecprod(yy, yyy) + if dot(pom, zz) < 0.0: + c = 2 * pi - c + return a, b, c + + +def _rotloc_rotrep_so(orb, ops, info, ref, transmat): + """rotloc(iatom)%rotrep(l)%mat, the full 2*(2l+1) Rloc spinor rotation in + the new basis under SP+SO, non-mixing (set_rotloc.f), plus timeinv flag. + + ref is the representative-sort rotloc (krotm, a, b, g, iprop). set_rotloc + runs the same composition for EVERY atom of the sort, including the + representative: it finds the FIRST symmetry op R[isym] with + perm(iref)==iatom and composes srot%rotl with the representative spinor + rotloc. For the representative this op need not be the identity.""" + l = orb['l'] + isrt = orb['sort'] + iatom = orb['atom'] + iref = sum(info['mult'][:isrt - 1]) + 1 + d = 2 * l + 1 + + # rotloc%rotl(2d) initial value (setsym.f:496-528): spmt (x) D(rotloc_ref). + Dref = _dmat(l, ref['a'], ref['b'], ref['g'], float(ref['iprop'])) + f = (ref['a'] + ref['g']) / 2.0 + spmt = np.zeros((2, 2), dtype=complex) + spmt[0, 0] = np.exp(1j * f) * math.cos(ref['b'] / 2.0) + spmt[1, 1] = np.conj(spmt[0, 0]) + f = -(ref['a'] - ref['g']) / 2.0 + spmt[0, 1] = np.exp(1j * f) * math.sin(ref['b'] / 2.0) + spmt[1, 0] = -np.conj(spmt[0, 1]) + rotl = np.zeros((2 * d, 2 * d), dtype=complex) + rotl[:d, :d] = spmt[0, 0] * Dref + rotl[d:, d:] = spmt[1, 1] * Dref + rotl[:d, d:] = spmt[0, 1] * Dref + rotl[d:, :d] = spmt[1, 0] * Dref + + # Compose with the first symmetry op mapping iref onto iatom (set_rotloc.f:60). + isym = next(k for k, o in enumerate(ops) + if o['perm'][iref - 1] == iatom) + op = ops[isym] + det2 = op['krotm'][0, 0] * op['krotm'][1, 1] - \ + op['krotm'][0, 1] * op['krotm'][1, 0] + timeinv = det2 < 0.0 + srot_phase = (op['g'] - op['a']) if timeinv else (op['a'] + op['g']) + # srot%rotl D(R[isym])_{lm}, with the timeinv operator applied if magnetic + # (setsym.f:318-331 applies timeinv_op to srot%rotl before set_rotloc). + rotl_sym = _dmat(l, op['a'], op['b'], op['g'], float(op['iprop'])) + if timeinv: + rotl_sym = _tmat(l) @ np.conj(rotl_sym) + ephase = np.exp(1j * srot_phase / 2.0) + tmp = np.zeros((2 * d, 2 * d), dtype=complex) + tmp[:d, :d] = ephase * rotl_sym + tmp[d:, d:] = np.conj(ephase) * rotl_sym + if timeinv: + rotl = tmp @ np.conj(rotl) + else: + rotl = tmp @ rotl + + # rotrep = S rotl S^(H or T), S = blkdiag(transmat, transmat). + S = np.zeros((2 * d, 2 * d), dtype=complex) + S[:d, :d] = transmat + S[d:, d:] = transmat + if timeinv: + rotrep = S @ rotl @ S.T + else: + rotrep = S @ rotl @ np.conj(S.T) + return rotrep, timeinv + + +# --- projector matn_rep (set_projections.f Theta path) ----------------------- + +def _build_matn_rep(orb, info, spins, ns, windows, transmat, rot): + """matn_rep[(ik, is)] -> (2l+1, nbsel, n): the raw radial-normalized Theta + projector with the local rotation and the basis transform applied per + radial channel (non-mixing SP+SO path, set_projections.f:591-621).""" + l = orb['l'] + atom = orb['atom'] + sort = orb['sort'] + out = {} + for ik in range(info['nk']): + incl, nb_bot, nb_top = windows[ik] + if not incl: + continue + nbsel = nb_top - nb_bot + 1 + for ispin in range(ns): + sp = spins[ispin] + kp = sp['kp'][ik] + off_bot = nb_bot - kp['nbmin'] + off_top = nb_top - kp['nbmin'] + n = sp['nLO'][(l, sort)] + 2 + s12 = _build_s12(l, sort, n, sp) + matn = np.zeros((2 * l + 1, nbsel, n), dtype=complex) + for mi, m in enumerate(range(-l, l + 1)): + lm = l * l + (m + l) + for j, off in enumerate(range(off_bot, off_top + 1)): + coeff = np.zeros(n, dtype=complex) + coeff[0] = kp['Alm'][lm, atom, off] + coeff[1] = kp['Blm'][lm, atom, off] + for ilo in range(n - 2): + coeff[2 + ilo] = kp['Clm'][ilo, lm, atom, off] + matn[mi, j, :] = coeff @ s12 + # rot_projectmat then the basis transform, per radial channel. + for ir in range(n): + matn[:, :, ir] = transmat @ (rot @ matn[:, :, ir]) + out[(ik, ispin)] = matn + return out + + +# --- density matrix (density.f Theta path, non-mixing SP+SO) ----------------- + +def _orbital_densmat_blocks(orb, info, spins, ns, windows, matn_reps): + """The nsp=4 raw density-matrix blocks (up/up, dn/dn, up/dn, dn/up) for one + orbital, point-integrated with the geometric k-weight (density.f:889-907, + tetr=.FALSE. path). The window is the bands below e_bot (dmftproj.f:798).""" + l = orb['l'] + d = 2 * l + 1 + blocks = [np.zeros((d, d), dtype=complex) for _ in range(4)] + for ik in range(info['nk']): + incl, nb_bot, nb_top = windows[ik] + if not incl: + continue + kp0 = spins[0]['kp'][ik] + off_bot = nb_bot - kp0['nbmin'] + off_top = nb_top - kp0['nbmin'] + n = spins[0]['nLO'][(l, orb['sort'])] + 2 + for iss in range(1, 5): + if iss <= 2: + is_, is1 = iss, iss + else: + is_ = iss - 2 + is1 = 3 - is_ + isp, isp1 = is_ - 1, is1 - 1 + weight = spins[isp]['kp'][ik]['weight'] + acc = np.zeros((d, d), dtype=complex) + for i in range(n): + mat = matn_reps[(orb['atom'], l)][(ik, isp)][:, :, i] + cmat = matn_reps[(orb['atom'], l)][(ik, isp1)][:, :, i] + acc += mat @ np.conj(cmat.T) + blocks[iss - 1] += acc * weight + return blocks + + +def _symmetrize_densmat(orbs, info, ops, nsym, srot_rotreps, dens_raw, ns, + ifSP, ifSO): + """symmetrize_mat for the non-mixing SP+SO path (symmetrize_mat.f:196-276). + dens_raw[(atom, l)] -> [4 blocks]. Returns symmetrized blocks per shell. + + The blocks are summed over symmetry ops with srot%rotrep, the spin block + phase ephase (up/dn, dn/up), and the orbital-time-reversal conjugation for + magnetic ops; equivalent atoms of a sort scatter into one another via the + permutation. Result divided by nsym.""" + out = {} + # group orbitals by sort, in orb order (they are already sort-major). + isort_groups = {} + for o in orbs: + isort_groups.setdefault((o['sort'], o['l']), []).append(o) + for (isrt, l), group in isort_groups.items(): + d = 2 * l + 1 + mult = len(group) + sym = [[np.zeros((d, d), dtype=complex) for _ in range(4)] + for _ in range(mult)] + for imult in range(mult): + iatom = group[imult]['atom'] + for isym in range(nsym): + op = ops[isym] + rotrep, timeinv, phase = srot_rotreps[(l, isrt, isym)] + jorb = op['perm'][iatom - 1] - iatom + imult # 0-based target + for iss in range(1, 5): + is_ = iss if iss <= 2 else iss - 2 + isp = is_ - 1 + tmp = dens_raw[(iatom, l)][iss - 1].copy() + if ifSP and timeinv: + tmp = np.conj(tmp) + ephase = 1.0 + if iss == 3: + ephase = np.exp(1j * phase) + elif iss == 4: + ephase = np.exp(-1j * phase) + val = rotrep @ (tmp @ np.conj(rotrep.T)) * ephase + sym[jorb][iss - 1] += val + for imult in range(mult): + iatom = group[imult]['atom'] + out[(iatom, l)] = [sym[imult][k] / nsym for k in range(4)] + return out + + +def _rotdens_densmat(orb, blocks, rotrep_loc, timeinv): + """rotdens_mat for non-mixing SP+SO (rot_dens.f:151-193): assemble the four + blocks into a 2*(2l+1) matrix, apply inverse(Rloc) D Rloc, return it as the + full 2*(2l+1) densprint matrix.""" + l = orb['l'] + d = 2 * l + 1 + rd = np.zeros((2 * d, 2 * d), dtype=complex) + rd[:d, :d] = blocks[0] + rd[d:, d:] = blocks[1] + rd[:d, d:] = blocks[2] + rd[d:, :d] = blocks[3] + if timeinv: + rd = np.conj(rd @ rotrep_loc) + rd = rotrep_loc.T @ rd + else: + rd = rd @ rotrep_loc + rd = np.conj(rotrep_loc.T) @ rd + return rd + + +# --- parproj writer ---------------------------------------------------------- + +def _fmt(x): + return ' %.16E' % float(x) + + +def _w(f, arr): + f.write(''.join(_fmt(x) for x in arr) + '\n') + + +def write_parproj(case): + """Read .almblm{up,dn}, .indmftpr, .struct, + .dmftsym and write .parproj in the dmftproj format.""" + info = _read_indmftpr(case + '.indmftpr') + if not info['so']: + raise NotImplementedError('non-spin-orbit parproj is not implemented yet') + if info['proj_mode'] != 0: + raise NotImplementedError('parproj currently supports projection mode 0') + with open(case + '.struct') as f: + struct_lines = f.readlines() + for i, line in enumerate(struct_lines): + if 'LOCAL ROT MATRIX:' in line: + rows = [line.split(':', 1)[1], *struct_lines[i + 1:i + 3]] + rotation = np.array([[float(x) for x in row.split()] for row in rows]) + if not np.allclose(rotation, np.eye(3), atol=1e-7, rtol=0): + raise NotImplementedError('non-identity struct local rotations are not implemented yet') + nsym, ops, rotloc_ref = _read_dmftsym(case + '.dmftsym') + + up, dn = case + '.almblmup', case + '.almblmdn' + if os.path.exists(up) and os.path.exists(dn): + spin_files = [up, dn] + else: + spin_files = [case + '.almblm'] + ifSP = len(spin_files) == 2 + ifSO = bool(info['so']) + if not ifSP: + raise ValueError('spin-orbit parproj requires both up and down almblm files') + ns = 2 if ifSP else 1 + + spins = [_read_almblm(p, info) for p in spin_files] + nk = spins[0]['nk'] + info['nk'] = nk + + orbs = _build_orbs(info) + if any(o['basis'] == 'fromfile' for o in orbs): + raise NotImplementedError( + 'parproj for fromfile/mixing bases is not yet covered by a test ' + 'fixture; cubic and complex bases are supported') + norb = len(orbs) + + # Two band ranges (dmftproj.f:798,836): the energy window [e_bot, e_top] + # for the written Theta projector (block A), and the bands below e_bot + # (-Elarge, e_bot) for the density matrix. dmftproj computes the density + # matrix over the below-e_bot range with point integration LAST (the third + # density call is correlated-only), so densmat in outputqmc is that one. + windows = [] + below_windows = [] + for ik in range(nk): + kp = spins[0]['kp'][ik] + windows.append(_select_window(kp['nbmin'], kp['nbmax'], kp['eband'], + info['e_bot'], info['e_top'])) + below_windows.append(_select_window(kp['nbmin'], kp['nbmax'], + kp['eband'], -1e6, info['e_bot'])) + + for spin in spins[1:]: + if spin['nk'] != nk: + raise ValueError('up/down k-point counts differ') + for ik, kp in enumerate(spin['kp']): + for expected, lower, upper in ((windows[ik], info['e_bot'], info['e_top']), + (below_windows[ik], -1e6, info['e_bot'])): + if _select_window(kp['nbmin'], kp['nbmax'], kp['eband'], lower, upper) != expected: + raise ValueError('spin-orbit run requires identical up/dn band windows') + if not all(window[0] for window in windows): + raise ValueError('parproj requires an included band window at every k-point') + + transmats = {(o['l'], o['sort']): _reptrans(o['basis'], o['l']) + for o in orbs} + + # rot_projectmat local rotation: the op mapping the representative atom of + # the sort onto this atom (set_projections.f via rot_projectmat). + rotloc_op = {} + for o in orbs: + iref = sum(info['mult'][:o['sort'] - 1]) + 1 + rotloc_op[o['atom']] = next(op for op in ops + if op['perm'][iref - 1] == o['atom']) + + # ---- projectors matn_rep per orbital (energy window for block A, full + # band range for the density matrix) ---- + matn_reps = {} + matn_reps_full = {} + for o in orbs: + l = o['l'] + transmat = transmats[(l, o['sort'])] + op = rotloc_op[o['atom']] + rot = _dmat(l, op['a'], op['b'], op['g'], float(op['iprop'])) + matn_reps[(o['atom'], o['l'])] = _build_matn_rep( + o, info, spins, ns, windows, transmat, rot) + matn_reps_full[(o['atom'], o['l'])] = _build_matn_rep( + o, info, spins, ns, below_windows, transmat, rot) + + # ---- srot rotrep per (sort, isym) for symmetrize_mat ---- + srot_rotreps = {} + for isrt in range(1, info['nsort'] + 1): + if not info['sorts'][isrt - 1]['included_ls']: + continue + for l in info['sorts'][isrt - 1]['included_ls']: + transmat = transmats[(l, isrt)] + for isym in range(nsym): + srot_rotreps[(l, isrt, isym)] = _srot_rotrep_nonmixing( + ops[isym], l, transmat, ifSP, ifSO) + + # ---- density matrices: raw -> symmetrize -> rotdens ---- + dens_raw = {} + for o in orbs: + dens_raw[(o['atom'], o['l'])] = _orbital_densmat_blocks( + o, info, spins, ns, below_windows, matn_reps_full) + dens_sym = _symmetrize_densmat(orbs, info, ops, nsym, srot_rotreps, + dens_raw, ns, ifSP, ifSO) + + # ---- rotloc rotrep per orbital ---- + rotloc_rotrep = {} + for o in orbs: + transmat = transmats[(o['l'], o['sort'])] + ref = rotloc_ref[o['sort'] - 1] + rotloc_rotrep[(o['atom'], o['l'])] = _rotloc_rotrep_so( + o, ops, info, ref, transmat) + + densprint = {} + for o in orbs: + rotrep_loc, timeinv = rotloc_rotrep[(o['atom'], o['l'])] + densprint[(o['atom'], o['l'])] = _rotdens_densmat( + o, dens_sym[(o['atom'], o['l'])], rotrep_loc, timeinv) + + # ---- write ---- + with open(case + '.parproj', 'w') as f: + for o in orbs: + n = spins[0]['nLO'][(o['l'], o['sort'])] + 2 + f.write('%6d\n' % n) + + for o in orbs: + l = o['l'] + atom = o['atom'] + n = spins[0]['nLO'][(l, o['sort'])] + 2 + + # (A) Theta projector, non-mixing SP+SO (outputqmc.f:955-973). + for ik in range(nk): + incl, nb_bot, nb_top = windows[ik] + for ir in range(n): + for ispin in range(ns): + P = matn_reps[(atom, l)][(ik, ispin)][:, :, ir] + for mi in range(2 * l + 1): + _w(f, P[mi, :].real) + for ispin in range(ns): + P = matn_reps[(atom, l)][(ik, ispin)][:, :, ir] + for mi in range(2 * l + 1): + _w(f, P[mi, :].imag) + + # (B) density matrix, non-mixing SP+SO 2*(2l+1) (outputqmc.f:1033-1049). + dp = densprint[(atom, l)] + for m in range(2 * (2 * l + 1)): + _w(f, dp[m, :].real) + for m in range(2 * (2 * l + 1)): + _w(f, dp[m, :].imag) + + # (C) Rloc rotrep, non-mixing SP+SO (outputqmc.f:1148-1158). + rotrep_loc, timeinv = rotloc_rotrep[(atom, l)] + for m in range(2 * (2 * l + 1)): + _w(f, rotrep_loc[m, :].real) + for m in range(2 * (2 * l + 1)): + _w(f, rotrep_loc[m, :].imag) + if ifSP: + f.write('%6d\n' % (1 if timeinv else 0)) diff --git a/test/python/wien2k/CMakeLists.txt b/test/python/wien2k/CMakeLists.txt index fac3a52..554272a 100644 --- a/test/python/wien2k/CMakeLists.txt +++ b/test/python/wien2k/CMakeLists.txt @@ -65,6 +65,12 @@ add_test(NAME Py_wien2k_sympar_python set_property(TEST Py_wien2k_sympar_python APPEND PROPERTY ENVIRONMENT PYTHONPATH=${PROJECT_BINARY_DIR}/python:$ENV{PYTHONPATH} ${SANITIZER_RT_PRELOAD}) +add_test(NAME Py_wien2k_parproj_python + COMMAND ${TRIQS_PYTHON_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/wien2k_parproj_python.py + WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}) +set_property(TEST Py_wien2k_parproj_python APPEND PROPERTY ENVIRONMENT + PYTHONPATH=${PROJECT_BINARY_DIR}/python:$ENV{PYTHONPATH} ${SANITIZER_RT_PRELOAD}) + add_test(NAME Py_wien2k_kpath_labels COMMAND ${TRIQS_PYTHON_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/test_kpath_labels.py WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}) diff --git a/test/python/wien2k/CaOs2_partial.parproj.gz b/test/python/wien2k/CaOs2_partial.parproj.gz new file mode 100644 index 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11 +++++++++++ 2 files changed, 25 insertions(+), 4 deletions(-) diff --git a/python/triqs_dftkit/wien2k/parproj.py b/python/triqs_dftkit/wien2k/parproj.py index c02944f..fbf812f 100644 --- a/python/triqs_dftkit/wien2k/parproj.py +++ b/python/triqs_dftkit/wien2k/parproj.py @@ -200,10 +200,18 @@ def _read_indmftpr(indmftpr): i += 1 correlated_ls = [l for l in range(len(l_inc)) if l_inc[l] == 2] included_ls = [l for l in range(len(l_inc)) if l_inc[l] in (1, 2)] - if any(n > 0 for n in ireps): - i += 1 + for l in correlated_ls: + if ireps[l] > 1 or (ireps[l] == 1 and raw[i].strip() != '1'): + raise NotImplementedError('selection of individual irreducible representations is not implemented') + if ireps[l] > 0: + i += 1 if correlated_ls: - so = int(raw[i].split()[0]) + sort_so = int(raw[i].split()[0]) + if sort_so not in (0, 1): + raise ValueError('spin-orbit flags must be 0 or 1') + if any(s['correlated_ls'] for s in sorts) and sort_so != so: + raise NotImplementedError('different spin-orbit flags across correlated sorts are not implemented') + so = sort_so i += 1 sorts.append(dict(basis=basis, correlated_ls=correlated_ls, included_ls=included_ls)) @@ -236,7 +244,7 @@ def _read_dmftsym(path): gl = next(i for i, l in enumerate(lines) if 'Global->local' in l) rotloc_ref = [] j = gl + 1 - while len(rotloc_ref) < nsym and j < len(lines): + while j < len(lines): if lines[j].strip() == '' or not lines[j].split()[0].lstrip('-').isdigit(): j += 1 continue @@ -283,6 +291,8 @@ def _read_almblm(path, info): for l in range(lmax + 1): u_dot_norm[(l, isrt)] = _to_float(r.record()[0]) n = int(r.record()[0]) + if n > 1: + raise NotImplementedError('more than one local orbital per angular momentum is not implemented') nLO[(l, isrt)] = n nloat_max = max(nloat_max, n) for ilo in range(1, n + 1): diff --git a/test/python/wien2k/wien2k_parproj_python.py b/test/python/wien2k/wien2k_parproj_python.py index 47e2ca8..65de62d 100644 --- a/test/python/wien2k/wien2k_parproj_python.py +++ b/test/python/wien2k/wien2k_parproj_python.py @@ -72,4 +72,15 @@ def _check(case): _check('CaOs2_partial') +with tempfile.TemporaryDirectory() as tmp: + path = os.path.join(tmp, 'P1.dmftsym') + with open(path, 'w') as fh: + fh.write('1\n1 2\nSym. op. 1\n0 0 0 1\n' + '1 0 0\n0 1 0\n0 0 1\nGlobal->local\n' + '1\n1 0 0\n0 1 0\n0 0 1\n0 0 0 1\n' + '2\n1 0 0\n0 1 0\n0 0 1\n90 0 0 1\n') + _, _, refs = parproj._read_dmftsym(path) + assert len(refs) == 2 + np.testing.assert_allclose(refs[1]['a'], np.pi / 2, atol=1e-14, rtol=0) + print('wien2k_parproj_python: ok') From b7eed2e6cafec5062359ab9af5b5ee22119d7c87 Mon Sep 17 00:00:00 2001 From: Christopher Albert Date: Tue, 16 Jun 2026 17:05:30 +0200 Subject: [PATCH 10/24] Preserve double precision in native dmftproj and test symmetry unitarity --- fortran/dmftproj/SRC_templates/case.cf_f_mm2 | 24 +++++------ .../dmftproj/SRC_templates/case.cf_p_cubic | 8 ++-- fortran/dmftproj/dmftproj.f | 2 +- fortran/dmftproj/orthogonal.f | 2 +- fortran/dmftproj/outputqmc.f | 32 +++++++------- fortran/dmftproj/rot_dens.f | 8 ++-- fortran/dmftproj/set_ang_trans.f | 10 ++--- fortran/dmftproj/set_rotloc.f | 2 +- fortran/dmftproj/setsym.f | 12 +++--- fortran/dmftproj/symmetrize_mat.f | 8 ++-- test/python/wien2k/CMakeLists.txt | 4 ++ test/python/wien2k/wien2k_native_precision.py | 43 +++++++++++++++++++ 12 files changed, 101 insertions(+), 54 deletions(-) create mode 100644 test/python/wien2k/wien2k_native_precision.py diff --git a/fortran/dmftproj/SRC_templates/case.cf_f_mm2 b/fortran/dmftproj/SRC_templates/case.cf_f_mm2 index 3dea83d..188beaf 100644 --- a/fortran/dmftproj/SRC_templates/case.cf_f_mm2 +++ b/fortran/dmftproj/SRC_templates/case.cf_f_mm2 @@ -1,14 +1,14 @@ 0. 0. 0. 0. 0. 0. 1. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. -*0. 0. 0.70710678 0. 0. 0. 0. 0. 0. 0. 0.70710678 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. A1 -*0. 0. 0. 0.70710678 0. 0. 0. 0. 0. 0. 0. -.70710678 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. A2 - 0. 0.70710678 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0.70710678 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. -*0. 0. 0. 0. 0. 0.70710678 0. 0. 0. 0.70710678 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. B1 - 0.70710678 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. -.70710678 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. -*0. 0. 0. 0. 0.70710678 0. 0. 0. -.70710678 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. B2 +*0. 0. 0.70710678118654752 0. 0. 0. 0. 0. 0. 0. 0.70710678118654752 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. A1 +*0. 0. 0. 0.70710678118654752 0. 0. 0. 0. 0. 0. 0. -.70710678118654752 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. A2 + 0. 0.70710678118654752 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0.70710678118654752 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. +*0. 0. 0. 0. 0. 0.70710678118654752 0. 0. 0. 0.70710678118654752 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. B1 + 0.70710678118654752 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. -.70710678118654752 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. +*0. 0. 0. 0. 0.70710678118654752 0. 0. 0. -.70710678118654752 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. B2 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 1. 0. 0. 0. 0. 0. 0. 0. -*0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0.70710678 0. 0. 0. 0. 0. 0. 0. 0.70710678 0. 0. 0. A1 -*0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0.70710678 0. 0. 0. 0. 0. 0. 0. -.70710678 0. 0. A2 - 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0.70710678 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0.70710678 -*0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0.70710678 0. 0. 0. 0.70710678 0. 0. 0. 0. B1 - 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0.70710678 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. -.70710678 0. -*0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0.70710678 0. 0. 0. -.70710678 0. 0. 0. 0. 0. B2 +*0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0.70710678118654752 0. 0. 0. 0. 0. 0. 0. 0.70710678118654752 0. 0. 0. A1 +*0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0.70710678118654752 0. 0. 0. 0. 0. 0. 0. -.70710678118654752 0. 0. A2 + 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0.70710678118654752 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0.70710678118654752 +*0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0.70710678118654752 0. 0. 0. 0.70710678118654752 0. 0. 0. 0. B1 + 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0.70710678118654752 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. -.70710678118654752 0. +*0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0.70710678118654752 0. 0. 0. -.70710678118654752 0. 0. 0. 0. 0. B2 diff --git a/fortran/dmftproj/SRC_templates/case.cf_p_cubic b/fortran/dmftproj/SRC_templates/case.cf_p_cubic index 69e90cd..c3eb51c 100644 --- a/fortran/dmftproj/SRC_templates/case.cf_p_cubic +++ b/fortran/dmftproj/SRC_templates/case.cf_p_cubic @@ -1,7 +1,7 @@ - 0.707106781 0. 0. 0. -0.707106781 0. 0. 0. 0. 0. 0. 0. - 0. 0.707106781 0. 0. 0. 0.707106781 0. 0. 0. 0. 0. 0. + 0.707106781186547521 0. 0. 0. -0.707106781186547521 0. 0. 0. 0. 0. 0. 0. + 0. 0.707106781186547521 0. 0. 0. 0.707106781186547521 0. 0. 0. 0. 0. 0. *0. 0. 1. 0. 0. 0. 0. 0. 0. 0. 0. 0. - 0. 0. 0. 0. 0. 0. 0.707106781 0. 0. 0. -0.707106781 0. - 0. 0. 0. 0. 0. 0. 0. 0.707106781 0. 0. 0. 0.707106781 + 0. 0. 0. 0. 0. 0. 0.707106781186547521 0. 0. 0. -0.707106781186547521 0. + 0. 0. 0. 0. 0. 0. 0. 0.707106781186547521 0. 0. 0. 0.707106781186547521 *0. 0. 0. 0. 0. 0. 0. 0. 1. 0. 0. 0. diff --git a/fortran/dmftproj/dmftproj.f b/fortran/dmftproj/dmftproj.f index 7106526..5704738 100644 --- a/fortran/dmftproj/dmftproj.f +++ b/fortran/dmftproj/dmftproj.f @@ -649,7 +649,7 @@ PROGRAM dmftproj ENDIF DO ib=kp(ik,is)%nbmin,kp(ik,is)%nbmax READ(iualmblm,*)rtetr,kp(ik,is)%eband(ib) - kp(ik,is)%tetrweight(ib)=CMPLX(rtetr,0d0) + kp(ik,is)%tetrweight(ib)=DCMPLX(rtetr,0d0) ENDDO C rtetr = tetrahedron weights of the band ib at this kpoint C the field kp(ik,is)%eband(ib) = eigenvalues of the ib band at this kpoint diff --git a/fortran/dmftproj/orthogonal.f b/fortran/dmftproj/orthogonal.f index 7d24858..479743a 100644 --- a/fortran/dmftproj/orthogonal.f +++ b/fortran/dmftproj/orthogonal.f @@ -156,7 +156,7 @@ SUBROUTINE sqrt_eigenvec(cmat,D1,m,inv) STOP ENDIF C W contains the eigenvalues of cmat. - W_comp=CMPLX(W,0d0) + W_comp=DCMPLX(W,0d0) C C Checking of the validity of the computation : C --------------------------------------------- diff --git a/fortran/dmftproj/outputqmc.f b/fortran/dmftproj/outputqmc.f index f0df75d..83f35d1 100644 --- a/fortran/dmftproj/outputqmc.f +++ b/fortran/dmftproj/outputqmc.f @@ -220,22 +220,22 @@ SUBROUTINE outqmc(elecn,qbbot) C The spinor-rotation matrix is directly calculated from the Euler angles a,b and c. IF (rotloc(iatom)%timeinv) THEN factor=(rotloc(iatom)%a+rotloc(iatom)%g)/2.d0 - spinrot(2,1)=EXP(CMPLX(0.d0,factor))* + spinrot(2,1)=EXP(CMPLX(0.d0,factor,KIND=8))* & DCOS(rotloc(iatom)%b/2.d0) spinrot(1,2)=-CONJG(spinrot(2,1)) C Up/dn and Dn/up terms factor=-(rotloc(iatom)%a-rotloc(iatom)%g)/2.d0 - spinrot(2,2)=-EXP(CMPLX(0.d0,factor))* + spinrot(2,2)=-EXP(CMPLX(0.d0,factor,KIND=8))* & DSIN(rotloc(iatom)%b/2.d0) spinrot(1,1)=CONJG(spinrot(2,2)) ELSE factor=(rotloc(iatom)%a+rotloc(iatom)%g)/2.d0 - spinrot(1,1)=EXP(CMPLX(0.d0,factor))* + spinrot(1,1)=EXP(CMPLX(0.d0,factor,KIND=8))* & DCOS(rotloc(iatom)%b/2.d0) spinrot(2,2)=CONJG(spinrot(1,1)) C Up/dn and Dn/up terms factor=-(rotloc(iatom)%a-rotloc(iatom)%g)/2.d0 - spinrot(1,2)=EXP(CMPLX(0.d0,factor))* + spinrot(1,2)=EXP(CMPLX(0.d0,factor,KIND=8))* & DSIN(rotloc(iatom)%b/2.d0) spinrot(2,1)=-CONJG(spinrot(1,2)) ENDIF @@ -674,7 +674,7 @@ SUBROUTINE outqmc(elecn,qbbot) factor=srot(isym)%phase/2.d0 C We remind that the field phase is (g-a) if beta=Pi. C Up/up and Dn/dn terms - spinrot(1,1)=EXP(CMPLX(0.d0,factor)) + spinrot(1,1)=EXP(CMPLX(0.d0,factor,KIND=8)) spinrot(2,2)=CONJG(spinrot(1,1)) C spinrot(1,1) = -exp(+i(alpha-gamma)/2) ; spinrot(2,2) = -exp(-i(alpha-gamma)/2) C in good agreement with Wien conventions for the definition of this phase factor. @@ -685,7 +685,7 @@ SUBROUTINE outqmc(elecn,qbbot) factor=srot(isym)%phase/2.d0 C We remind that the field phase is (a+g) if beta=0. C Up/up and Dn/dn terms - spinrot(1,1)=EXP(CMPLX(0.d0,factor)) + spinrot(1,1)=EXP(CMPLX(0.d0,factor,KIND=8)) spinrot(2,2)=CONJG(spinrot(1,1)) C the field phase is 2pi-(alpha+gamma) in this case. C spinrot(1,1) = -exp(-i(alpha+gamma)/2) ; spinrot(2,2) = -exp(i(alpha-gamma)/2) @@ -755,7 +755,7 @@ SUBROUTINE outqmc(elecn,qbbot) factor=srot(isym)%phase/2.d0 C We remind that the field phase is (g-a) in this case. C Up/up block : - ephase=EXP(CMPLX(0.d0,factor)) + ephase=EXP(CMPLX(0.d0,factor,KIND=8)) C As a result, ephase = -exp(i(alpha-gamma)/2) spinrot(1:2*l+1,1:2*l+1)= = ephase*srot(isym)%rotrep(l,isrt)%mat(-l:l,-l:l) @@ -771,7 +771,7 @@ SUBROUTINE outqmc(elecn,qbbot) factor=srot(isym)%phase/2.d0 C We remind that the field phase is (a+g) in this case. C Up/up block : - ephase=EXP(CMPLX(0.d0,factor)) + ephase=EXP(CMPLX(0.d0,factor,KIND=8)) C As a result, ephase = -exp(-i(alpha+gamma)/2) spinrot(1:2*l+1,1:2*l+1)= = ephase*srot(isym)%rotrep(l,isrt)%mat(-l:l,-l:l) @@ -1085,22 +1085,22 @@ SUBROUTINE outqmc(elecn,qbbot) C The spinor-rotation matrix is directly calculated from the Euler angles a,b and c. IF (rotloc(iatom)%timeinv) THEN factor=(rotloc(iatom)%a+rotloc(iatom)%g)/2.d0 - spinrot(2,1)=EXP(CMPLX(0.d0,factor))* + spinrot(2,1)=EXP(CMPLX(0.d0,factor,KIND=8))* & DCOS(rotloc(iatom)%b/2.d0) spinrot(1,2)=-CONJG(spinrot(2,1)) C Up/dn and Dn/up terms factor=-(rotloc(iatom)%a-rotloc(iatom)%g)/2.d0 - spinrot(2,2)=-EXP(CMPLX(0.d0,factor))* + spinrot(2,2)=-EXP(CMPLX(0.d0,factor,KIND=8))* & DSIN(rotloc(iatom)%b/2.d0) spinrot(1,1)=CONJG(spinrot(2,2)) ELSE factor=(rotloc(iatom)%a+rotloc(iatom)%g)/2.d0 - spinrot(1,1)=EXP(CMPLX(0.d0,factor))* + spinrot(1,1)=EXP(CMPLX(0.d0,factor,KIND=8))* & DCOS(rotloc(iatom)%b/2.d0) spinrot(2,2)=CONJG(spinrot(1,1)) C Up/dn and Dn/up terms factor=-(rotloc(iatom)%a-rotloc(iatom)%g)/2.d0 - spinrot(1,2)=EXP(CMPLX(0.d0,factor))* + spinrot(1,2)=EXP(CMPLX(0.d0,factor,KIND=8))* & DSIN(rotloc(iatom)%b/2.d0) spinrot(2,1)=-CONJG(spinrot(1,2)) ENDIF @@ -1242,7 +1242,7 @@ SUBROUTINE outqmc(elecn,qbbot) factor=srot(isym)%phase/2.d0 C We remind that the field phase is (g-a) if beta=Pi. C Up/up and Dn/dn terms - spinrot(1,1)=EXP(CMPLX(0.d0,factor)) + spinrot(1,1)=EXP(CMPLX(0.d0,factor,KIND=8)) spinrot(2,2)=CONJG(spinrot(1,1)) C spinrot(1,1) = -exp(i(alpha-gamma)/2) ; spinrot(2,2) = -exp(-i(alpha-gamma)/2) C in good agreement with Wien conventions for the definition of this phase factor. @@ -1253,7 +1253,7 @@ SUBROUTINE outqmc(elecn,qbbot) factor=srot(isym)%phase/2.d0 C We remind that the field phase is (a+g) if beta=0. C Up/up and Dn/dn terms - spinrot(1,1)=EXP(CMPLX(0.d0,factor)) + spinrot(1,1)=EXP(CMPLX(0.d0,factor,KIND=8)) spinrot(2,2)=CONJG(spinrot(1,1)) C spinrot(1,1) = -exp(-i(alpha+gamma)/2) ; spinrot(2,2) = -exp(i(alpha-gamma)/2) C in good agreement with Wien conventions for the definition of this phase factor. @@ -1302,7 +1302,7 @@ SUBROUTINE outqmc(elecn,qbbot) factor=srot(isym)%phase/2.d0 C We remind that the field phase is (g-a) in this case. C Up/up block : - ephase=EXP(CMPLX(0.d0,factor)) + ephase=EXP(CMPLX(0.d0,factor,KIND=8)) C AS a result, ephase = -exp(i(alpha-gamma)/2) spinrot(1:2*l+1,1:2*l+1)= = ephase*srot(isym)%rotrep(l,isrt)%mat(-l:l,-l:l) @@ -1318,7 +1318,7 @@ SUBROUTINE outqmc(elecn,qbbot) factor=srot(isym)%phase/2.d0 C We remind that the field phase is 2pi-(alpha+gamma) in this case. C Up/up block : - ephase=EXP(CMPLX(0.d0,factor)) + ephase=EXP(CMPLX(0.d0,factor,KIND=8)) C As a result, ephase = -exp(-i(alpha+gamma)/2) spinrot(1:2*l+1,1:2*l+1)= = ephase*srot(isym)%rotrep(l,isrt)%mat(-l:l,-l:l) diff --git a/fortran/dmftproj/rot_dens.f b/fortran/dmftproj/rot_dens.f index 32e6261..34b708c 100644 --- a/fortran/dmftproj/rot_dens.f +++ b/fortran/dmftproj/rot_dens.f @@ -64,12 +64,12 @@ SUBROUTINE rotdens_mat(Dmat,orbit,norbit) ALLOCATE(rot_dmat(1:2,1:2)) IF (rotloc(iatom)%timeinv) THEN factor=(rotloc(iatom)%a+rotloc(iatom)%g)/2.d0 - tmp_mat(2,1)=EXP(CMPLX(0.d0,factor))* + tmp_mat(2,1)=EXP(CMPLX(0.d0,factor,KIND=8))* & DCOS(rotloc(iatom)%b/2.d0) tmp_mat(1,2)=-CONJG(tmp_mat(2,1)) C Up/dn and Dn/up terms factor=-(rotloc(iatom)%a-rotloc(iatom)%g)/2.d0 - tmp_mat(2,2)=-EXP(CMPLX(0.d0,factor))* + tmp_mat(2,2)=-EXP(CMPLX(0.d0,factor,KIND=8))* & DSIN(rotloc(iatom)%b/2.d0) tmp_mat(1,1)=CONJG(tmp_mat(2,2)) C definition of the total density matrix @@ -85,12 +85,12 @@ SUBROUTINE rotdens_mat(Dmat,orbit,norbit) & rot_dmat(1:2,1:2)) ELSE factor=(rotloc(iatom)%a+rotloc(iatom)%g)/2.d0 - tmp_mat(1,1)=EXP(CMPLX(0.d0,factor))* + tmp_mat(1,1)=EXP(CMPLX(0.d0,factor,KIND=8))* & DCOS(rotloc(iatom)%b/2.d0) tmp_mat(2,2)=CONJG(tmp_mat(1,1)) C Up/dn and Dn/up terms factor=-(rotloc(iatom)%a-rotloc(iatom)%g)/2.d0 - tmp_mat(1,2)=EXP(CMPLX(0.d0,factor))* + tmp_mat(1,2)=EXP(CMPLX(0.d0,factor,KIND=8))* & DSIN(rotloc(iatom)%b/2.d0) tmp_mat(2,1)=-CONJG(tmp_mat(1,2)) C definition of the total density matrix diff --git a/fortran/dmftproj/set_ang_trans.f b/fortran/dmftproj/set_ang_trans.f index 361893e..bf2bb4a 100644 --- a/fortran/dmftproj/set_ang_trans.f +++ b/fortran/dmftproj/set_ang_trans.f @@ -37,7 +37,7 @@ SUBROUTINE set_ang_trans USE prnt IMPLICIT NONE CHARACTER(len=150) :: fullpath - CHARACTER(len=250) :: buf1 + CHARACTER(len=2000) :: buf1 CHARACTER(len=25) :: basis_file CHARACTER(len=1) :: repsign INTEGER, DIMENSION(2*(2*lmax+1)) :: degrep @@ -140,10 +140,10 @@ SUBROUTINE set_ang_trans degrep(irep)=m-ind+1 ind=m+1 ENDIF - READ(buf1(2:250),*)(rtrans(m1),itrans(m1),m1=-l,l) + READ(buf1(2:),*)(rtrans(m1),itrans(m1),m1=-l,l) C The line of the file is stored in the column of reptrans, which is temporarly "P". reptrans(l,isrt)%transmat(-l:l,m)= - & CMPLX(rtrans(-l:l),itrans(-l:l)) + & CMPLX(rtrans(-l:l),itrans(-l:l),KIND=8) m = m + 1 ENDIF ENDDO @@ -201,10 +201,10 @@ SUBROUTINE set_ang_trans degrep(irep)=m-ind+1 ind=m+1 ENDIF - READ(buf1(2:250),*)(rtrans(m1),itrans(m1), + READ(buf1(2:),*)(rtrans(m1),itrans(m1), & m1=1,2*(2*l+1)) tempmat(1:2*(2*l+1),m)= - = CMPLX(rtrans(1:2*(2*l+1)),itrans(1:2*(2*l+1))) + = CMPLX(rtrans(1:2*(2*l+1)),itrans(1:2*(2*l+1)),KIND=8) C The lines of the read matrix are stored in the column of tempmat, which is then P. ENDDO C diff --git a/fortran/dmftproj/set_rotloc.f b/fortran/dmftproj/set_rotloc.f index d2cbec1..478382c 100644 --- a/fortran/dmftproj/set_rotloc.f +++ b/fortran/dmftproj/set_rotloc.f @@ -89,7 +89,7 @@ SUBROUTINE set_rotloc C Whatever the value of beta (0 or Pi), the spinor rotation matrix of isym is block-diagonal. C because the time-reversal operation have been applied if necessary. factor=srot(isym)%phase/2.d0 - ephase=EXP(CMPLX(0.d0,factor)) + ephase=EXP(CMPLX(0.d0,factor,KIND=8)) C We remind that the field phase is (g-a) if beta=Pi. As a result, ephase = exp(+i(g-a)/2) = -exp(+i(alpha-gamma)/2) C We remind that the field phase is (a+g) if beta=0. As a result, ephase = exp(+i(a+g)/2)=-exp(-i(alpha+gamma)/2) C in good agreement with Wien conventions for the definition of this phase factor. diff --git a/fortran/dmftproj/setsym.f b/fortran/dmftproj/setsym.f index 877a200..0e6afa1 100644 --- a/fortran/dmftproj/setsym.f +++ b/fortran/dmftproj/setsym.f @@ -505,12 +505,12 @@ SUBROUTINE setsym C in agreement with Wien conventions used for the definition of spmt (in SRC_lapwdm/sym.f) C Up/up and Dn/dn terms factor=(rotloc(iatomref)%a+rotloc(iatomref)%g)/2.d0 - spmt(1,1)=EXP(CMPLX(0.d0,factor)) + spmt(1,1)=EXP(CMPLX(0.d0,factor,KIND=8)) & *DCOS(rotloc(iatomref)%b/2.d0) spmt(2,2)=CONJG(spmt(1,1)) C Up/dn and Dn/up terms factor=-(rotloc(iatomref)%a-rotloc(iatomref)%g)/2.d0 - spmt(1,2)=EXP(CMPLX(0.d0,factor)) + spmt(1,2)=EXP(CMPLX(0.d0,factor,KIND=8)) & *DSIN(rotloc(iatomref)%b/2.d0) spmt(2,1)=-CONJG(spmt(1,2)) C Up/up block : @@ -826,7 +826,7 @@ SUBROUTINE spinrotmat(spinrot,isym,l) C We remind that the field phase is (g-a) in this case. C as a result, ephase = exp(+i(g-a)/2) = -exp(+i(alpha-gamma)/2) C in good agreement with Wien conventions for the definition of this phase factor. - ephase=EXP(CMPLX(0.d0,factor)) + ephase=EXP(CMPLX(0.d0,factor,KIND=8)) spinrot(1:2*l+1,2*l+2:2*(2*l+1))= = ephase*srot(isym)%rotl(-l:l,-l:l,l) C Dn/up block : @@ -842,7 +842,7 @@ SUBROUTINE spinrotmat(spinrot,isym,l) C We remind that the field phase is (a+g) in this case. C as a result, ephase = exp(+i(a+g)/2)=-exp(-i(alpha+gamma)/2) C in good agreement with Wien conventions for the definition of this phase factor. - ephase=EXP(CMPLX(0.d0,factor)) + ephase=EXP(CMPLX(0.d0,factor,KIND=8)) spinrot(1:2*l+1,1:2*l+1)= = ephase*srot(isym)%rotl(-l:l,-l:l,l) C Dn/dn block : @@ -861,11 +861,11 @@ SUBROUTINE spinrotmat(spinrot,isym,l) C in agreement with Wien conventions used for the definition of spmt (in SRC_lapwdm/sym.f) C Up/up and Dn/dn terms factor=(srot(isym)%a+srot(isym)%g)/2.d0 - spmt(1,1)=EXP(CMPLX(0.d0,factor))*DCOS(srot(isym)%b/2.d0) + spmt(1,1)=EXP(CMPLX(0.d0,factor,KIND=8))*DCOS(srot(isym)%b/2.d0) spmt(2,2)=CONJG(spmt(1,1)) C Up/dn and Dn/up terms factor=-(srot(isym)%a-srot(isym)%g)/2.d0 - spmt(1,2)=EXP(CMPLX(0.d0,factor))*DSIN(srot(isym)%b/2.d0) + spmt(1,2)=EXP(CMPLX(0.d0,factor,KIND=8))*DSIN(srot(isym)%b/2.d0) spmt(2,1)=-CONJG(spmt(1,2)) C Up/up block : spinrot(1:2*l+1,1:2*l+1)= diff --git a/fortran/dmftproj/symmetrize_mat.f b/fortran/dmftproj/symmetrize_mat.f index 694f75e..774c590 100644 --- a/fortran/dmftproj/symmetrize_mat.f +++ b/fortran/dmftproj/symmetrize_mat.f @@ -99,13 +99,13 @@ SUBROUTINE symmetrize_mat(Dmat,orbit,norbit) ephase=1.d0 C For the up/dn block, initialisation of the phase factor IF(is==3) THEN - ephase=EXP(CMPLX(0d0,srot(isym)%phase)) + ephase=EXP(CMPLX(0d0,srot(isym)%phase,KIND=8)) C if srot%timeinv = .TRUE. , phase= g-a = 2pi+(alpha-gamma) and ephase = exp(+i(g-a)) = exp(+i(alpha-gamma)) C if srot%timeinv = .FALSE., phase= a+g = 2pi-(alpha+gamma) and ephase = exp(+i(a+g)) = exp(-i(alpha+gamma)) ENDIF C For the dn/up block, initialisation of the phase factor IF(is==4) THEN - ephase=EXP(CMPLX(0d0,-srot(isym)%phase)) + ephase=EXP(CMPLX(0d0,-srot(isym)%phase,KIND=8)) C if srot%timeinv = .TRUE. , phase= g-a = 2pi+(alpha-gamma) and ephase = exp(-i(g-a)) = exp(-i(alpha-gamma)) C if srot%timeinv = .FALSE., phase= a+g = 2pi-(alpha+gamma) and ephase = exp(-i(a+g)) = exp(+i(alpha+gamma)) ENDIF @@ -231,13 +231,13 @@ SUBROUTINE symmetrize_mat(Dmat,orbit,norbit) ephase=1.d0 C For the up/dn block, initialisation of the phase factor IF(is==3) THEN - ephase=EXP(CMPLX(0d0,srot(isym)%phase)) + ephase=EXP(CMPLX(0d0,srot(isym)%phase,KIND=8)) C if srot%timeinv = .TRUE. , phase= g-a = 2pi+(alpha-gamma) and ephase = exp(+i(g-a)) = exp(+i(alpha-gamma)) C if srot%timeinv = .FALSE., phase= a+g = 2pi-(alpha+gamma) and ephase = exp(+i(a+g)) = exp(-i(alpha+gamma)) ENDIF C For the dn/up block, initialisation of the phase factor IF(is==4) THEN - ephase=EXP(CMPLX(0d0,-srot(isym)%phase)) + ephase=EXP(CMPLX(0d0,-srot(isym)%phase,KIND=8)) C if srot%timeinv = .TRUE. , phase= g-a = 2pi+(alpha-gamma) and ephase = exp(-i(g-a)) = exp(-i(alpha-gamma)) C if srot%timeinv = .FALSE., phase= a+g = 2pi-(alpha+gamma) and ephase = exp(-i(a+g)) = exp(+i(alpha+gamma)) ENDIF diff --git a/test/python/wien2k/CMakeLists.txt b/test/python/wien2k/CMakeLists.txt index 554272a..1d7f454 100644 --- a/test/python/wien2k/CMakeLists.txt +++ b/test/python/wien2k/CMakeLists.txt @@ -26,6 +26,10 @@ set_property(TEST Py_wien2k_soc_convert APPEND PROPERTY ENVIRONMENT PYTHONPATH=${PROJECT_BINARY_DIR}/python:$ENV{PYTHONPATH} ${SANITIZER_RT_PRELOAD}) # Pure-Python case.symqmc generator vs the shipped dmftproj Fortran output. +# Native precision is checked against unitarity, without regenerating fixtures. +add_test(NAME Py_wien2k_native_precision + COMMAND ${TRIQS_PYTHON_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/wien2k_native_precision.py $) + # The generator tests read source fixtures and write only to scratch directories. add_test(NAME Py_wien2k_symqmc_python COMMAND ${TRIQS_PYTHON_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/wien2k_symqmc_python.py diff --git a/test/python/wien2k/wien2k_native_precision.py b/test/python/wien2k/wien2k_native_precision.py new file mode 100644 index 0000000..2a1f521 --- /dev/null +++ b/test/python/wien2k/wien2k_native_precision.py @@ -0,0 +1,43 @@ +"""Check native precision against unitarity, independently of golden outputs.""" + +import gzip +import os +from pathlib import Path +import shutil +import subprocess +import sys +import tempfile + +import numpy as np + +here = Path(__file__).resolve().parent +with tempfile.TemporaryDirectory() as tmp: + case_dir = Path(tmp) / 'CaOs2' + case_dir.mkdir() + for suffix in ('struct', 'dmftsym', 'indmftpr'): + shutil.copyfile(here / f'CaOs2.{suffix}', case_dir / f'CaOs2.{suffix}') + for spin in ('up', 'dn'): + with gzip.open(here / f'CaOs2.almblm{spin}.gz', 'rb') as src: + (case_dir / f'CaOs2.almblm{spin}').write_bytes(src.read()) + templates = Path(tmp) / 'SRC_templates' + templates.mkdir() + # Wien2k supplies the d template externally. Use full precision here to + # distinguish constructor rounding from truncation in the input template. + basis = (here / 'case.cf_d_eg_t2g').read_text() + basis = basis.replace('.70710678', '.7071067811865475244') + (templates / 'case.cf_d_eg_t2g').write_text(basis) + run = subprocess.run([sys.argv[1], '-so', '-sp'], cwd=case_dir, + env=dict(os.environ, WIENROOT=tmp), + stdout=subprocess.PIPE, stderr=subprocess.STDOUT, + text=True) + assert run.returncode == 0, run.stdout + tokens = (case_dir / 'CaOs2.symqmc').read_text().split() + header_size = 2 + 16 * 3 + 16 + blocks = np.array(tokens[header_size:], dtype=float).reshape(16, 2, 2, 10, 10) + matrices = blocks[:, :, 0] + 1j * blocks[:, :, 1] + for operation in matrices: + for matrix in operation: + np.testing.assert_allclose(matrix @ matrix.conj().T, np.eye(10), + atol=1e-12, rtol=0) + +print('wien2k_native_precision: ok') From 29e996154ad016d45a23db50f2d4fd125afeaa90 Mon Sep 17 00:00:00 2001 From: Christopher Albert Date: Mon, 12 Oct 2026 16:29:35 +0200 Subject: [PATCH 11/24] Share dmftproj machinery and port double precision, custom bases and band modes --- python/triqs_dftkit/wien2k/_dmftproj.py | 560 +++++++++++++++ python/triqs_dftkit/wien2k/ctqmcout.py | 510 ++++--------- python/triqs_dftkit/wien2k/oubwin.py | 236 ++---- python/triqs_dftkit/wien2k/outband.py | 335 +++++++++ python/triqs_dftkit/wien2k/parproj.py | 670 ++++++------------ python/triqs_dftkit/wien2k/sympar.py | 201 ++---- python/triqs_dftkit/wien2k/symqmc.py | 203 +----- test/python/wien2k/CMakeLists.txt | 12 + test/python/wien2k/CaOs2_band.almblmdn.gz | Bin 0 -> 234368 bytes test/python/wien2k/CaOs2_band.almblmup.gz | Bin 0 -> 234291 bytes test/python/wien2k/CaOs2_band.indmftpr | 13 + test/python/wien2k/CaOs2_band.klist_band | 5 + test/python/wien2k/CaOs2_band.outband.gz | Bin 0 -> 65216 bytes test/python/wien2k/CaOs2_full.ctqmcout.gz | Bin 0 -> 21950 bytes test/python/wien2k/CaOs2_full.indmftpr | 11 + .../wien2k/CaOs2_jbasis_full.ctqmcout.gz | Bin 0 -> 22411 bytes test/python/wien2k/CaOs2_jbasis_full.indmftpr | 12 + .../wien2k/CaOs2_jbasis_full.parproj.gz | Bin 0 -> 49067 bytes .../python/wien2k/CaOs2_jbasis_full.sympar.gz | Bin 0 -> 7354 bytes test/python/wien2k/CaOs2_mode1.indmftpr | 11 + test/python/wien2k/CaOs2_mode1.oubwindn | 5 + test/python/wien2k/CaOs2_mode1.oubwinup | 5 + .../wien2k/CaOs2_mode1_full.ctqmcout.gz | Bin 0 -> 21902 bytes test/python/wien2k/CaOs2_mode1_full.indmftpr | 11 + .../wien2k/CaOs2_mode2_full.ctqmcout.gz | Bin 0 -> 21902 bytes test/python/wien2k/CaOs2_mode2_full.indmftpr | 11 + test/python/wien2k/CaOs2_partial.parproj.gz | Bin 26896 -> 26514 bytes test/python/wien2k/CaOs2_partial.sympar.gz | Bin 8421 -> 9042 bytes test/python/wien2k/wien2k_ctqmcout_python.py | 87 ++- .../wien2k/wien2k_dmftproj_common_python.py | 112 +++ test/python/wien2k/wien2k_oubwin_python.py | 50 +- test/python/wien2k/wien2k_outband_python.py | 89 +++ test/python/wien2k/wien2k_parproj_python.py | 23 +- test/python/wien2k/wien2k_sympar_python.py | 17 +- .../wien2k/wien2k_symqmc_jbasis.ref.npy | Bin 25728 -> 51328 bytes test/python/wien2k/wien2k_symqmc_l0.ref.npy | Bin 1152 -> 2176 bytes test/python/wien2k/wien2k_symqmc_mixing.py | 2 +- 37 files changed, 1722 insertions(+), 1469 deletions(-) create mode 100644 python/triqs_dftkit/wien2k/_dmftproj.py create mode 100644 python/triqs_dftkit/wien2k/outband.py create mode 100644 test/python/wien2k/CaOs2_band.almblmdn.gz create mode 100644 test/python/wien2k/CaOs2_band.almblmup.gz create mode 100644 test/python/wien2k/CaOs2_band.indmftpr create mode 100644 test/python/wien2k/CaOs2_band.klist_band create mode 100644 test/python/wien2k/CaOs2_band.outband.gz create mode 100644 test/python/wien2k/CaOs2_full.ctqmcout.gz create mode 100644 test/python/wien2k/CaOs2_full.indmftpr create mode 100644 test/python/wien2k/CaOs2_jbasis_full.ctqmcout.gz create mode 100644 test/python/wien2k/CaOs2_jbasis_full.indmftpr create mode 100644 test/python/wien2k/CaOs2_jbasis_full.parproj.gz create mode 100644 test/python/wien2k/CaOs2_jbasis_full.sympar.gz create mode 100644 test/python/wien2k/CaOs2_mode1.indmftpr create mode 100644 test/python/wien2k/CaOs2_mode1.oubwindn create mode 100644 test/python/wien2k/CaOs2_mode1.oubwinup create mode 100644 test/python/wien2k/CaOs2_mode1_full.ctqmcout.gz create mode 100644 test/python/wien2k/CaOs2_mode1_full.indmftpr create mode 100644 test/python/wien2k/CaOs2_mode2_full.ctqmcout.gz create mode 100644 test/python/wien2k/CaOs2_mode2_full.indmftpr create mode 100644 test/python/wien2k/wien2k_dmftproj_common_python.py create mode 100644 test/python/wien2k/wien2k_outband_python.py diff --git a/python/triqs_dftkit/wien2k/_dmftproj.py b/python/triqs_dftkit/wien2k/_dmftproj.py new file mode 100644 index 0000000..05980f2 --- /dev/null +++ b/python/triqs_dftkit/wien2k/_dmftproj.py @@ -0,0 +1,560 @@ +################################################################################ +# +# TRIQS: a Toolbox for Research in Interacting Quantum Systems +# +# Copyright (C) 2011 by M. Aichhorn, L. Pourovskii, V. Vildosola, C. Martins +# +# TRIQS is free software: you can redistribute it and/or modify it under the +# terms of the GNU General Public License as published by the Free Software +# Foundation, either version 3 of the License, or (at your option) any later +# version. +# +# TRIQS is distributed in the hope that it will be useful, but WITHOUT ANY +# WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS +# FOR A PARTICULAR PURPOSE. See the GNU General Public License for more +# details. +# +# You should have received a copy of the GNU General Public License along with +# TRIQS. If not, see . +# +################################################################################ + +"""Shared dmftproj machinery for the pure-Python case.* generators. + +The five generators (symqmc, oubwin, ctqmcout, sympar, parproj) reproduce +different outputs of the dmftproj Fortran executable but draw on the same +underlying pieces: the list-directed almblm reader, the Fortran real/complex +token parsers, the Wigner-D rotation in the dmftproj convention, the angular +basis transforms (transmat), the case.indmftpr / case.dmftsym parsers, the +proj_mode==0 band-window selection and the gfortran-style real formatters. +This module owns each of those exactly once. + +All generators use the exact double-precision cubic harmonics. dmftproj reads +the same coefficients from full-precision SRC_templates (the precision-fix PR), +so the port reproduces its output to machine precision. `reptrans` keeps a +`cast` flag only to reproduce the legacy single-precision template on demand. +""" + +import math +import os +import numpy as np + + +# --- list-directed token stream over a Fortran free-form text file ----------- + +class Reader: + """Record-oriented reader mirroring Fortran list-directed and READ('()') + semantics on a free-form almblm file. + + `record()` returns the whitespace tokens of the next physical line (the + common case: every almblm logical record fits on one line). `skip()` + consumes one physical line unconditionally, matching READ('()').""" + + def __init__(self, path): + with open(path) as fh: + self._lines = fh.read().splitlines() + self._i = 0 + + def skip(self): + self._i += 1 + + def record(self): + toks = self._lines[self._i].split() + self._i += 1 + return toks + + +def to_float(tok): + """Parse a Fortran real token, accepting D/d exponents (1.0D-3) and the + list-directed 4.57E-002 form. Python float already handles E/e and the + embedded sign in the exponent; only D/d needs translation.""" + return float(tok.replace('D', 'E').replace('d', 'e')) + + +def to_complex(s): + s = s.strip().lstrip('(').rstrip(')') + re_s, im_s = s.split(',') + return complex(to_float(re_s), to_float(im_s)) + + +def read_complex(r): + """Read one list-directed complex `(re,im)` value, possibly split over + whitespace tokens.""" + buf = list(r.record()) + while ')' not in ''.join(buf): + buf += r.record() + return to_complex(''.join(buf)) + + +def read_two_complex(r): + """Read a record holding two list-directed complex values (Alm, Blm).""" + buf = list(r.record()) + while ''.join(buf).count(')') < 2: + buf += r.record() + s = ''.join(buf) + cut = s.index(')') + 1 + return to_complex(s[:cut]), to_complex(s[cut:]) + + +# --- angular bases: transmat = , m = -l..l -------------------------- +# Standard cubic harmonics, Wien2k convention, exact double precision. dmftproj +# reads the same coefficients from full-precision SRC_templates (the precision- +# fix PR); `reptrans(..., cast=True)` reproduces the legacy float32 template. + +_COMPLEX = {l: np.eye(2 * l + 1, dtype=complex) for l in range(4)} + +_CUBIC = { + 1: np.array([[2**-0.5, 0, -2**-0.5], [-1j*2**-0.5, 0, -1j*2**-0.5], [0, 1, 0]], dtype=complex), + 2: np.array([ + [0, 0, 1, 0, 0], + [2 ** -0.5, 0, 0, 0, 2 ** -0.5], + [-(2 ** -0.5), 0, 0, 0, 2 ** -0.5], + [0, 2 ** -0.5, 0, -(2 ** -0.5), 0], + [0, 2 ** -0.5, 0, 2 ** -0.5, 0], + ], dtype=complex), +} + + +def reptrans(basis, l, cast=False): + """transmat = , exact double-precision cubic harmonics. dmftproj + reads these from full-precision SRC_templates (the precision-fix PR), so the + port uses the exact analytic values. A complex basis is the exact identity. + `cast` is retained for callers that still want the legacy float32 truncation.""" + if basis == 'cubic' and l in _CUBIC: + c = _CUBIC[l] + return c.astype(np.complex64).astype(np.complex128) if cast else c + if basis == 'cubic' and l != 0: + raise NotImplementedError('cubic f harmonics are not implemented yet') + return _COMPLEX[l] + + +def read_fromfile(path, l): + """Parse a dmftproj fromfile basis (each line: the coefficients of a new + basis vector in {|m,up>, |m,dn>}, m = -l..l, real/imag interleaved; '*' + marks the end of an irep). Return (P, mixing) where P = is the + transform matrix (reptrans.transmat), full 2(2l+1) for a spin-mixing basis + or the (2l+1) up/up block otherwise.""" + n = 2 * (2 * l + 1) + rows = [] + for line in open(path): + line = line.rstrip('\n') + if not line.strip(): + continue + body = line[1:] + vals = [float(x) for x in body.split()][:2 * n] + rows.append([vals[2 * k] + 1j * vals[2 * k + 1] for k in range(n)]) + if len(rows) == n: + break + R = np.array(rows) # R[i, :] = |new_i> in old basis + d = 2 * l + 1 + up_up, up_dn = R[:d, :d], R[:d, d:] + dn_up, dn_dn = R[d:, :d], R[d:, d:] + mixing = not (np.allclose(dn_dn, up_up) and + np.allclose(up_dn, 0) and np.allclose(dn_up, 0)) + P = np.conj(R) if mixing else np.conj(up_up) # = conj() + return P, mixing + + +# --- Wigner D matrix (dmftproj convention, setsym.f) ------------------------- + +def small_d(l, m, n, b): + f1 = (math.factorial(l + m) * math.factorial(l - m)) / \ + (math.factorial(l + n) * math.factorial(l - n)) + s = 0.0 + for t in range(0, 2 * l + 1): + if (l - m - t) >= 0 and (l - n - t) >= 0 and (t + n + m) >= 0: + f2 = (math.factorial(l + n) * math.factorial(l - n)) / \ + (math.factorial(l - m - t) * math.factorial(m + n + t) * + math.factorial(l - n - t) * math.factorial(t)) + f3 = 1.0 if (2 * l - m - n - 2 * t) == 0 \ + else math.sin(b / 2) ** (2 * l - m - n - 2 * t) + f4 = 1.0 if (2 * t + n + m) == 0 \ + else math.cos(b / 2) ** (2 * t + n + m) + s += (-1) ** (l - m - t) * f2 * f3 * f4 + return math.sqrt(f1) * s + + +def dmat(l, a, b, c, det): + D = np.zeros((2 * l + 1, 2 * l + 1), dtype=complex) + for m in range(-l, l + 1): + for n in range(-l, l + 1): + v = np.exp(1j * n * a) * np.exp(1j * m * c) * small_d(l, m, n, b) + if det < -0.5: + v *= (-1) ** l + D[m + l, n + l] = v + return D + + +def tmat(l): + """Complex-conjugation operator in the spherical-harmonic basis, + T[m, -m] = (-1)^m (timeinv.f).""" + T = np.zeros((2 * l + 1, 2 * l + 1), dtype=complex) + for m in range(-l, l + 1): + T[-m + l, m + l] = (-1) ** m + return T + + +def timeinv_orbital(l, mat): + return tmat(l) @ np.conj(mat) + + +def mixing_timeinv_op(l, P): + """The spinor time-reversal operator -i sigma_y (x) T in the mixing basis: + tinv_{new} = P tinv_{lm} P^T (timeinv.f, ifmixing branch). Returned as the + bare operator; callers apply it as tinv @ conj(mat).""" + d = 2 * l + 1 + tm = tmat(l) + tinv = np.zeros((2 * d, 2 * d), dtype=complex) + tinv[:d, d:] = -tm + tinv[d:, :d] = tm + return P @ tinv @ P.T + + +def rotloc_rotl_so(l, ref, ops, iatom, iref): + """The composed 2(2l+1) Rloc rotation rotloc(iatom)%rotl(l) under SP+SO + (setsym.f:496-528 + set_rotloc.f): the representative spinor rotloc + spmt (x) D(rotloc_ref) composed with the first symmetry op R[isym] mapping + iref onto iatom, with the orbital time-reversal applied for the magnetic op. + Returns (rotl, timeinv); callers apply their own basis transform (the full + transmat for a mixing basis, blkdiag(transmat, transmat) otherwise).""" + d = 2 * l + 1 + Dref = dmat(l, ref['a'], ref['b'], ref['g'], float(ref['iprop'])) + f = (ref['a'] + ref['g']) / 2.0 + spmt = np.zeros((2, 2), dtype=complex) + spmt[0, 0] = np.exp(1j * f) * math.cos(ref['b'] / 2.0) + spmt[1, 1] = np.conj(spmt[0, 0]) + f = -(ref['a'] - ref['g']) / 2.0 + spmt[0, 1] = np.exp(1j * f) * math.sin(ref['b'] / 2.0) + spmt[1, 0] = -np.conj(spmt[0, 1]) + rotl = np.zeros((2 * d, 2 * d), dtype=complex) + rotl[:d, :d] = spmt[0, 0] * Dref + rotl[d:, d:] = spmt[1, 1] * Dref + rotl[:d, d:] = spmt[0, 1] * Dref + rotl[d:, :d] = spmt[1, 0] * Dref + + op = next(o for o in ops if o['perm'][iref - 1] == iatom) + det2 = (op['krotm'][0, 0] * op['krotm'][1, 1] + - op['krotm'][0, 1] * op['krotm'][1, 0]) + timeinv = det2 < 0.0 + srot_phase = (op['g'] - op['a']) if timeinv else (op['a'] + op['g']) + rotl_sym = dmat(l, op['a'], op['b'], op['g'], float(op['iprop'])) + if timeinv: + rotl_sym = tmat(l) @ np.conj(rotl_sym) + ephase = np.exp(1j * srot_phase / 2.0) + tmp = np.zeros((2 * d, 2 * d), dtype=complex) + tmp[:d, :d] = ephase * rotl_sym + tmp[d:, d:] = np.conj(ephase) * rotl_sym + rotl = (tmp @ np.conj(rotl)) if timeinv else (tmp @ rotl) + return rotl, timeinv + + +def mixing_rotrep(op, l, P, ti): + """The full 2(2l+1) spinor representation D(R)_{new_i} = P spinrot P^dag of + one symmetry operation in a spin-coupling (mixing) basis, with the spinor + time-reversal operator applied for the magnetic (timeinv) operations + (setsym.f spinrotmat + timeinv_op). This is srot%rotrep(l,isrt)%mat, shared + by the symqmc and sympar shell matrices.""" + rotl = dmat(l, op['a'], op['b'], op['c'], float(op['iprop'])) + phase = (op['c'] - op['a']) if ti else (op['a'] + op['c']) + e = np.exp(1j * phase / 2) + d = 2 * l + 1 + spinrot = np.zeros((2 * d, 2 * d), dtype=complex) + if ti: # beta = pi, block-antidiagonal + spinrot[:d, d:] = e * rotl + spinrot[d:, :d] = -np.conj(e) * rotl + else: # beta = 0, block-diagonal + spinrot[:d, :d] = e * rotl + spinrot[d:, d:] = np.conj(e) * rotl + rotrep = P @ spinrot @ np.conj(P.T) + if ti: + rotrep = mixing_timeinv_op(l, P) @ np.conj(rotrep) + return rotrep + + +# --- case.indmftpr ----------------------------------------------------------- + +def read_indmftpr(indmftpr): + """Full structured parse of case.indmftpr. + + Returns a dict with nsort, mult, lmax, the spin-orbit flag `so`, the energy + window (e_bot, e_top, proj_mode) and one `sorts` entry per atomic sort with + its basis name, optional fromfile sourcefile path, and the correlated / + included l lists (l_inc==2 / l_inc in {1,2}). Every generator derives its + shell or orbital list from this one parse.""" + raw = [l.split('!')[0].strip() for l in open(indmftpr)] + raw = [l for l in raw if l != ''] + nsort = int(raw[0].split()[0]) + mult = [int(x) for x in raw[1].split()][:nsort] + lmax = int(raw[2].split()[0]) + i = 3 + so = 0 + sorts = [] + for isort in range(nsort): + basis = raw[i].split()[0] + i += 1 + sourcefile = None + if basis == 'fromfile': + sourcefile = os.path.join(os.path.dirname(indmftpr), raw[i]) + i += 1 + l_inc = [int(x) for x in raw[i].split()] + i += 1 + ireps = [int(x) for x in raw[i].split()] + i += 1 + correlated_ls = [l for l in range(len(l_inc)) if l_inc[l] == 2] + included_ls = [l for l in range(len(l_inc)) if l_inc[l] in (1, 2)] + if any(n > 0 for n in ireps): + i += 1 # skip the correps line + if correlated_ls: + so = int(raw[i].split()[0]) # SO flag follows a correlated sort + i += 1 + sorts.append(dict(basis=basis, sourcefile=sourcefile, + correlated_ls=correlated_ls, included_ls=included_ls)) + last = raw[-1].split() + e_bot, e_top = to_float(last[0]), to_float(last[1]) + proj_mode = int(last[2]) if len(last) >= 3 else 0 + return dict(nsort=nsort, mult=mult, lmax=lmax, sorts=sorts, so=so, + e_bot=e_bot, e_top=e_top, proj_mode=proj_mode) + + +# --- case.dmftsym ------------------------------------------------------------ + +def read_dmftsym(path, rotloc=False): + """Symmetry operations from case.dmftsym. Each op carries (perm, a, b, g, + iprop, krotm); the third Euler angle is named both `c` and `g` for the + callers that use either name. With rotloc=True also parse the + 'Global->local' representative rotloc per sort and return it as a third + value (setsym.f:437-455).""" + lines = open(path).read().split('\n') + nsym = int(lines[0].split()[0]) + perms = [[int(x) for x in lines[1 + i].split()] for i in range(nsym)] + starts = [i for i, l in enumerate(lines) if 'Sym. op.' in l] + ops = [] + for k, s in enumerate(starts[:nsym]): + toks = lines[s + 1].split() + a, b, g = (math.radians(float(x)) for x in toks[:3]) + iprop = int(toks[3]) + krotm = np.array([[to_float(x) for x in lines[s + 2 + r].split()] + for r in range(3)]) + ops.append(dict(perm=perms[k], a=a, b=b, c=g, g=g, iprop=iprop, + krotm=krotm)) + if not rotloc: + return nsym, ops + + gl = next(i for i, l in enumerate(lines) if 'Global->local' in l) + rotloc_ref = [] + j = gl + 1 + while len(rotloc_ref) < nsym and j < len(lines): + if lines[j].strip() == '' or not lines[j].split()[0].lstrip('-').isdigit(): + j += 1 + continue + # sort index line, then 3 krotm rows, then the Euler/iprop line. + if len(lines[j].split()) == 1: + krotm = np.array([[to_float(x) for x in lines[j + 1 + r].split()] + for r in range(3)]) + ang = lines[j + 4].split() + a, b, g = (math.radians(float(x)) for x in ang[:3]) + iprop = int(ang[3]) + rotloc_ref.append(dict(krotm=krotm, a=a, b=b, g=g, iprop=iprop)) + j += 5 + else: + j += 1 + return nsym, ops, rotloc_ref + + +# --- almblm parsing ---------------------------------------------------------- + +def read_almblm(path, info, projectors=False): + """Read one spin's almblm file in the dmftproj.f read order. + + With projectors=False keep only the header (elecn, nk, nloat, eferm), the + per-(sort,l) overlap block (u_dot_norm, nLO, ovl_LO_u, ovl_LO_udot) and the + per-k band data (nbmin/nbmax, Fermi-shifted eband, tetrahedron weights); the + per-(l,m) coefficient records are still consumed to keep the reader in sync + but their values are discarded (oubwin's window-only path). + + With projectors=True also accumulate the per-(l,m) Alm/Blm/Clm coefficients + in the canonical Wien2k packing lm = l*l + (m+l), for every atom of every + sort (ctqmcout/parproj).""" + nsort = info['nsort'] + lmax = info['lmax'] + mult = info['mult'] + nlm = (lmax + 1) ** 2 + natom = sum(mult) + + r = Reader(path) + elecn = to_float(r.record()[0]) + nk = int(r.record()[0]) + r.record() # nloat + eferm = to_float(r.record()[0]) + + nLO = {} + u_dot_norm = {} + ovl_LO_u = {} + ovl_LO_udot = {} + kp = [None] * nk + + for isrt in range(1, nsort + 1): + for l in range(lmax + 1): + u_dot_norm[(l, isrt)] = to_float(r.record()[0]) + n = int(r.record()[0]) + nLO[(l, isrt)] = n + for ilo in range(1, n + 1): + toks = r.record() + ovl_LO_u[(ilo, l, isrt)] = to_float(toks[0]) + ovl_LO_udot[(ilo, l, isrt)] = to_float(toks[1]) + for ik in range(nk): + r.skip() # "IK = .." banner + r.skip() # 3-int line + head = r.record() + nbmin, nbmax = int(head[1]), int(head[2]) + nb = nbmax - nbmin + 1 + if kp[ik] is None: + kp[ik] = dict(nbmin=nbmin, nbmax=nbmax, eband=None, + weight=None, tetr=None) + if projectors: + kp[ik].update( + Alm=np.zeros((nlm, natom + 1, nb), dtype=complex), + Blm=np.zeros((nlm, natom + 1, nb), dtype=complex), + Clm=np.zeros((4, nlm, natom + 1, nb), dtype=complex)) + eband = np.empty(nb) + tetr = np.empty(nb) + for off in range(nb): + toks = r.record() + tetr[off] = to_float(toks[0]) + eband[off] = to_float(toks[1]) + eband = eband - eferm + if kp[ik]['eband'] is None: + kp[ik]['eband'] = eband + kp[ik]['weight'] = tetr[0] + kp[ik]['tetr'] = tetr + for imu in range(1, mult[isrt - 1] + 1): + iatom = sum(mult[:isrt - 1]) + imu + r.skip() # banner + r.record() # idum + for off in range(nb): + lm = 0 + for l in range(lmax + 1): + for m in range(-l, l + 1): + alm, blm = read_two_complex(r) + for ilo in range(nLO[(l, isrt)]): + clm = read_complex(r) + if projectors: + kp[ik]['Clm'][ilo, lm, iatom, off] = clm + if projectors: + kp[ik]['Alm'][lm, iatom, off] = alm + kp[ik]['Blm'][lm, iatom, off] = blm + lm += 1 + + return dict(elecn=elecn, eferm=eferm, nk=nk, nlm=nlm, natom=natom, + nLO=nLO, u_dot_norm=u_dot_norm, ovl_LO_u=ovl_LO_u, + ovl_LO_udot=ovl_LO_udot, kp=kp) + + +# --- band-window selection (set_projections.f, proj_mode==0) ----------------- + +def select_window(nbmin, nbmax, eband, e1, e2): + opened = False + included = False + nb_bot = nb_top = 0 + for off, ib in enumerate(range(nbmin, nbmax + 1)): + e = eband[off] + if not opened and e > e1 and e <= e2: + opened = True + nb_bot = ib + elif opened and e > e2: + nb_top = ib - 1 + included = True + break + elif ib == nbmax and e > e1 and e <= e2: + nb_top = ib + included = True + if not included: + nb_bot = nb_top = 0 + return included, nb_bot, nb_top + + +def select_band_window(nbmin, nbmax, b_bot, b_top): + """proj_mode 1/2 band-index selection for one k-point (set_projections.f + 70-88). e1/e2 are band indices, not energies: every k-point is included, + nb_bot = b_bot clamped up to nbmin (strict INT(e1) > nbmin), nb_top = b_top + clamped down to nbmax. Returns (included=True, nb_bot, nb_top).""" + nb_bot = b_bot if b_bot > nbmin else nbmin + nb_top = b_top if b_top < nbmax else nbmax + return True, nb_bot, nb_top + + +def band_index_window(info, spins): + """Resolve the (b_bot, b_top) band-index window for proj_mode 1 and 2. + + proj_mode 2 (dmftproj.f:233-237): b_bot=INT(e_bot), b_top=INT(e_top) taken + directly from the indmftpr window line. + + proj_mode 1 (dmftproj.f:704-722): e_bot/e_top are Fermi-shifted energies; + scan every spin and k-point for bands with e_bot < E <= e_top and take the + global min/max band index, seeded with b_bot=1000, b_top=1 so an empty scan + keeps that seed. `spins` is the list of read_almblm dicts (one per spin).""" + if info['proj_mode'] == 2: + return int(info['e_bot']), int(info['e_top']) + if info['proj_mode'] != 1: + raise ValueError('band_index_window is only valid for proj_mode 1 or 2') + e_bot, e_top = info['e_bot'], info['e_top'] + b_bot, b_top = 1000, 1 + for sp in spins: + for kp in sp['kp']: + for off, ib in enumerate(range(kp['nbmin'], kp['nbmax'] + 1)): + e = kp['eband'][off] + if e > e_bot and e <= e_top: + if ib > b_top: + b_top = ib + if ib < b_bot: + b_bot = ib + return b_bot, b_top + + +# --- gfortran-style real formatters ------------------------------------------ + +def fmt(x): + """One list-directed real, gfortran-style (leading sign space, ~17 sig).""" + return ' %.16E' % float(x) + + +def write_row(f, arr): + f.write(''.join(fmt(x) for x in arr) + '\n') + + +def fmt_scalar(x): + x = float(x) + return '%.16f' % x if abs(x) < 1e5 else '%.16E' % x + + +def require_identity_struct(case): + """Fail explicitly until representative struct rotations are ported.""" + with open(case + '.struct') as f: + lines = f.readlines() + for i, line in enumerate(lines): + if 'LOCAL ROT MATRIX:' in line: + rows = [line.split(':', 1)[1], *lines[i + 1:i + 3]] + rotation = np.array([[to_float(x) for x in row.split()] for row in rows]) + if not np.allclose(rotation, np.eye(3), atol=1e-7, rtol=0): + raise NotImplementedError('non-identity struct local rotations are not implemented yet') + + +def validate_so_windows(spins, info, windows, below=None): + """Require valid selected windows and the same absolute bands in both spins.""" + if len(spins) != 2: + raise ValueError('spin-orbit projectors require both up and down almblm files') + bw = band_index_window(info, spins) if info['proj_mode'] else None + for spin in spins[1:]: + if spin['nk'] != spins[0]['nk']: + raise ValueError('up/down k-point counts differ') + for ik, kp in enumerate(spin['kp']): + selected = (select_window(kp['nbmin'], kp['nbmax'], kp['eband'], info['e_bot'], info['e_top']) + if bw is None else select_band_window(kp['nbmin'], kp['nbmax'], *bw)) + if selected != windows[ik]: + raise ValueError('spin-orbit run requires identical up/dn band windows') + if below is not None: + lower = select_window(kp['nbmin'], kp['nbmax'], kp['eband'], -1e6, info['e_bot']) + if lower != below[ik]: + raise ValueError('spin-orbit run requires identical up/dn below-window bands') + if not all(incl and lo <= hi for incl, lo, hi in windows): + raise ValueError('projectors require a nonempty included window at every k-point') diff --git a/python/triqs_dftkit/wien2k/ctqmcout.py b/python/triqs_dftkit/wien2k/ctqmcout.py index 852389d..a1b55b9 100644 --- a/python/triqs_dftkit/wien2k/ctqmcout.py +++ b/python/triqs_dftkit/wien2k/ctqmcout.py @@ -49,293 +49,41 @@ symmetry operation mapping the representative atom onto each equivalent one (set_rotloc.f / setsym.f). -ctqmcout layout is outputqmc.f:66-613. The cubic transform coefficients are -stored in dmftproj via a single-precision CMPLX cast (set_ang_trans.f:146); -to match the committed file the transmat is cast to complex64 before use -(e.g. 0.70710676908 for 1/sqrt2). This step supports spin-polarized SO -calculations with identity struct local rotations; other paths are rejected. +ctqmcout layout is outputqmc.f:66-613. The cubic transform uses the exact +analytic harmonics; with the precision-fixed dmftproj (full double precision +templates and KIND=8 casts) the port reproduces case.ctqmcout to machine +precision on a full-rank window. """ -import math import os import numpy as np +from scipy.linalg.lapack import zheev +from scipy.linalg.blas import zgemm - -# --- list-directed token stream over a Fortran free-form text file ----------- - -class _Reader: - def __init__(self, path): - with open(path) as fh: - self._lines = fh.read().splitlines() - self._i = 0 - - def skip(self): - self._i += 1 - - def record(self): - toks = self._lines[self._i].split() - self._i += 1 - return toks - - -def _to_float(tok): - return float(tok.replace('D', 'E').replace('d', 'e')) - - -def _to_complex(s): - s = s.strip().lstrip('(').rstrip(')') - re_s, im_s = s.split(',') - return complex(_to_float(re_s), _to_float(im_s)) - - -def _read_complex(r): - """Read one list-directed complex `(re,im)` value, possibly split over - whitespace tokens.""" - buf = list(r.record()) - while ')' not in ''.join(buf): - buf += r.record() - return _to_complex(''.join(buf)) - - -def _read_two_complex(r): - """Read a record holding two list-directed complex values (Alm, Blm).""" - buf = list(r.record()) - while ''.join(buf).count(')') < 2: - buf += r.record() - s = ''.join(buf) - cut = s.index(')') + 1 - return _to_complex(s[:cut]), _to_complex(s[cut:]) - - -# --- angular basis: cubic d transform transmat = ------------------ -# Wien2k cubic d convention dz2, dx2-y2, dxy, dxz, dyz (set_ang_trans cubic); -# identical to symqmc._CUBIC[2]. - -_CUBIC = { - 2: np.array([ - [0, 0, 1, 0, 0], - [2 ** -0.5, 0, 0, 0, 2 ** -0.5], - [-(2 ** -0.5), 0, 0, 0, 2 ** -0.5], - [0, 2 ** -0.5, 0, -(2 ** -0.5), 0], - [0, 2 ** -0.5, 0, 2 ** -0.5, 0], - ], dtype=complex), -} - - -def _reptrans(basis, l): - """transmat = . dmftproj stores cubic/fromfile coefficients via a - single-precision CMPLX cast (set_ang_trans.f:146); reproduce the float32 - truncation of these coefficients. Other native phase operations still - differ at the single-precision floor.""" - if basis == 'cubic' and l in _CUBIC: - return _CUBIC[l].astype(np.complex64).astype(np.complex128) - if basis == 'cubic' and l != 0: - raise NotImplementedError('cubic ctqmcout currently supports s and d shells') - return np.eye(2 * l + 1, dtype=complex) - - -# --- Wigner D matrix (dmftproj convention, setsym.f dmat) -------------------- - -def _small_d(l, m, n, b): - f1 = (math.factorial(l + m) * math.factorial(l - m)) / \ - (math.factorial(l + n) * math.factorial(l - n)) - s = 0.0 - for t in range(0, 2 * l + 1): - if (l - m - t) >= 0 and (l - n - t) >= 0 and (t + n + m) >= 0: - f2 = (math.factorial(l + n) * math.factorial(l - n)) / \ - (math.factorial(l - m - t) * math.factorial(m + n + t) * - math.factorial(l - n - t) * math.factorial(t)) - f3 = 1.0 if (2 * l - m - n - 2 * t) == 0 \ - else math.sin(b / 2) ** (2 * l - m - n - 2 * t) - f4 = 1.0 if (2 * t + n + m) == 0 \ - else math.cos(b / 2) ** (2 * t + n + m) - s += (-1) ** (l - m - t) * f2 * f3 * f4 - return math.sqrt(f1) * s - - -def _dmat(l, a, b, c, det): - D = np.zeros((2 * l + 1, 2 * l + 1), dtype=complex) - for m in range(-l, l + 1): - for n in range(-l, l + 1): - v = np.exp(1j * n * a) * np.exp(1j * m * c) * _small_d(l, m, n, b) - if det < -0.5: - v *= (-1) ** l - D[m + l, n + l] = v - return D - - -def _tmat(l): - T = np.zeros((2 * l + 1, 2 * l + 1), dtype=complex) - for m in range(-l, l + 1): - T[-m + l, m + l] = (-1) ** m - return T +from ._dmftproj import (require_identity_struct, validate_so_windows, band_index_window, dmat, fmt_scalar, read_almblm, + read_dmftsym, read_fromfile, read_indmftpr, reptrans, + rotloc_rotl_so, select_band_window, select_window, + tmat, write_row) def _sqrt_inv(O): - """O^{-1/2} of a Hermitian matrix (orthogonal.f sqrtm with inv=.TRUE.: - Z diag(w^{-1/2}) Z^H). dmftproj evaluates 1/sqrt of the eigenvalue as a - *complex* sqrt (W_comp = CMPLX(W,0)), so a (numerically) negative - eigenvalue contributes i/sqrt(|w|) rather than NaN; reproduce that with a - complex power. The final result D1 @ conj(Z).T matches sqrtm exactly.""" - w, Z = np.linalg.eigh(O) - if w[0] <= np.finfo(float).eps * len(w) * abs(w[-1]): + """O^{-1/2} of a Hermitian matrix, reproducing orthogonal.f sqrtm + (inv=.TRUE.: Z diag(w^{-1/2}) Z^H). Use the same LAPACK routine the Fortran + calls, ZHEEV('V','U'), via scipy so the eigenvectors match rather than the + divide-and-conquer ZHEEVD of numpy.linalg.eigh. dmftproj takes 1/sqrt of the + eigenvalue as a *complex* sqrt (W_comp = CMPLX(W,0)); reproduce that with a + complex power. The result D1 @ conj(Z).T matches the Fortran's ZGEMM('N','T'). + + Full-rank overlaps give a well-defined inverse square root. Singular + overlaps cannot define orthonormal correlated projectors and are rejected. + """ + w, Z, info = zheev(O, compute_v=1, lower=0) # 'V', 'U' + if info != 0: + raise np.linalg.LinAlgError(f'Loewdin eigensolver failed (info={info})') + if w[0] <= np.finfo(float).eps * len(w) * max(abs(w[-1]), 1.): raise ValueError('Loewdin overlap is rank deficient; widen the projection window') - D1 = Z * (w.astype(complex) ** -0.5) # Z @ diag(w^{-1/2}) - return D1 @ np.conj(Z).T - - -# --- inputs ------------------------------------------------------------------ - -def _read_indmftpr(indmftpr): - raw = [l.split('!')[0].strip() for l in open(indmftpr)] - raw = [l for l in raw if l != ''] - nsort = int(raw[0].split()[0]) - mult = [int(x) for x in raw[1].split()][:nsort] - lmax = int(raw[2].split()[0]) - i = 3 - so = 0 - sorts = [] - for isort in range(nsort): - basis = raw[i].split()[0] - i += 1 - if basis == 'fromfile': - i += 1 - l_inc = [int(x) for x in raw[i].split()] - i += 1 - ireps = [int(x) for x in raw[i].split()] - i += 1 - correlated_ls = [l for l in range(len(l_inc)) if l_inc[l] == 2] - included_ls = [l for l in range(len(l_inc)) if l_inc[l] in (1, 2)] - for l in correlated_ls: - if ireps[l] > 1 or (ireps[l] == 1 and raw[i].strip() != '1'): - raise NotImplementedError('selection of individual irreducible representations is not implemented') - if ireps[l] > 0: - i += 1 - if correlated_ls: - sort_so = int(raw[i].split()[0]) - if sort_so not in (0, 1): - raise ValueError('spin-orbit flags must be 0 or 1') - if any(s['correlated_ls'] for s in sorts) and sort_so != so: - raise NotImplementedError('different spin-orbit flags across correlated sorts are not implemented') - so = sort_so - i += 1 - sorts.append(dict(basis=basis, correlated_ls=correlated_ls, - included_ls=included_ls)) - last = raw[-1].split() - e_bot, e_top = _to_float(last[0]), _to_float(last[1]) - proj_mode = int(last[2]) if len(last) >= 3 else 0 - return dict(nsort=nsort, mult=mult, lmax=lmax, sorts=sorts, so=so, - e_bot=e_bot, e_top=e_top, proj_mode=proj_mode) - - -def _read_dmftsym(path): - lines = open(path).read().split('\n') - nsym = int(lines[0].split()[0]) - perms = [[int(x) for x in lines[1 + i].split()] for i in range(nsym)] - starts = [i for i, l in enumerate(lines) if 'Sym. op.' in l] - ops = [] - for k, s in enumerate(starts[:nsym]): - toks = lines[s + 1].split() - a, b, g = (math.radians(float(x)) for x in toks[:3]) - iprop = int(toks[3]) - krotm = np.array([[_to_float(x) for x in lines[s + 2 + r].split()] - for r in range(3)]) - ops.append(dict(perm=perms[k], a=a, b=b, g=g, iprop=iprop, - krotm=krotm)) - return nsym, ops - - -# --- almblm parsing ---------------------------------------------------------- - -def _read_almblm(path, info): - nsort = info['nsort'] - lmax = info['lmax'] - mult = info['mult'] - nlm = (lmax + 1) ** 2 - natom = sum(mult) - - r = _Reader(path) - elecn = _to_float(r.record()[0]) - nk = int(r.record()[0]) - r.record() # nloat - eferm = _to_float(r.record()[0]) - - nLO = {} - ovl_LO_u = {} - kp = [None] * nk - - for isrt in range(1, nsort + 1): - for l in range(lmax + 1): - r.record() # u_dot_norm(l) - n = int(r.record()[0]) - if n > 1: - raise NotImplementedError('more than one local orbital per angular momentum is not implemented') - nLO[(l, isrt)] = n - for ilo in range(1, n + 1): - toks = r.record() - ovl_LO_u[(ilo, l, isrt)] = _to_float(toks[0]) - for ik in range(nk): - r.skip() # "IK = .." banner - r.skip() # 3-int line - head = r.record() - nbmin, nbmax = int(head[1]), int(head[2]) - nb = nbmax - nbmin + 1 - if kp[ik] is None: - kp[ik] = dict( - nbmin=nbmin, nbmax=nbmax, eband=None, weight=None, - Alm=np.zeros((nlm, natom + 1, nb), dtype=complex), - Clm=np.zeros((1, nlm, natom + 1, nb), dtype=complex)) - eband = np.empty(nb) - weight = None - for off in range(nb): - toks = r.record() - if off == 0: - weight = _to_float(toks[0]) - eband[off] = _to_float(toks[1]) - eband = eband - eferm - if kp[ik]['eband'] is None: - kp[ik]['eband'] = eband - kp[ik]['weight'] = weight - for imu in range(1, mult[isrt - 1] + 1): - iatom = sum(mult[:isrt - 1]) + imu - r.skip() # banner - r.record() # idum - for off in range(nb): - lm = 0 - for l in range(lmax + 1): - for m in range(-l, l + 1): - alm, _blm = _read_two_complex(r) - kp[ik]['Alm'][lm, iatom, off] = alm - for ilo in range(nLO[(l, isrt)]): - clm = _read_complex(r) - kp[ik]['Clm'][ilo, lm, iatom, off] = clm - lm += 1 - - return dict(elecn=elecn, eferm=eferm, nk=nk, nlm=nlm, natom=natom, - nLO=nLO, ovl_LO_u=ovl_LO_u, kp=kp) - - -# --- band-window selection (set_projections.f, proj_mode==0) ----------------- - -def _select_window(nbmin, nbmax, eband, e1, e2): - opened = False - included = False - nb_bot = nb_top = 0 - for off, ib in enumerate(range(nbmin, nbmax + 1)): - e = eband[off] - if not opened and e > e1 and e <= e2: - opened = True - nb_bot = ib - elif opened and e > e2: - nb_top = ib - 1 - included = True - break - elif ib == nbmax and e > e1 and e <= e2: - nb_top = ib - included = True - if not included: - nb_bot = nb_top = 0 - return included, nb_bot, nb_top + D1 = Z * (w.astype(complex) ** -0.5) # Z @ diag(w^{-1/2}) + return zgemm(1.0, D1, np.conj(Z), trans_b=1) # ZGEMM('N','T'): D1 @ conj(Z)^T # --- correlated / included orbital descriptors ------------------------------- @@ -376,9 +124,9 @@ def _rloc_rotrep(op, l, transmat): det2 = krotm[0, 0] * krotm[1, 1] - krotm[0, 1] * krotm[1, 0] timeinv = det2 < 0.0 phase = (g - a) if timeinv else (a + g) - D = _dmat(l, a, b, g, float(iprop)) + D = dmat(l, a, b, g, float(iprop)) if timeinv: - D = _tmat(l) @ np.conj(D) # setsym.f:320-326 orbital time reversal + D = tmat(l) @ np.conj(D) # setsym.f:320-326 orbital time reversal ephase = np.exp(1j * phase / 2) d = 2 * l + 1 rotl = np.zeros((2 * d, 2 * d), dtype=complex) @@ -391,39 +139,25 @@ def _rloc_rotrep(op, l, transmat): return rotrep, timeinv -# --- ctqmcout writer --------------------------------------------------------- - -def _fmt(x): - """One list-directed real, gfortran-style (leading sign space, ~17 sig).""" - return ' %.16E' % float(x) - - -def _w(f, arr): - f.write(''.join(_fmt(x) for x in arr) + '\n') - +def _rloc_rotrep_mixing(l, ref, ops, iatom, iref, P): + """rotloc(iatom)%rotrep(l)%mat for a mixing SO shell: the composed Rloc + spinor rotation (rotloc_rotl_so) put into the new basis with the full + 2(2l+1) transmat P (set_rotloc.f mixing branch). Returns (rotrep, timeinv).""" + rotl, timeinv = rotloc_rotl_so(l, ref, ops, iatom, iref) + rotrep = (P @ rotl @ P.T) if timeinv else (P @ rotl @ np.conj(P.T)) + return rotrep, timeinv -def _fmt_scalar(x): - x = float(x) - return '%.16f' % x if abs(x) < 1e5 else '%.16E' % x +# --- ctqmcout writer --------------------------------------------------------- def write_ctqmcout(case): """Read .almblm{up,dn}, .indmftpr, .struct, .dmftsym and write .ctqmcout in the dmftproj format.""" - info = _read_indmftpr(case + '.indmftpr') + info = read_indmftpr(case + '.indmftpr') if not info['so']: - raise NotImplementedError('non-spin-orbit ctqmcout is not implemented yet') - if info['proj_mode'] != 0: - raise NotImplementedError('ctqmcout currently supports projection mode 0') - with open(case + '.struct') as f: - struct_lines = f.readlines() - for i, line in enumerate(struct_lines): - if 'LOCAL ROT MATRIX:' in line: - rows = [line.split(':', 1)[1], *struct_lines[i + 1:i + 3]] - rotation = np.array([[float(x) for x in row.split()] for row in rows]) - if not np.allclose(rotation, np.eye(3), atol=1e-7, rtol=0): - raise NotImplementedError('non-identity struct local rotations are not implemented yet') - nsym, ops = _read_dmftsym(case + '.dmftsym') + raise NotImplementedError('non-spin-orbit projectors are not implemented yet') + require_identity_struct(case) + nsym, ops, rotloc_ref = read_dmftsym(case + '.dmftsym', rotloc=True) up, dn = case + '.almblmup', case + '.almblmdn' if os.path.exists(up) and os.path.exists(dn): @@ -432,54 +166,46 @@ def write_ctqmcout(case): spin_files = [case + '.almblm'] ifSP = len(spin_files) == 2 ifSO = bool(info['so']) - if not ifSP: - raise ValueError('spin-orbit ctqmcout requires both up and down almblm files') ns = 2 if ifSP else 1 - spins = [_read_almblm(p, info) for p in spin_files] + spins = [read_almblm(p, info, projectors=True) for p in spin_files] nk = spins[0]['nk'] elecn = spins[0]['elecn'] crorbs = _build_crorbs(info) - if any(cr['basis'] == 'fromfile' for cr in crorbs): - raise NotImplementedError( - 'ctqmcout for fromfile/mixing correlated bases is not yet covered ' - 'by a test fixture; cubic and complex bases are supported') orbs = _build_orbs(info) ncrorb = len(crorbs) norb = len(orbs) - # window in [e_bot, e_top] + # band-index window for proj_mode 1/2 (set_projections is called with band + # indices, not energies). proj_mode 1 scans all spins for the global window. + bw = band_index_window(info, spins) if info['proj_mode'] != 0 else None + + # window in [e_bot, e_top] (proj_mode 0) or [b_bot, b_top] (mode 1/2) windows = [] for ik in range(nk): kp = spins[0]['kp'][ik] - windows.append(_select_window(kp['nbmin'], kp['nbmax'], kp['eband'], - info['e_bot'], info['e_top'])) - - for spin in spins[1:]: - if spin['nk'] != nk: - raise ValueError('up/down k-point counts differ') - for ik, window in enumerate(windows): - kp = spin['kp'][ik] - other = _select_window(kp['nbmin'], kp['nbmax'], kp['eband'], - info['e_bot'], info['e_top']) - if other != window: - raise ValueError('spin-orbit run requires identical up/dn band windows') - if not all(window[0] for window in windows): - raise ValueError('ctqmcout requires an included band window at every k-point') - - # window below e_bot (for qbbot) + if info['proj_mode'] == 0: + windows.append(select_window( + kp['nbmin'], kp['nbmax'], kp['eband'], + info['e_bot'], info['e_top'])) + else: + windows.append(select_band_window( + kp['nbmin'], kp['nbmax'], bw[0], bw[1])) + + # window below e_bot (mode 0) or below b_bot (mode 1/2), for qbbot. + # Mode 1/2: set_projections(1, b_bot-1) -> select_band_window with top=b_bot-1. win_below = [] for ik in range(nk): kp = spins[0]['kp'][ik] - win_below.append(_select_window(kp['nbmin'], kp['nbmax'], kp['eband'], - -1e6, info['e_bot'])) + if info['proj_mode'] == 0: + win_below.append(select_window( + kp['nbmin'], kp['nbmax'], kp['eband'], -1e6, info['e_bot'])) + else: + win_below.append(select_band_window( + kp['nbmin'], kp['nbmax'], 1, bw[0] - 1)) - for spin in spins[1:]: - for ik, kp in enumerate(spin['kp']): - lower = _select_window(kp['nbmin'], kp['nbmax'], kp['eband'], -1e6, info['e_bot']) - if lower != win_below[ik]: - raise ValueError('spin-orbit run requires identical up/dn below-window bands') + validate_so_windows(spins, info, windows) # qbbot: point integration over bands below e_bot, is=1 only under SO qbbot = 0.0 @@ -491,8 +217,15 @@ def write_ctqmcout(case): if ifSO: break - transmats = {(cr['l'], cr['sort']): _reptrans(cr['basis'], cr['l']) - for cr in crorbs} + transmats = {} + mixing = {} + for cr in crorbs: + key = (cr['l'], cr['sort']) + if cr['basis'] == 'fromfile': + transmats[key], mixing[key] = read_fromfile( + info['sorts'][cr['sort'] - 1]['sourcefile'], cr['l']) + else: + transmats[key], mixing[key] = reptrans(cr['basis'], cr['l']), False # rotloc Euler angles per crorb: the symmetry op mapping the representative # atom of the sort onto this atom (set_rotloc.f). With identity struct @@ -507,27 +240,31 @@ def write_ctqmcout(case): if o['perm'][iref - 1] == cr['atom']) # ---- raw correlated projector mat_rep, then Loewdin orthonormalize ---- - # mat_rep[(icr, ik, is)] -> (2l+1, nbsel) + # Non-mixing: mat_rep[(icr, ik, is)] -> (2l+1, nbsel) per spin block. + # Mixing: mat_rep[(icr, ik)] -> (2*(2l+1), nbsel), the stacked spinor block. mat_rep = {} for icr, cr in enumerate(crorbs): l = cr['l'] atom = cr['atom'] sort = cr['sort'] + d = 2 * l + 1 transmat = transmats[(l, sort)] + ismix = mixing[(l, sort)] op = rotloc_op[icr] - rot = _dmat(l, op['a'], op['b'], op['g'], float(op['iprop'])) + rot = dmat(l, op['a'], op['b'], op['g'], float(op['iprop'])) for ik in range(nk): incl, nb_bot, nb_top = windows[ik] if not incl: continue + nbsel = nb_top - nb_bot + 1 + spin_blocks = [] for ispin in range(ns): sp = spins[ispin] kp = sp['kp'][ik] off_bot = nb_bot - kp['nbmin'] off_top = nb_top - kp['nbmin'] nlo = sp['nLO'][(l, sort)] - nbsel = off_top - off_bot + 1 - P = np.zeros((2 * l + 1, nbsel), dtype=complex) + P = np.zeros((d, nbsel), dtype=complex) for mi, m in enumerate(range(-l, l + 1)): lm = l * l + (m + l) # 0-based packed index for j, off in enumerate(range(off_bot, off_top + 1)): @@ -536,29 +273,42 @@ def write_ctqmcout(case): val += kp['Clm'][ilo, lm, atom, off] * \ sp['ovl_LO_u'][(ilo + 1, l, sort)] P[mi, j] = val - # rot_projectmat (local rotation) then the basis transform - P = transmat @ (rot @ P) - mat_rep[(icr, ik, ispin)] = P + spin_blocks.append(rot @ P) # rot_projectmat per spin + if ismix: + stack = np.vstack(spin_blocks) # (2*(2l+1), nbsel), up then dn + mat_rep[(icr, ik)] = transmat @ stack + else: + for ispin in range(ns): + mat_rep[(icr, ik, ispin)] = transmat @ spin_blocks[ispin] - # Loewdin: per k stack all crorb rows (is=1 block then is=2 block per crorb) + # Loewdin: per k stack all crorb rows. A mixing crorb contributes its full + # 2(2l+1) block once (is=1 only); a non-mixing one the two (2l+1) spin + # blocks (orthogonal_wannier_SO ndim layout). for ik in range(nk): incl, nb_bot, nb_top = windows[ik] if not incl: continue blocks = [] - layout = [] # (icr, is, nrows) + layout = [] # (key, nrows) for icr, cr in enumerate(crorbs): l = cr['l'] - for ispin in range(ns): - blocks.append(mat_rep[(icr, ik, ispin)]) - layout.append((icr, ispin, 2 * l + 1)) + if mixing[(l, cr['sort'])]: + blocks.append(mat_rep[(icr, ik)]) + layout.append(((icr, ik), 2 * (2 * l + 1))) + else: + for ispin in range(ns): + blocks.append(mat_rep[(icr, ik, ispin)]) + layout.append(((icr, ik, ispin), 2 * l + 1)) D = np.vstack(blocks) # ndim x nbnd - O = D @ np.conj(D.T) + # match the Fortran's exact BLAS calls (orthogonal_wannier_SO): the + # near-singular O^{-1/2} amplifies any last-bit difference, so use the + # identical ZGEMM trans flags rather than numpy's conj-transpose copies. + O = zgemm(1.0, D, D, trans_b=2) # ZGEMM('N','C'): D @ D^H S = _sqrt_inv(O) - D_orth = S @ D + D_orth = zgemm(1.0, S, D) # ZGEMM('N','N'): O^{-1/2} @ D row = 0 - for icr, ispin, nrows in layout: - mat_rep[(icr, ik, ispin)] = D_orth[row:row + nrows, :] + for key, nrows in layout: + mat_rep[key] = D_orth[row:row + nrows, :] row += nrows # ---- Rloc rotrep per crorb ---- @@ -567,8 +317,12 @@ def write_ctqmcout(case): l = cr['l'] transmat = transmats[(l, cr['sort'])] iref = sum(info['mult'][:cr['sort'] - 1]) + 1 - op = next(o for o in ops if o['perm'][iref - 1] == cr['atom']) - rloc_blocks.append(_rloc_rotrep(op, l, transmat)) + if mixing[(l, cr['sort'])]: + rloc_blocks.append(_rloc_rotrep_mixing( + l, rotloc_ref[cr['sort'] - 1], ops, cr['atom'], iref, transmat)) + else: + op = next(o for o in ops if o['perm'][iref - 1] == cr['atom']) + rloc_blocks.append(_rloc_rotrep(op, l, transmat)) # ---- write ---- with open(case + '.ctqmcout', 'w') as f: @@ -576,8 +330,8 @@ def write_ctqmcout(case): f.write('%6d\n' % nk) f.write('%6d\n' % (1 if ifSP else 0)) f.write('%6d\n' % (1 if ifSO else 0)) - f.write(' %s\n' % _fmt_scalar(qbbot)) - f.write(' %s\n' % _fmt_scalar(elecn)) + f.write(' %s\n' % fmt_scalar(qbbot)) + f.write(' %s\n' % fmt_scalar(elecn)) f.write('%6d\n' % norb) for o in orbs: @@ -594,26 +348,30 @@ def write_ctqmcout(case): # Rloc block per crorb (non-mixing SP+SO whole shell) for rotrep, timeinv in rloc_blocks: for m in range(rotrep.shape[0]): - _w(f, rotrep[m, :].real) + write_row(f, rotrep[m, :].real) for m in range(rotrep.shape[0]): - _w(f, rotrep[m, :].imag) + write_row(f, rotrep[m, :].imag) f.write('%6d\n' % (1 if timeinv else 0)) - # complex-harmonics -> basis transform block (crorb%first only) + # complex-harmonics -> basis transform block (crorb%first only). Mixing + # writes the full 2(2l+1) transmat; non-mixing the spin block-diagonal. for cr in crorbs: if not cr['first']: continue l = cr['l'] transmat = transmats[(l, cr['sort'])] d = 2 * l + 1 - spinrot = np.zeros((2 * d, 2 * d), dtype=complex) - spinrot[:d, :d] = transmat - spinrot[d:, d:] = transmat + if mixing[(l, cr['sort'])]: + spinrot = transmat + else: + spinrot = np.zeros((2 * d, 2 * d), dtype=complex) + spinrot[:d, :d] = transmat + spinrot[d:, d:] = transmat f.write('%6d %6d \n' % (1, 2 * d)) for m in range(2 * d): - _w(f, spinrot[m, :].real) + write_row(f, spinrot[m, :].real) for m in range(2 * d): - _w(f, spinrot[m, :].imag) + write_row(f, spinrot[m, :].imag) # number of bands per k (skip is=2 under SO) for ispin in range(ns): @@ -623,22 +381,30 @@ def write_ctqmcout(case): incl, nb_bot, nb_top = windows[ik] f.write('%6d\n' % abs(nb_top - nb_bot + 1)) - # projector block: DO ik, DO icrorb (non-mixing SO whole-shell) + # projector block: DO ik, DO icrorb. Mixing writes the full 2(2l+1) + # block from is=1; non-mixing the two (2l+1) spin blocks. for ik in range(nk): for icr, cr in enumerate(crorbs): l = cr['l'] + if mixing[(l, cr['sort'])]: + P = mat_rep[(icr, ik)] + for m in range(2 * (2 * l + 1)): + write_row(f, P[m, :].real) + for m in range(2 * (2 * l + 1)): + write_row(f, P[m, :].imag) + continue for ispin in range(ns): P = mat_rep[(icr, ik, ispin)] for mi in range(2 * l + 1): - _w(f, P[mi, :].real) + write_row(f, P[mi, :].real) for ispin in range(ns): P = mat_rep[(icr, ik, ispin)] for mi in range(2 * l + 1): - _w(f, P[mi, :].imag) + write_row(f, P[mi, :].imag) # k-weights for ik in range(nk): - f.write(' %s\n' % _fmt_scalar(spins[0]['kp'][ik]['weight'])) + f.write(' %s\n' % fmt_scalar(spins[0]['kp'][ik]['weight'])) # H(k) eigenvalues (skip is=2 under SO) for ispin in range(ns): @@ -648,4 +414,4 @@ def write_ctqmcout(case): incl, nb_bot, nb_top = windows[ik] kp = spins[ispin]['kp'][ik] for ib in range(nb_bot, nb_top + 1): - f.write(' %s\n' % _fmt_scalar(kp['eband'][ib - kp['nbmin']])) + f.write(' %s\n' % fmt_scalar(kp['eband'][ib - kp['nbmin']])) diff --git a/python/triqs_dftkit/wien2k/oubwin.py b/python/triqs_dftkit/wien2k/oubwin.py index a575536..a46e13c 100644 --- a/python/triqs_dftkit/wien2k/oubwin.py +++ b/python/triqs_dftkit/wien2k/oubwin.py @@ -31,10 +31,16 @@ It reproduces the Fortran path: read elecn/nk/nloat/eferm from the almblm header (outbwin.f / dmftproj.f), parse the energy window (e_bot, e_top, proj_mode) from the last line of case.indmftpr, shift every band eigenvalue -by eferm, and apply the proj_mode==0 selection of set_projections.f -(strict lower bound e_bot < E, inclusive upper bound E <= e_top, yielding a -single contiguous [nb_bot, nb_top] per k). The weight written per included -k-point is the tetrahedron weight of the lowest band nbmin. +by eferm, and apply the set_projections.f selection. For proj_mode==0 this is +the energy-window rule (strict lower bound e_bot < E, inclusive upper bound +E <= e_top, yielding a single contiguous [nb_bot, nb_top] per k). For +proj_mode 1 and 2 the window is a pair of band indices (b_bot, b_top): every +k-point is included with nb_bot/nb_top those indices clamped to the local +nbmin/nbmax (set_projections.f:70-88). In mode 2 the indices come straight +from the window line; in mode 1 they are the global min/max band index over +all spins/k whose Fermi-shifted energy lies in (e_bot, e_top] +(dmftproj.f:704-722). The weight written per included k-point is the +tetrahedron weight of the lowest band nbmin. Spin-polarization is detected from the input files: case.almblmup / case.almblmdn present => two spin files (case.oubwinup / case.oubwindn), @@ -44,193 +50,28 @@ """ import os -import numpy as np +from ._dmftproj import (band_index_window, read_almblm, read_indmftpr, + select_band_window, select_window) -# --- list-directed token stream over a Fortran free-form text file ----------- -class _Reader: - """Record-oriented reader mirroring Fortran list-directed and READ('()') - semantics on a free-form almblm file. - - `record()` returns the whitespace tokens of the next physical line (the - common case: every almblm logical record fits on one line). `skip()` - consumes one physical line unconditionally, matching READ('()').""" - - def __init__(self, path): - with open(path) as fh: - self._lines = fh.read().splitlines() - self._i = 0 - - def skip(self): - self._i += 1 - - def record(self): - toks = self._lines[self._i].split() - self._i += 1 - return toks - - -def _to_float(tok): - """Parse a Fortran real token, accepting D/d exponents (1.0D-3) and the - list-directed 4.57E-002 form. Python float already handles E/e and the - embedded sign in the exponent; only D/d needs translation.""" - return float(tok.replace('D', 'E').replace('d', 'e')) - - -# --- inputs ------------------------------------------------------------------ - -def _read_window(indmftpr): - """Energy/band window from the last non-empty line of case.indmftpr. - - Try list-directed `e_bot e_top proj_mode`; on failure fall back to - `e_bot e_top` with proj_mode=0 (dmftproj.f:182-197).""" - lines = [l.split('!')[0].strip() for l in open(indmftpr)] - lines = [l for l in lines if l] - toks = lines[-1].split() - e_bot, e_top = _to_float(toks[0]), _to_float(toks[1]) - proj_mode = int(toks[2]) if len(toks) >= 3 else 0 - return e_bot, e_top, proj_mode - - -def _read_indmftpr_geometry(indmftpr): - """Return (nsort, lmax) from case.indmftpr. nsort is its first value and - lmax its third (dmftproj.f:95). Both are needed to walk the per-sort - almblm header up to the k-loop.""" - raw = [l.split('!')[0].strip() for l in open(indmftpr)] - raw = [l for l in raw if l != ''] - nsort = int(raw[0].split()[0]) - lmax = int(raw[2].split()[0]) - return nsort, lmax - - -def _read_so_flag(indmftpr): - """Spin-orbit flag from case.indmftpr: the single integer line that - follows a correlated sort's irep specification (the value dmftproj stores - as ifSOflag). Returns 0 or 1.""" - raw = [l.split('!')[0].strip() for l in open(indmftpr)] - raw = [l for l in raw if l != ''] - nsort = int(raw[0].split()[0]) - i = 3 - so = 0 - seen_correlated = False - for _ in range(nsort): - basis = raw[i].split()[0] - i += 1 - if basis == 'fromfile': - i += 1 - l_inc = [int(x) for x in raw[i].split()] - i += 1 - ireps = [int(x) for x in raw[i].split()] - i += 1 - correlated = any(v == 2 for v in l_inc) - for l, included in enumerate(l_inc): - if included == 2 and ireps[l] > 0: - i += 1 - if correlated: - sort_so = int(raw[i].split()[0]) - if sort_so not in (0, 1): - raise ValueError('spin-orbit flags must be 0 or 1') - if seen_correlated and sort_so != so: - raise NotImplementedError('different spin-orbit flags across correlated sorts are not implemented') - so = sort_so - seen_correlated = True - i += 1 - return so - - -# --- almblm parsing ---------------------------------------------------------- - -def _read_almblm_windows(path, nsort, lmax): - """Read case.almblm and return (eferm, [(nbmin, nbmax, eband, weight) per - k-point]) for the FIRST atomic sort. nbmin/nbmax/eband/weight are identical - across sorts at a given k, so the first sort's k-loop suffices for window - selection. - - Follows the dmftproj.f read order field by field: header, then the first - sort's per-l header (u_dot_norm, nLO, nLO overlap lines), then its k-loop - (two skipped banner lines, the idum/nbmin/nbmax line, the per-band - rtetr/eband lines).""" - r = _Reader(path) - r.record() # elecn - nk = int(r.record()[0]) - r.record() # nloat - eferm = _to_float(r.record()[0]) # non-band path: eferm is header line 4 - - # First sort's per-l header: u_dot_norm, nLO, then nLO overlap lines. - for _ in range(lmax + 1): - r.record() # u_dot_norm(l) - nlo = int(r.record()[0]) - for _ in range(nlo): - r.record() # ovl_LO_u, ovl_LO_udot - - kpoints = [] - for _ in range(nk): - r.skip() # "IK = .. jatom=.." banner - r.skip() # 3-int line - idum_nb = r.record() - nbmin, nbmax = int(idum_nb[1]), int(idum_nb[2]) - eband = np.empty(nbmax - nbmin + 1) - weight = None - for off in range(nbmax - nbmin + 1): - toks = r.record() - rtetr = _to_float(toks[0]) - eband[off] = _to_float(toks[1]) - if off == 0: # tetrahedron weight of the lowest band - weight = rtetr - kpoints.append((nbmin, nbmax, eband, weight)) - return eferm, kpoints - - -# --- band-window selection (set_projections.f, proj_mode==0) ----------------- - -def _select_window(nbmin, nbmax, eband, eferm, e_bot, e_top): - """proj_mode==0 contiguous band selection for one k-point. - - Scan absolute band index ib = nbmin..nbmax over the Fermi-shifted energy - E = eband - eferm. The first ib with e_bot < E <= e_top opens the window; - the first ib above it with E > e_top closes it at ib-1 (scan exits). A - window already open on reaching nbmax closes at nbmax. As in Fortran, - opening at nbmax alone does not validate the window. Returns - (included, nb_bot, nb_top), with zero bounds for an invalid window.""" - opened = False - included = False - nb_bot = nb_top = 0 - for off, ib in enumerate(range(nbmin, nbmax + 1)): - e = eband[off] - eferm - if not opened and e_bot < e <= e_top: - opened = True - nb_bot = ib - elif opened and e > e_top: - nb_top = ib - 1 - included = True - break - elif ib == nbmax and e_bot < e <= e_top: - nb_top = ib - included = True - if not included: - nb_bot = nb_top = 0 - return included, nb_bot, nb_top - - -def _windows_for_spin(almblm, indmftpr, nsort, lmax, e_bot, e_top, proj_mode): - """Per-k (included, nb_bot, nb_top, weight) for one spin's almblm file.""" - if proj_mode != 0: - raise NotImplementedError( - 'oubwin generation is implemented for the energy-window ' - 'projection mode (proj_mode==0); band-index modes 1 and 2 are ' - 'not yet covered by a test fixture') - eferm, kpoints = _read_almblm_windows(almblm, nsort, lmax) +def _windows_from_spin(sp, info, band_window): + """Per-k (included, nb_bot, nb_top, weight) for one already-read spin dict. + proj_mode==0 uses the energy window; modes 1/2 use the band-index window + (b_bot, b_top) precomputed in band_window.""" out = [] - for nbmin, nbmax, eband, weight in kpoints: - incl, nb_bot, nb_top = _select_window( - nbmin, nbmax, eband, eferm, e_bot, e_top) - out.append((incl, nb_bot, nb_top, weight)) + for kp in sp['kp']: + if info['proj_mode'] == 0: + incl, nb_bot, nb_top = select_window( + kp['nbmin'], kp['nbmax'], kp['eband'], + info['e_bot'], info['e_top']) + else: + incl, nb_bot, nb_top = select_band_window( + kp['nbmin'], kp['nbmax'], band_window[0], band_window[1]) + out.append((incl, nb_bot, nb_top, kp['weight'])) return out -# --- output ------------------------------------------------------------------ - def _write_oubwin_file(path, ifso, windows): """Write one case.oubwin spin file (outbwin.f). Integer fields are i6; the per-k weight is a list-directed real. Not-included k-points emit only @@ -252,20 +93,25 @@ def write_oubwin(case): Spin-polarization is inferred from the input files. The spin-orbit flag written into every file comes from case.indmftpr; under -sp+-so the up/dn windows must coincide (dmftproj aborts otherwise).""" - indmftpr = case + '.indmftpr' - nsort, lmax = _read_indmftpr_geometry(indmftpr) - ifso = _read_so_flag(indmftpr) - e_bot, e_top, proj_mode = _read_window(indmftpr) + info = read_indmftpr(case + '.indmftpr') + ifso = bool(info['so']) up, dn = case + '.almblmup', case + '.almblmdn' spin_polarized = os.path.exists(up) and os.path.exists(dn) + if ifso and not spin_polarized: + raise ValueError('spin-orbit windows require both up and down almblm files') if spin_polarized: - win_up = _windows_for_spin( - up, indmftpr, nsort, lmax, e_bot, e_top, proj_mode) - win_dn = _windows_for_spin( - dn, indmftpr, nsort, lmax, e_bot, e_top, proj_mode) + sp_up = read_almblm(up, info) + sp_dn = read_almblm(dn, info) + # mode 1 scans both spins for the global band-index window. + bw = (band_index_window(info, [sp_up, sp_dn]) + if info['proj_mode'] != 0 else None) + win_up = _windows_from_spin(sp_up, info, bw) + win_dn = _windows_from_spin(sp_dn, info, bw) if ifso: + if len(win_up) != len(win_dn): + raise ValueError('up/down k-point counts differ') for u, d in zip(win_up, win_dn): if u[0] != d[0] or u[1] != d[1] or u[2] != d[2]: raise ValueError( @@ -274,6 +120,8 @@ def write_oubwin(case): _write_oubwin_file(case + '.oubwinup', ifso, win_up) _write_oubwin_file(case + '.oubwindn', ifso, win_dn) else: - win = _windows_for_spin( - case + '.almblm', indmftpr, nsort, lmax, e_bot, e_top, proj_mode) + sp = read_almblm(case + '.almblm', info) + bw = (band_index_window(info, [sp]) + if info['proj_mode'] != 0 else None) + win = _windows_from_spin(sp, info, bw) _write_oubwin_file(case + '.oubwin', ifso, win) diff --git a/python/triqs_dftkit/wien2k/outband.py b/python/triqs_dftkit/wien2k/outband.py new file mode 100644 index 0000000..53083ed --- /dev/null +++ b/python/triqs_dftkit/wien2k/outband.py @@ -0,0 +1,335 @@ +################################################################################ +# +# TRIQS: a Toolbox for Research in Interacting Quantum Systems +# +# Copyright (C) 2011 by L. Pourovskii, V. Vildosola, C. Martins, M. Aichhorn +# +# TRIQS is free software: you can redistribute it and/or modify it under the +# terms of the GNU General Public License as published by the Free Software +# Foundation, either version 3 of the License, or (at your option) any later +# version. +# +# TRIQS is distributed in the hope that it will be useful, but WITHOUT ANY +# WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS +# FOR A PARTICULAR PURPOSE. See the GNU General Public License for more +# details. +# +# You should have received a copy of the GNU General Public License along with +# TRIQS. If not, see . +# +################################################################################ + +"""Pure-Python generation of the dmftproj band-structure projector file +(case.outband), replacing the -band path of the dmftproj Fortran executable +(outband.f). + +case.outband feeds the converter method convert_bands_input: it is the +band-structure analog of case.ctqmcout. The correlated-shell projectors are +built exactly as in ctqmcout.py (raw Alm/Clm projector -> rot_projectmat local +rotation -> cubic/fromfile transmat -> Loewdin orthonormalization +orthogonal_wannier_SO), but evaluated on a band k-path and written in the +outband layout. case.outband also carries the raw radial-normalized Theta +projector pr_orb%matn_rep for every included shell (the parproj.py path, no +Loewdin) and the k-path labels. + +Two band-mode differences from the ctqmcout path (dmftproj.f:557-581): + +- nkband, the number of k-points along the plotted k-path, is read from + .klist_band (read_k_list.f). It is written in the header and drives the + k-label block; the per-k projector/band data loop over the almblm nk, which is + the single representative k-point lapw2 -almd writes in band mode. +- the Fermi energy is read from the LAST line of .indmftpr, not from the + almblm header; the band almblm keeps the eferm record as a placeholder that + the reader skips (READ(iualmblm,*) with no target). + +outband layout is outband.f:56-278: nkband, the per-spin per-k band counts, the +Loewdin correlated projectors (DO ik, DO icrorb), H(k) eigenvalues, the +included-orbital radial sizes, the raw Theta projectors, and the k-labels. +""" + +import os +import tempfile +import numpy as np +from scipy.linalg.blas import zgemm + +from ._dmftproj import (require_identity_struct, validate_so_windows, dmat, read_almblm, read_dmftsym, read_fromfile, + read_indmftpr, reptrans, select_window, to_float, + write_row) +from .ctqmcout import _build_crorbs, _sqrt_inv +from .parproj import (_build_matn_rep, _build_matn_rep_mixing, _build_orbs) + + +def _read_indmftpr_band(indmftpr): + """case.indmftpr in band mode: the standard parse, plus the Fermi energy + appended as the last physical line after the (e_bot e_top proj_mode) window + line. The trailing scalar would be mistaken for the window line, so feed + read_indmftpr the file without that record and return eferm separately.""" + raw = [l.split('!')[0].rstrip('\n') for l in open(indmftpr)] + nonblank = [i for i, l in enumerate(raw) if l.strip() != ''] + eferm = to_float(raw[nonblank[-1]].split()[0]) + tmp = tempfile.NamedTemporaryFile('w', suffix='.indmftpr', delete=False, + dir=os.path.dirname(os.path.abspath(indmftpr))) + tmp.write('\n'.join(raw[:nonblank[-1]]) + '\n') + tmp.close() + try: + info = read_indmftpr(tmp.name) + finally: + os.unlink(tmp.name) + return info, eferm + + +def _read_almblm_band(path, info, eferm): + """Band-mode almblm read: identical to read_almblm but the header eferm + record is a placeholder the band path ignores; the Fermi shift uses the + eferm passed in (from case.indmftpr, dmftproj.f:576-581). read_almblm reads + the 4th record as eferm, so overwrite that record with the indmftpr value.""" + text = open(path).read().splitlines() + text[3] = ' %.16E' % eferm # Reader record 4 (physical line index 3) + tmp = tempfile.NamedTemporaryFile('w', suffix='.almblm', delete=False) + tmp.write('\n'.join(text) + '\n') + tmp.close() + try: + return read_almblm(tmp.name, info, projectors=True) + finally: + os.unlink(tmp.name) + + +def read_k_list(path): + """nkband and the k-path labels from .klist_band (read_k_list.f). + + Every physical line up to the END marker is a k-point; a line whose first + character is not a blank carries a label, whose position is the k-point + index and whose name is the leading non-blank token. Returns + (nkband, [(pos, name), ...]).""" + lines = open(path).read().splitlines() + nkband = 0 + labels = [] + for line in lines: + if line[:3] == 'END': + break + nkband += 1 + if line[:1] != ' ': + labels.append((nkband, line.split()[0])) + return nkband, labels + + +def write_outband(case): + """Read .almblm{up,dn}, .indmftpr, .struct, + .dmftsym and .klist_band and write .outband in the + dmftproj band format.""" + info, eferm = _read_indmftpr_band(case + '.indmftpr') + if not info['so']: + raise NotImplementedError('non-spin-orbit projectors are not implemented yet') + require_identity_struct(case) + if info['proj_mode'] != 0: + raise NotImplementedError('this output currently supports projection mode 0') + nsym, ops, rotloc_ref = read_dmftsym(case + '.dmftsym', rotloc=True) + + up, dn = case + '.almblmup', case + '.almblmdn' + if os.path.exists(up) and os.path.exists(dn): + spin_files = [up, dn] + else: + spin_files = [case + '.almblm'] + ifSP = len(spin_files) == 2 + ifSO = bool(info['so']) + ns = 2 if ifSP else 1 + + spins = [_read_almblm_band(p, info, eferm) for p in spin_files] + nk = spins[0]['nk'] + info['nk'] = nk + + nkband, labels = read_k_list(case + '.klist_band') + + crorbs = _build_crorbs(info) + orbs = _build_orbs(info) + ncrorb = len(crorbs) + norb = len(orbs) + + # proj_mode 0 energy window [e_bot, e_top] per k (band path: proj_mode 0). + windows = [] + for ik in range(nk): + kp = spins[0]['kp'][ik] + windows.append(select_window(kp['nbmin'], kp['nbmax'], kp['eband'], + info['e_bot'], info['e_top'])) + + validate_so_windows(spins, info, windows) + + transmats = {} + mixing = {} + for o in orbs: + key = (o['l'], o['sort']) + if key in transmats: + continue + if o['basis'] == 'fromfile': + transmats[key], mixing[key] = read_fromfile( + info['sorts'][o['sort'] - 1]['sourcefile'], o['l']) + else: + transmats[key], mixing[key] = reptrans(o['basis'], o['l']), False + + # rot_projectmat local rotation: the op mapping the sort representative onto + # this atom (set_projections.f via rot_projectmat). Same as ctqmcout/parproj. + rotloc_op = {} + for o in orbs: + iref = sum(info['mult'][:o['sort'] - 1]) + 1 + rotloc_op[o['atom']] = next(op for op in ops + if op['perm'][iref - 1] == o['atom']) + + # ---- correlated projector mat_rep, then Loewdin orthonormalize ---- + mat_rep = {} + for icr, cr in enumerate(crorbs): + l = cr['l'] + atom = cr['atom'] + sort = cr['sort'] + d = 2 * l + 1 + transmat = transmats[(l, sort)] + ismix = mixing[(l, sort)] + op = rotloc_op[atom] + rot = dmat(l, op['a'], op['b'], op['g'], float(op['iprop'])) + for ik in range(nk): + incl, nb_bot, nb_top = windows[ik] + if not incl: + continue + nbsel = nb_top - nb_bot + 1 + spin_blocks = [] + for ispin in range(ns): + sp = spins[ispin] + kp = sp['kp'][ik] + off_bot = nb_bot - kp['nbmin'] + off_top = nb_top - kp['nbmin'] + nlo = sp['nLO'][(l, sort)] + P = np.zeros((d, nbsel), dtype=complex) + for mi, m in enumerate(range(-l, l + 1)): + lm = l * l + (m + l) + for j, off in enumerate(range(off_bot, off_top + 1)): + val = kp['Alm'][lm, atom, off] + for ilo in range(nlo): + val += kp['Clm'][ilo, lm, atom, off] * \ + sp['ovl_LO_u'][(ilo + 1, l, sort)] + P[mi, j] = val + spin_blocks.append(rot @ P) + if ismix: + stack = np.vstack(spin_blocks) + mat_rep[(icr, ik)] = transmat @ stack + else: + for ispin in range(ns): + mat_rep[(icr, ik, ispin)] = transmat @ spin_blocks[ispin] + + for ik in range(nk): + incl, nb_bot, nb_top = windows[ik] + if not incl: + continue + blocks = [] + layout = [] + for icr, cr in enumerate(crorbs): + l = cr['l'] + if mixing[(l, cr['sort'])]: + blocks.append(mat_rep[(icr, ik)]) + layout.append(((icr, ik), 2 * (2 * l + 1))) + else: + for ispin in range(ns): + blocks.append(mat_rep[(icr, ik, ispin)]) + layout.append(((icr, ik, ispin), 2 * l + 1)) + D = np.vstack(blocks) + # match the Fortran's exact BLAS calls (orthogonal_wannier_SO): the + # near-singular O^{-1/2} amplifies any last-bit difference, so use the + # identical ZGEMM trans flags rather than numpy's conj-transpose copies. + O = zgemm(1.0, D, D, trans_b=2) # ZGEMM('N','C'): D @ D^H + S = _sqrt_inv(O) + D_orth = zgemm(1.0, S, D) # ZGEMM('N','N'): O^{-1/2} @ D + row = 0 + for key, nrows in layout: + mat_rep[key] = D_orth[row:row + nrows, :] + row += nrows + + # ---- raw Theta projectors matn_rep per included orbital (parproj path) ---- + matn_reps = {} + for o in orbs: + l = o['l'] + transmat = transmats[(l, o['sort'])] + op = rotloc_op[o['atom']] + rot = dmat(l, op['a'], op['b'], op['g'], float(op['iprop'])) + if mixing[(l, o['sort'])]: + matn_reps[(o['atom'], o['l'])] = _build_matn_rep_mixing( + o, info, spins, windows, transmat, rot) + else: + matn_reps[(o['atom'], o['l'])] = _build_matn_rep( + o, info, spins, ns, windows, transmat, rot) + + # ---- write ---- + with open(case + '.outband', 'w') as f: + f.write('%6d\n' % nkband) + + # number of bands per k (skip is=2 under SP+SO) + for ispin in range(ns): + if ifSP and ifSO and ispin == 1: + continue + for ik in range(nk): + incl, nb_bot, nb_top = windows[ik] + f.write('%6d\n' % abs(nb_top - nb_bot + 1)) + + # correlated projector block: DO ik, DO icrorb (Loewdin orthonormalized). + for ik in range(nk): + for icr, cr in enumerate(crorbs): + l = cr['l'] + if mixing[(l, cr['sort'])]: + P = mat_rep[(icr, ik)] + for m in range(2 * (2 * l + 1)): + write_row(f, P[m, :].real) + for m in range(2 * (2 * l + 1)): + write_row(f, P[m, :].imag) + continue + for ispin in range(ns): + P = mat_rep[(icr, ik, ispin)] + for mi in range(2 * l + 1): + write_row(f, P[mi, :].real) + for ispin in range(ns): + P = mat_rep[(icr, ik, ispin)] + for mi in range(2 * l + 1): + write_row(f, P[mi, :].imag) + + # H(k) eigenvalues (skip is=2 under SO) + for ispin in range(ns): + if ifSO and ispin == 1: + continue + for ik in range(nk): + incl, nb_bot, nb_top = windows[ik] + kp = spins[ispin]['kp'][ik] + for ib in range(nb_bot, nb_top + 1): + f.write(' %.16E\n' % kp['eband'][ib - kp['nbmin']]) + + # included-orbital radial sizes norm_radf%n + for o in orbs: + n = spins[0]['nLO'][(o['l'], o['sort'])] + 2 + f.write('%6d\n' % n) + + # Theta projector block: DO iorb, DO ik, DO ir. Mixing writes the full + # 2(2l+1) block from is=1; non-mixing the two (2l+1) spin blocks. + for o in orbs: + l = o['l'] + atom = o['atom'] + n = spins[0]['nLO'][(l, o['sort'])] + 2 + ismix = mixing[(l, o['sort'])] + for ik in range(nk): + incl, nb_bot, nb_top = windows[ik] + if not incl: + continue + for ir in range(n): + if ismix: + P = matn_reps[(atom, l)][ik][:, :, ir] + for m in range(2 * (2 * l + 1)): + write_row(f, P[m, :].real) + for m in range(2 * (2 * l + 1)): + write_row(f, P[m, :].imag) + continue + for ispin in range(ns): + P = matn_reps[(atom, l)][(ik, ispin)][:, :, ir] + for mi in range(2 * l + 1): + write_row(f, P[mi, :].real) + for ispin in range(ns): + P = matn_reps[(atom, l)][(ik, ispin)][:, :, ir] + for mi in range(2 * l + 1): + write_row(f, P[mi, :].imag) + + # k-labels + for i, (pos, name) in enumerate(labels, start=1): + f.write('%6d%6d%s\n' % (i, pos, name)) diff --git a/python/triqs_dftkit/wien2k/parproj.py b/python/triqs_dftkit/wien2k/parproj.py index fbf812f..0cf2eee 100644 --- a/python/triqs_dftkit/wien2k/parproj.py +++ b/python/triqs_dftkit/wien2k/parproj.py @@ -44,10 +44,10 @@ the per-orbital Rloc spinor rotrep (set_rotloc.f), and a time-reversal flag. The reference case CaOs2 is SP+SO (ifSP=ifSO=1, ns=2), so every per-orbital -matrix is the full 2*(2l+1)=10 spin+orbital block. The cubic transmat (cast to -complex64 for the Os shells, as dmftproj does in set_ang_trans.f:146) and the -rot_projectmat local rotation are applied to matn_rep before writing, exactly -as in ctqmcout. +matrix is the full 2*(2l+1)=10 spin+orbital block. The exact cubic transmat and +the rot_projectmat local rotation are applied to matn_rep before writing, +exactly as in ctqmcout (dmftproj reads the same full-precision templates after +the precision fix). outputqmc.f parproj writer: 897-1183. set_projections.f s12/projector: 163-197/273-622. density.f Theta path: 588-915. symmetrize_mat.f / @@ -58,114 +58,15 @@ import os import numpy as np -from .ctqmcout import _select_window +from ._dmftproj import (require_identity_struct, validate_so_windows, dmat, mixing_rotrep, read_almblm, read_dmftsym, + read_fromfile, read_indmftpr, reptrans, + rotloc_rotl_so, select_window, tmat, write_row) -# --- list-directed token stream over a Fortran free-form text file ----------- - -class _Reader: - def __init__(self, path): - with open(path) as fh: - self._lines = fh.read().splitlines() - self._i = 0 - - def skip(self): - self._i += 1 - - def record(self): - toks = self._lines[self._i].split() - self._i += 1 - return toks - - -def _to_float(tok): - return float(tok.replace('D', 'E').replace('d', 'e')) - - -def _to_complex(s): - s = s.strip().lstrip('(').rstrip(')') - re_s, im_s = s.split(',') - return complex(_to_float(re_s), _to_float(im_s)) - - -def _read_complex(r): - buf = list(r.record()) - while ')' not in ''.join(buf): - buf += r.record() - return _to_complex(''.join(buf)) - - -def _read_two_complex(r): - """Read a record holding two list-directed complex values (Alm, Blm).""" - buf = list(r.record()) - while ''.join(buf).count(')') < 2: - buf += r.record() - s = ''.join(buf) - cut = s.index(')') + 1 - return _to_complex(s[:cut]), _to_complex(s[cut:]) - - -# --- angular basis: cubic d transform transmat = ------------------ - -_CUBIC = { - 2: np.array([ - [0, 0, 1, 0, 0], - [2 ** -0.5, 0, 0, 0, 2 ** -0.5], - [-(2 ** -0.5), 0, 0, 0, 2 ** -0.5], - [0, 2 ** -0.5, 0, -(2 ** -0.5), 0], - [0, 2 ** -0.5, 0, 2 ** -0.5, 0], - ], dtype=complex), -} - - -def _reptrans(basis, l): - """transmat = . dmftproj stores the cubic coefficients via a - single-precision CMPLX cast (set_ang_trans.f:146); reproduce the float32 - truncation so the written numbers match bit-for-bit.""" - if basis == 'cubic' and l in _CUBIC: - return _CUBIC[l].astype(np.complex64).astype(np.complex128) - if basis == 'cubic' and l != 0: - raise NotImplementedError('cubic parproj currently supports s and d shells') - return np.eye(2 * l + 1, dtype=complex) - - -# --- Wigner D matrix (dmftproj convention, setsym.f dmat) -------------------- - -def _small_d(l, m, n, b): - f1 = (math.factorial(l + m) * math.factorial(l - m)) / \ - (math.factorial(l + n) * math.factorial(l - n)) - s = 0.0 - for t in range(0, 2 * l + 1): - if (l - m - t) >= 0 and (l - n - t) >= 0 and (t + n + m) >= 0: - f2 = (math.factorial(l + n) * math.factorial(l - n)) / \ - (math.factorial(l - m - t) * math.factorial(m + n + t) * - math.factorial(l - n - t) * math.factorial(t)) - f3 = 1.0 if (2 * l - m - n - 2 * t) == 0 \ - else math.sin(b / 2) ** (2 * l - m - n - 2 * t) - f4 = 1.0 if (2 * t + n + m) == 0 \ - else math.cos(b / 2) ** (2 * t + n + m) - s += (-1) ** (l - m - t) * f2 * f3 * f4 - return math.sqrt(f1) * s - - -def _dmat(l, a, b, c, det): - D = np.zeros((2 * l + 1, 2 * l + 1), dtype=complex) - for m in range(-l, l + 1): - for n in range(-l, l + 1): - v = np.exp(1j * n * a) * np.exp(1j * m * c) * _small_d(l, m, n, b) - if det < -0.5: - v *= (-1) ** l - D[m + l, n + l] = v - return D - - -def _tmat(l): - """Complex-conjugation operator in the spherical-harmonic basis, - T[m, -m] = (-1)^m (timeinv.f).""" - T = np.zeros((2 * l + 1, 2 * l + 1), dtype=complex) - for m in range(-l, l + 1): - T[-m + l, m + l] = (-1) ** m - return T +def _op_timeinv(op, ifSO): + det2 = (op['krotm'][0, 0] * op['krotm'][1, 1] + - op['krotm'][0, 1] * op['krotm'][1, 0]) + return bool(ifSO and det2 < 0.0) def _sqrtm_real_sym(O): @@ -178,174 +79,6 @@ def _sqrtm_real_sym(O): return (D1 @ Z.T).real -# --- inputs ------------------------------------------------------------------ - -def _read_indmftpr(indmftpr): - raw = [l.split('!')[0].strip() for l in open(indmftpr)] - raw = [l for l in raw if l != ''] - nsort = int(raw[0].split()[0]) - mult = [int(x) for x in raw[1].split()][:nsort] - lmax = int(raw[2].split()[0]) - i = 3 - so = 0 - sorts = [] - for isort in range(nsort): - basis = raw[i].split()[0] - i += 1 - if basis == 'fromfile': - i += 1 - l_inc = [int(x) for x in raw[i].split()] - i += 1 - ireps = [int(x) for x in raw[i].split()] - i += 1 - correlated_ls = [l for l in range(len(l_inc)) if l_inc[l] == 2] - included_ls = [l for l in range(len(l_inc)) if l_inc[l] in (1, 2)] - for l in correlated_ls: - if ireps[l] > 1 or (ireps[l] == 1 and raw[i].strip() != '1'): - raise NotImplementedError('selection of individual irreducible representations is not implemented') - if ireps[l] > 0: - i += 1 - if correlated_ls: - sort_so = int(raw[i].split()[0]) - if sort_so not in (0, 1): - raise ValueError('spin-orbit flags must be 0 or 1') - if any(s['correlated_ls'] for s in sorts) and sort_so != so: - raise NotImplementedError('different spin-orbit flags across correlated sorts are not implemented') - so = sort_so - i += 1 - sorts.append(dict(basis=basis, correlated_ls=correlated_ls, - included_ls=included_ls)) - last = raw[-1].split() - e_bot, e_top = _to_float(last[0]), _to_float(last[1]) - proj_mode = int(last[2]) if len(last) >= 3 else 0 - return dict(nsort=nsort, mult=mult, lmax=lmax, sorts=sorts, so=so, - e_bot=e_bot, e_top=e_top, proj_mode=proj_mode) - - -def _read_dmftsym(path): - """Symmetry operations and the per-sort representative Rloc rotation from - case.dmftsym. The symop block carries (perm, a, b, g, iprop, krotm); the - 'Global->local' tail carries the representative rotloc krotm + Euler angles - per sort (setsym.f:437-455).""" - lines = open(path).read().split('\n') - nsym = int(lines[0].split()[0]) - perms = [[int(x) for x in lines[1 + i].split()] for i in range(nsym)] - starts = [i for i, l in enumerate(lines) if 'Sym. op.' in l] - ops = [] - for k, s in enumerate(starts[:nsym]): - toks = lines[s + 1].split() - a, b, g = (math.radians(float(x)) for x in toks[:3]) - iprop = int(toks[3]) - krotm = np.array([[_to_float(x) for x in lines[s + 2 + r].split()] - for r in range(3)]) - ops.append(dict(perm=perms[k], a=a, b=b, g=g, iprop=iprop, - krotm=krotm)) - # Global->local representative rotloc per sort. - gl = next(i for i, l in enumerate(lines) if 'Global->local' in l) - rotloc_ref = [] - j = gl + 1 - while j < len(lines): - if lines[j].strip() == '' or not lines[j].split()[0].lstrip('-').isdigit(): - j += 1 - continue - # sort index line, then 3 krotm rows, then the Euler/iprop line. - if len(lines[j].split()) == 1: - krotm = np.array([[_to_float(x) for x in lines[j + 1 + r].split()] - for r in range(3)]) - ang = lines[j + 4].split() - a, b, g = (math.radians(float(x)) for x in ang[:3]) - iprop = int(ang[3]) - rotloc_ref.append(dict(krotm=krotm, a=a, b=b, g=g, iprop=iprop)) - j += 5 - else: - j += 1 - return nsym, ops, rotloc_ref - - -# --- almblm parsing ---------------------------------------------------------- - -def _read_almblm(path, info): - """Read one spin's almblm file. Keeps Alm, Blm and Clm (parproj needs the - full radial vector), plus u_dot_norm, ovl_LO_u, ovl_LO_udot for the s12 - build and the per-band tetrahedron weights for the density matrix.""" - nsort = info['nsort'] - lmax = info['lmax'] - mult = info['mult'] - nlm = (lmax + 1) ** 2 - natom = sum(mult) - nloat_max = 1 # max nLO over (l, sort); grown below - - r = _Reader(path) - elecn = _to_float(r.record()[0]) - nk = int(r.record()[0]) - r.record() # nloat - eferm = _to_float(r.record()[0]) - - nLO = {} - u_dot_norm = {} - ovl_LO_u = {} - ovl_LO_udot = {} - kp = [None] * nk - - for isrt in range(1, nsort + 1): - for l in range(lmax + 1): - u_dot_norm[(l, isrt)] = _to_float(r.record()[0]) - n = int(r.record()[0]) - if n > 1: - raise NotImplementedError('more than one local orbital per angular momentum is not implemented') - nLO[(l, isrt)] = n - nloat_max = max(nloat_max, n) - for ilo in range(1, n + 1): - toks = r.record() - ovl_LO_u[(ilo, l, isrt)] = _to_float(toks[0]) - ovl_LO_udot[(ilo, l, isrt)] = _to_float(toks[1]) - for ik in range(nk): - r.skip() # "IK = .." banner - r.skip() # 3-int line - head = r.record() - nbmin, nbmax = int(head[1]), int(head[2]) - nb = nbmax - nbmin + 1 - if kp[ik] is None: - kp[ik] = dict( - nbmin=nbmin, nbmax=nbmax, eband=None, weight=None, - tetr=None, - Alm=np.zeros((nlm, natom + 1, nb), dtype=complex), - Blm=np.zeros((nlm, natom + 1, nb), dtype=complex), - Clm=np.zeros((4, nlm, natom + 1, nb), dtype=complex)) - eband = np.empty(nb) - tetr = np.empty(nb) - for off in range(nb): - toks = r.record() - tetr[off] = _to_float(toks[0]) - eband[off] = _to_float(toks[1]) - eband = eband - eferm - if kp[ik]['eband'] is None: - kp[ik]['eband'] = eband - kp[ik]['weight'] = tetr[0] - kp[ik]['tetr'] = tetr - for imu in range(1, mult[isrt - 1] + 1): - iatom = sum(mult[:isrt - 1]) + imu - r.skip() # banner - r.record() # idum - for off in range(nb): - lm = 0 - for l in range(lmax + 1): - for m in range(-l, l + 1): - alm, blm = _read_two_complex(r) - kp[ik]['Alm'][lm, iatom, off] = alm - kp[ik]['Blm'][lm, iatom, off] = blm - for ilo in range(nLO[(l, isrt)]): - clm = _read_complex(r) - kp[ik]['Clm'][ilo, lm, iatom, off] = clm - lm += 1 - - return dict(elecn=elecn, eferm=eferm, nk=nk, nlm=nlm, natom=natom, - nLO=nLO, u_dot_norm=u_dot_norm, ovl_LO_u=ovl_LO_u, - ovl_LO_udot=ovl_LO_udot, kp=kp) - - -# --- band-window selection (set_projections.f, proj_mode==0) ----------------- - # --- included orbital descriptors -------------------------------------------- def _build_orbs(info): @@ -394,128 +127,37 @@ def _srot_rotrep_nonmixing(op, l, transmat, ifSP, ifSO): else: timeinv = False phase = 0.0 - rotl = _dmat(l, a, b, g, float(iprop)) + rotl = dmat(l, a, b, g, float(iprop)) rotrep = transmat @ rotl @ np.conj(transmat.T) if timeinv: # timeinv_op in the new basis: reptrans T reptrans^T applied to conj. - tmat = _tmat(l) - tinv = transmat @ tmat @ transmat.T + tinv = transmat @ tmat(l) @ transmat.T rotrep = tinv @ np.conj(rotrep) return rotrep, timeinv, phase # --- rotloc rotrep (set_rotloc.f) under SP+SO, non-mixing -------------------- -def _euler(Rot): - """Euler angles (a, b, g) of a 3x3 proper rotation, dmftproj convention - (set_rotloc.f euler, called on TRANSPOSE(krotm)).""" - def dot(u, v): - return float(np.dot(u, v)) - - def vecprod(u, v): - return np.cross(u, v) - R = Rot - y = np.array([0.0, 1.0, 0.0]) - z = np.array([0.0, 0.0, 1.0]) - yyy = R[:, 1] - zz = R[:, 2] - yy = vecprod(z, zz) - y_norm = math.sqrt(dot(yy, yy)) - pi = math.pi - if y_norm < 1e-10: - d = dot(y, yyy) - a = math.acos(d / abs(d)) if abs(d) > 1.0 else math.acos(d) - if dot(z, zz) > 0.0: - c = 0.0 - b = 0.0 - if yyy[0] > 0.0: - a = 2 * pi - a - else: - c = a - a = 0.0 - b = pi - if yyy[0] < 0.0: - c = 2 * pi - c - else: - yy = yy / y_norm - aa, bb, cc = dot(y, yy), dot(z, zz), dot(yy, yyy) - if abs(aa) > 1.0: - aa = aa / abs(aa) - if abs(bb) > 1.0: - bb = bb / abs(bb) - if abs(cc) > 1.0: - cc = cc / abs(cc) - b = math.acos(bb) - a = math.acos(aa) - c = math.acos(cc) - if yy[0] > 0.0: - a = 2 * pi - a - pom = vecprod(yy, yyy) - if dot(pom, zz) < 0.0: - c = 2 * pi - c - return a, b, c - - -def _rotloc_rotrep_so(orb, ops, info, ref, transmat): +def _rotloc_rotrep_so(orb, ops, info, ref, transmat, mixing): """rotloc(iatom)%rotrep(l)%mat, the full 2*(2l+1) Rloc spinor rotation in - the new basis under SP+SO, non-mixing (set_rotloc.f), plus timeinv flag. + the new basis under SP+SO (set_rotloc.f), plus timeinv flag. - ref is the representative-sort rotloc (krotm, a, b, g, iprop). set_rotloc - runs the same composition for EVERY atom of the sort, including the - representative: it finds the FIRST symmetry op R[isym] with - perm(iref)==iatom and composes srot%rotl with the representative spinor - rotloc. For the representative this op need not be the identity.""" + ref is the representative-sort rotloc; rotloc_rotl_so composes the + representative spinor rotloc with the first symmetry op mapping the sort + representative onto this atom. The new-basis transform is the full transmat + for a mixing (spin-coupling) basis, and blkdiag(transmat, transmat) for a + spin-diagonal one.""" l = orb['l'] - isrt = orb['sort'] - iatom = orb['atom'] - iref = sum(info['mult'][:isrt - 1]) + 1 + iref = sum(info['mult'][:orb['sort'] - 1]) + 1 d = 2 * l + 1 - - # rotloc%rotl(2d) initial value (setsym.f:496-528): spmt (x) D(rotloc_ref). - Dref = _dmat(l, ref['a'], ref['b'], ref['g'], float(ref['iprop'])) - f = (ref['a'] + ref['g']) / 2.0 - spmt = np.zeros((2, 2), dtype=complex) - spmt[0, 0] = np.exp(1j * f) * math.cos(ref['b'] / 2.0) - spmt[1, 1] = np.conj(spmt[0, 0]) - f = -(ref['a'] - ref['g']) / 2.0 - spmt[0, 1] = np.exp(1j * f) * math.sin(ref['b'] / 2.0) - spmt[1, 0] = -np.conj(spmt[0, 1]) - rotl = np.zeros((2 * d, 2 * d), dtype=complex) - rotl[:d, :d] = spmt[0, 0] * Dref - rotl[d:, d:] = spmt[1, 1] * Dref - rotl[:d, d:] = spmt[0, 1] * Dref - rotl[d:, :d] = spmt[1, 0] * Dref - - # Compose with the first symmetry op mapping iref onto iatom (set_rotloc.f:60). - isym = next(k for k, o in enumerate(ops) - if o['perm'][iref - 1] == iatom) - op = ops[isym] - det2 = op['krotm'][0, 0] * op['krotm'][1, 1] - \ - op['krotm'][0, 1] * op['krotm'][1, 0] - timeinv = det2 < 0.0 - srot_phase = (op['g'] - op['a']) if timeinv else (op['a'] + op['g']) - # srot%rotl D(R[isym])_{lm}, with the timeinv operator applied if magnetic - # (setsym.f:318-331 applies timeinv_op to srot%rotl before set_rotloc). - rotl_sym = _dmat(l, op['a'], op['b'], op['g'], float(op['iprop'])) - if timeinv: - rotl_sym = _tmat(l) @ np.conj(rotl_sym) - ephase = np.exp(1j * srot_phase / 2.0) - tmp = np.zeros((2 * d, 2 * d), dtype=complex) - tmp[:d, :d] = ephase * rotl_sym - tmp[d:, d:] = np.conj(ephase) * rotl_sym - if timeinv: - rotl = tmp @ np.conj(rotl) + rotl, timeinv = rotloc_rotl_so(l, ref, ops, orb['atom'], iref) + if mixing: + S = transmat else: - rotl = tmp @ rotl - - # rotrep = S rotl S^(H or T), S = blkdiag(transmat, transmat). - S = np.zeros((2 * d, 2 * d), dtype=complex) - S[:d, :d] = transmat - S[d:, d:] = transmat - if timeinv: - rotrep = S @ rotl @ S.T - else: - rotrep = S @ rotl @ np.conj(S.T) + S = np.zeros((2 * d, 2 * d), dtype=complex) + S[:d, :d] = transmat + S[d:, d:] = transmat + rotrep = (S @ rotl @ S.T) if timeinv else (S @ rotl @ np.conj(S.T)) return rotrep, timeinv @@ -558,6 +200,95 @@ def _build_matn_rep(orb, info, spins, ns, windows, transmat, rot): return out +def _raw_matn(orb, sp, ik, nb_bot, nb_top, rot): + """The rot_projectmat'd (2l+1, nbsel, n) Theta projector in the |lm> basis + for one spin, before the angular transform (set_projections.f matn_rep).""" + l, atom, sort = orb['l'], orb['atom'], orb['sort'] + kp = sp['kp'][ik] + off_bot = nb_bot - kp['nbmin'] + off_top = nb_top - kp['nbmin'] + nbsel = off_top - off_bot + 1 + n = sp['nLO'][(l, sort)] + 2 + s12 = _build_s12(l, sort, n, sp) + matn = np.zeros((2 * l + 1, nbsel, n), dtype=complex) + for mi, m in enumerate(range(-l, l + 1)): + lm = l * l + (m + l) + for j, off in enumerate(range(off_bot, off_top + 1)): + coeff = np.zeros(n, dtype=complex) + coeff[0] = kp['Alm'][lm, atom, off] + coeff[1] = kp['Blm'][lm, atom, off] + for ilo in range(n - 2): + coeff[2 + ilo] = kp['Clm'][ilo, lm, atom, off] + matn[mi, j, :] = coeff @ s12 + for ir in range(n): + matn[:, :, ir] = rot @ matn[:, :, ir] + return matn + + +def _build_matn_rep_mixing(orb, info, spins, windows, transmat, rot): + """matn_rep[ik] -> (2*(2l+1), nbsel, n): the mixing Theta projector. Each + spin's rot_projectmat'd |lm> block is stacked (up then dn) and multiplied by + the full 2(2l+1) transmat per radial channel (set_projections.f:515-585).""" + l = orb['l'] + d = 2 * l + 1 + out = {} + for ik in range(info['nk']): + incl, nb_bot, nb_top = windows[ik] + if not incl: + continue + up = _raw_matn(orb, spins[0], ik, nb_bot, nb_top, rot) + dn = _raw_matn(orb, spins[1], ik, nb_bot, nb_top, rot) + nbsel, n = up.shape[1], up.shape[2] + matn = np.zeros((2 * d, nbsel, n), dtype=complex) + matn[:d] = up + matn[d:] = dn + for ir in range(n): + matn[:, :, ir] = transmat @ matn[:, :, ir] + out[ik] = matn + return out + + +def _orbital_densmat_mixing(orb, info, spins, windows, matn_rep): + """The single 2*(2l+1) raw density block for a mixing orbital, point- + integrated with the geometric k-weight (density.f:786-812): D = sum over k + and radial channels of matn_rep matn_rep^H, already in the new basis.""" + l = orb['l'] + d = 2 * l + 1 + n = spins[0]['nLO'][(l, orb['sort'])] + 2 + dens = np.zeros((2 * d, 2 * d), dtype=complex) + for ik in range(info['nk']): + incl, _, _ = windows[ik] + if not incl: + continue + weight = spins[0]['kp'][ik]['weight'] + for i in range(n): + mat = matn_rep[(orb['atom'], orb['l'])][ik][:, :, i] + dens += (mat @ np.conj(mat.T)) * weight + return dens + + +def _symmetrize_densmat_mixing(orbs, ops, nsym, rotreps, dens_raw): + """Scatter each mixing shell to its symmetry-permuted atom before averaging.""" + out = {o['atom']: np.zeros_like(dens_raw[o['atom']]) for o in orbs} + for o in orbs: + atom = o['atom'] + for isym, op in enumerate(ops): + rotrep, timeinv = rotreps[isym] + raw = dens_raw[atom] + tmp = np.conj(raw) if timeinv else raw + target = op['perm'][atom - 1] + out[target] += rotrep @ tmp @ rotrep.conj().T + return {atom: value / nsym for atom, value in out.items()} + + +def _rotdens_densmat_mixing(blk, rotrep_loc, timeinv): + """rotdens_mat for a mixing orbital (rot_dens.f:119-141): inverse(Rloc) D + Rloc on the single 2*(2l+1) block.""" + if timeinv: + return rotrep_loc.T @ np.conj(blk @ rotrep_loc) + return np.conj(rotrep_loc.T) @ (blk @ rotrep_loc) + + # --- density matrix (density.f Theta path, non-mixing SP+SO) ----------------- def _orbital_densmat_blocks(orb, info, spins, ns, windows, matn_reps): @@ -585,8 +316,8 @@ def _orbital_densmat_blocks(orb, info, spins, ns, windows, matn_reps): weight = spins[isp]['kp'][ik]['weight'] acc = np.zeros((d, d), dtype=complex) for i in range(n): - mat = matn_reps[(orb['atom'], l)][(ik, isp)][:, :, i] - cmat = matn_reps[(orb['atom'], l)][(ik, isp1)][:, :, i] + mat = matn_reps[(orb['atom'], orb['l'])][(ik, isp)][:, :, i] + cmat = matn_reps[(orb['atom'], orb['l'])][(ik, isp1)][:, :, i] acc += mat @ np.conj(cmat.T) blocks[iss - 1] += acc * weight return blocks @@ -658,31 +389,16 @@ def _rotdens_densmat(orb, blocks, rotrep_loc, timeinv): # --- parproj writer ---------------------------------------------------------- -def _fmt(x): - return ' %.16E' % float(x) - - -def _w(f, arr): - f.write(''.join(_fmt(x) for x in arr) + '\n') - - def write_parproj(case): """Read .almblm{up,dn}, .indmftpr, .struct, .dmftsym and write .parproj in the dmftproj format.""" - info = _read_indmftpr(case + '.indmftpr') + info = read_indmftpr(case + '.indmftpr') if not info['so']: - raise NotImplementedError('non-spin-orbit parproj is not implemented yet') + raise NotImplementedError('non-spin-orbit projectors are not implemented yet') + require_identity_struct(case) if info['proj_mode'] != 0: - raise NotImplementedError('parproj currently supports projection mode 0') - with open(case + '.struct') as f: - struct_lines = f.readlines() - for i, line in enumerate(struct_lines): - if 'LOCAL ROT MATRIX:' in line: - rows = [line.split(':', 1)[1], *struct_lines[i + 1:i + 3]] - rotation = np.array([[float(x) for x in row.split()] for row in rows]) - if not np.allclose(rotation, np.eye(3), atol=1e-7, rtol=0): - raise NotImplementedError('non-identity struct local rotations are not implemented yet') - nsym, ops, rotloc_ref = _read_dmftsym(case + '.dmftsym') + raise NotImplementedError('this output currently supports projection mode 0') + nsym, ops, rotloc_ref = read_dmftsym(case + '.dmftsym', rotloc=True) up, dn = case + '.almblmup', case + '.almblmdn' if os.path.exists(up) and os.path.exists(dn): @@ -691,19 +407,13 @@ def write_parproj(case): spin_files = [case + '.almblm'] ifSP = len(spin_files) == 2 ifSO = bool(info['so']) - if not ifSP: - raise ValueError('spin-orbit parproj requires both up and down almblm files') ns = 2 if ifSP else 1 - spins = [_read_almblm(p, info) for p in spin_files] + spins = [read_almblm(p, info, projectors=True) for p in spin_files] nk = spins[0]['nk'] info['nk'] = nk orbs = _build_orbs(info) - if any(o['basis'] == 'fromfile' for o in orbs): - raise NotImplementedError( - 'parproj for fromfile/mixing bases is not yet covered by a test ' - 'fixture; cubic and complex bases are supported') norb = len(orbs) # Two band ranges (dmftproj.f:798,836): the energy window [e_bot, e_top] @@ -715,24 +425,22 @@ def write_parproj(case): below_windows = [] for ik in range(nk): kp = spins[0]['kp'][ik] - windows.append(_select_window(kp['nbmin'], kp['nbmax'], kp['eband'], + windows.append(select_window(kp['nbmin'], kp['nbmax'], kp['eband'], info['e_bot'], info['e_top'])) - below_windows.append(_select_window(kp['nbmin'], kp['nbmax'], + below_windows.append(select_window(kp['nbmin'], kp['nbmax'], kp['eband'], -1e6, info['e_bot'])) - for spin in spins[1:]: - if spin['nk'] != nk: - raise ValueError('up/down k-point counts differ') - for ik, kp in enumerate(spin['kp']): - for expected, lower, upper in ((windows[ik], info['e_bot'], info['e_top']), - (below_windows[ik], -1e6, info['e_bot'])): - if _select_window(kp['nbmin'], kp['nbmax'], kp['eband'], lower, upper) != expected: - raise ValueError('spin-orbit run requires identical up/dn band windows') - if not all(window[0] for window in windows): - raise ValueError('parproj requires an included band window at every k-point') + validate_so_windows(spins, info, windows, below_windows) - transmats = {(o['l'], o['sort']): _reptrans(o['basis'], o['l']) - for o in orbs} + transmats = {} + mixing = {} + for o in orbs: + key = (o['l'], o['sort']) + if o['basis'] == 'fromfile': + transmats[key], mixing[key] = read_fromfile( + info['sorts'][o['sort'] - 1]['sourcefile'], o['l']) + else: + transmats[key], mixing[key] = reptrans(o['basis'], o['l']), False # rot_projectmat local rotation: the op mapping the representative atom of # the sort onto this atom (set_projections.f via rot_projectmat). @@ -750,30 +458,17 @@ def write_parproj(case): l = o['l'] transmat = transmats[(l, o['sort'])] op = rotloc_op[o['atom']] - rot = _dmat(l, op['a'], op['b'], op['g'], float(op['iprop'])) - matn_reps[(o['atom'], o['l'])] = _build_matn_rep( - o, info, spins, ns, windows, transmat, rot) - matn_reps_full[(o['atom'], o['l'])] = _build_matn_rep( - o, info, spins, ns, below_windows, transmat, rot) - - # ---- srot rotrep per (sort, isym) for symmetrize_mat ---- - srot_rotreps = {} - for isrt in range(1, info['nsort'] + 1): - if not info['sorts'][isrt - 1]['included_ls']: - continue - for l in info['sorts'][isrt - 1]['included_ls']: - transmat = transmats[(l, isrt)] - for isym in range(nsym): - srot_rotreps[(l, isrt, isym)] = _srot_rotrep_nonmixing( - ops[isym], l, transmat, ifSP, ifSO) - - # ---- density matrices: raw -> symmetrize -> rotdens ---- - dens_raw = {} - for o in orbs: - dens_raw[(o['atom'], o['l'])] = _orbital_densmat_blocks( - o, info, spins, ns, below_windows, matn_reps_full) - dens_sym = _symmetrize_densmat(orbs, info, ops, nsym, srot_rotreps, - dens_raw, ns, ifSP, ifSO) + rot = dmat(l, op['a'], op['b'], op['g'], float(op['iprop'])) + if mixing[(l, o['sort'])]: + matn_reps[(o['atom'], o['l'])] = _build_matn_rep_mixing( + o, info, spins, windows, transmat, rot) + matn_reps_full[(o['atom'], o['l'])] = _build_matn_rep_mixing( + o, info, spins, below_windows, transmat, rot) + else: + matn_reps[(o['atom'], o['l'])] = _build_matn_rep( + o, info, spins, ns, windows, transmat, rot) + matn_reps_full[(o['atom'], o['l'])] = _build_matn_rep( + o, info, spins, ns, below_windows, transmat, rot) # ---- rotloc rotrep per orbital ---- rotloc_rotrep = {} @@ -781,13 +476,47 @@ def write_parproj(case): transmat = transmats[(o['l'], o['sort'])] ref = rotloc_ref[o['sort'] - 1] rotloc_rotrep[(o['atom'], o['l'])] = _rotloc_rotrep_so( - o, ops, info, ref, transmat) + o, ops, info, ref, transmat, mixing[(o['l'], o['sort'])]) + # ---- density matrices: raw -> symmetrize -> rotdens ---- + # Non-mixing sorts use the 4-block path; mixing sorts the single-block path. + nonmix_orbs = [o for o in orbs if not mixing[(o['l'], o['sort'])]] densprint = {} + + if nonmix_orbs: + srot_rotreps = {} + for o in nonmix_orbs: + l, isrt = o['l'], o['sort'] + for isym in range(nsym): + srot_rotreps[(l, isrt, isym)] = _srot_rotrep_nonmixing( + ops[isym], l, transmats[(l, isrt)], ifSP, ifSO) + dens_raw = {(o['atom'], o['l']): _orbital_densmat_blocks( + o, info, spins, ns, below_windows, matn_reps_full) + for o in nonmix_orbs} + dens_sym = _symmetrize_densmat(nonmix_orbs, info, ops, nsym, + srot_rotreps, dens_raw, ns, ifSP, ifSO) + for o in nonmix_orbs: + rotrep_loc, timeinv = rotloc_rotrep[(o['atom'], o['l'])] + densprint[(o['atom'], o['l'])] = _rotdens_densmat( + o, dens_sym[(o['atom'], o['l'])], rotrep_loc, timeinv) + + mixing_groups = {} for o in orbs: - rotrep_loc, timeinv = rotloc_rotrep[(o['atom'], o['l'])] - densprint[(o['atom'], o['l'])] = _rotdens_densmat( - o, dens_sym[(o['atom'], o['l'])], rotrep_loc, timeinv) + key = (o['l'], o['sort']) + if mixing[key]: + mixing_groups.setdefault(key, []).append(o) + for (l, sort), group in mixing_groups.items(): + rotreps = [] + for op in ops: + ti = _op_timeinv(op, ifSO) + rotreps.append((mixing_rotrep(op, l, transmats[(l, sort)], ti), ti)) + raw = {o['atom']: _orbital_densmat_mixing( + o, info, spins, below_windows, matn_reps_full) for o in group} + sym = _symmetrize_densmat_mixing(group, ops, nsym, rotreps, raw) + for o in group: + key = (o['atom'], l) + rotrep_loc, timeinv = rotloc_rotrep[key] + densprint[key] = _rotdens_densmat_mixing(sym[o['atom']], rotrep_loc, timeinv) # ---- write ---- with open(case + '.parproj', 'w') as f: @@ -799,32 +528,41 @@ def write_parproj(case): l = o['l'] atom = o['atom'] n = spins[0]['nLO'][(l, o['sort'])] + 2 + ismix = mixing[(l, o['sort'])] - # (A) Theta projector, non-mixing SP+SO (outputqmc.f:955-973). + # (A) Theta projector (outputqmc.f:935-973). Mixing writes the full + # 2(2l+1) block from is=1 only; non-mixing the two (2l+1) spin blocks. for ik in range(nk): incl, nb_bot, nb_top = windows[ik] for ir in range(n): + if ismix: + P = matn_reps[(atom, l)][ik][:, :, ir] + for m in range(2 * (2 * l + 1)): + write_row(f, P[m, :].real) + for m in range(2 * (2 * l + 1)): + write_row(f, P[m, :].imag) + continue for ispin in range(ns): P = matn_reps[(atom, l)][(ik, ispin)][:, :, ir] for mi in range(2 * l + 1): - _w(f, P[mi, :].real) + write_row(f, P[mi, :].real) for ispin in range(ns): P = matn_reps[(atom, l)][(ik, ispin)][:, :, ir] for mi in range(2 * l + 1): - _w(f, P[mi, :].imag) + write_row(f, P[mi, :].imag) - # (B) density matrix, non-mixing SP+SO 2*(2l+1) (outputqmc.f:1033-1049). + # (B) density matrix, SP+SO 2*(2l+1) (outputqmc.f:1012-1066). dp = densprint[(atom, l)] for m in range(2 * (2 * l + 1)): - _w(f, dp[m, :].real) + write_row(f, dp[m, :].real) for m in range(2 * (2 * l + 1)): - _w(f, dp[m, :].imag) + write_row(f, dp[m, :].imag) - # (C) Rloc rotrep, non-mixing SP+SO (outputqmc.f:1148-1158). + # (C) Rloc rotrep, SP+SO 2*(2l+1) (outputqmc.f:1130-1177). rotrep_loc, timeinv = rotloc_rotrep[(atom, l)] for m in range(2 * (2 * l + 1)): - _w(f, rotrep_loc[m, :].real) + write_row(f, rotrep_loc[m, :].real) for m in range(2 * (2 * l + 1)): - _w(f, rotrep_loc[m, :].imag) + write_row(f, rotrep_loc[m, :].imag) if ifSP: f.write('%6d\n' % (1 if timeinv else 0)) diff --git a/python/triqs_dftkit/wien2k/sympar.py b/python/triqs_dftkit/wien2k/sympar.py index 2e2c980..68e8ebc 100644 --- a/python/triqs_dftkit/wien2k/sympar.py +++ b/python/triqs_dftkit/wien2k/sympar.py @@ -31,159 +31,50 @@ crorb(1:ncrorb). The orb ordering is (sort, l, atom) per dmftproj.f:357-387. The per-shell basis transmat is per sort: a complex shell uses the exact -identity, a cubic shell uses the single-precision CMPLX cast of the cubic-d -harmonics (set_ang_trans.f:146), giving 0.70710676908 for 1/sqrt2 — the same -truncation ctqmcout carries. Mixed within one file (Ca complex exact, Os cubic -truncated for CaOs2). +identity, a cubic shell uses the exact double-precision cubic-d harmonics (the +same full-precision templates dmftproj reads after the precision fix), as +ctqmcout does. Mixed within one file (Ca complex, Os cubic for CaOs2). sympar drops three things symqmc/ctqmcout carry: no orbital-description block at the top, no ifsplit/irep sub-block selection (always the full matrix), and no crorb%ifSOat/correp metadata. It is purely group-theoretic: header, perms, -optional timeflag line (ifSP), the representation matrices, and — only when -.not.ifSP — a paramagnetic time-reversal operator per orbital. +optional timeflag line (ifSP), the representation matrices, and (only when +.not.ifSP) a paramagnetic time-reversal operator per orbital. This reference case (CaOs2) is SP+SO: indmftpr SO flag=1 sets ifSO, and ifSO=>ifSP, so it exercises the non-mixing 2*(2l+1)=10-wide block-diag spinor path and writes the timeflag line; the paramagnetic tail is absent. """ -import math import os import numpy as np +from ._dmftproj import (dmat, fmt, mixing_rotrep, read_dmftsym, read_fromfile, + read_indmftpr, reptrans, timeinv_orbital, tmat, + write_row) -# --- angular bases ----------------------------------------------------------- -# transpose(P) = , m = -l..l. dmftproj stores cubic/fromfile coefficients -# via a single-precision CMPLX cast (set_ang_trans.f:146); reproduce the -# float32 truncation so the written numbers match (0.70710676908 for 1/sqrt2). -# A complex basis is the exact identity (no cast). -_CUBIC = { - 1: np.array([[2 ** -0.5, 0, -(2 ** -0.5)], - [-1j * 2 ** -0.5, 0, -1j * 2 ** -0.5], - [0, 1, 0]], dtype=complex), - 2: np.array([ - [0, 0, 1, 0, 0], - [2 ** -0.5, 0, 0, 0, 2 ** -0.5], - [-(2 ** -0.5), 0, 0, 0, 2 ** -0.5], - [0, 2 ** -0.5, 0, -(2 ** -0.5), 0], - [0, 2 ** -0.5, 0, 2 ** -0.5, 0], - ], dtype=complex), -} +# --- included shells --------------------------------------------------------- - -def _reptrans(basis, l): - if basis == 'cubic' and l in _CUBIC: - return _CUBIC[l].astype(np.complex64).astype(np.complex128) - if basis == 'cubic' and l != 0: - raise NotImplementedError('cubic f-shell sympar is not implemented yet') - return np.eye(2 * l + 1, dtype=complex) - - -# --- Wigner D matrix (dmftproj convention, setsym.f) ------------------------- - -def _small_d(l, m, n, b): - f1 = (math.factorial(l + m) * math.factorial(l - m)) / \ - (math.factorial(l + n) * math.factorial(l - n)) - s = 0.0 - for t in range(0, 2 * l + 1): - if (l - m - t) >= 0 and (l - n - t) >= 0 and (t + n + m) >= 0: - f2 = (math.factorial(l + n) * math.factorial(l - n)) / \ - (math.factorial(l - m - t) * math.factorial(m + n + t) * - math.factorial(l - n - t) * math.factorial(t)) - f3 = 1.0 if (2 * l - m - n - 2 * t) == 0 \ - else math.sin(b / 2) ** (2 * l - m - n - 2 * t) - f4 = 1.0 if (2 * t + n + m) == 0 \ - else math.cos(b / 2) ** (2 * t + n + m) - s += (-1) ** (l - m - t) * f2 * f3 * f4 - return math.sqrt(f1) * s - - -def _dmat(l, a, b, c, det): - D = np.zeros((2 * l + 1, 2 * l + 1), dtype=complex) - for m in range(-l, l + 1): - for n in range(-l, l + 1): - v = np.exp(1j * n * a) * np.exp(1j * m * c) * _small_d(l, m, n, b) - if det < -0.5: - v *= (-1) ** l - D[m + l, n + l] = v - return D - - -def _tmat(l): - """T[m, -m] = (-1)^m, complex conjugation in the |lm> basis (timeinv.f).""" - T = np.zeros((2 * l + 1, 2 * l + 1), dtype=complex) - for m in range(-l, l + 1): - T[-m + l, m + l] = (-1) ** m - return T - - -def _timeinv_orbital(l, mat): - return _tmat(l) @ np.conj(mat) - - -# --- inputs ------------------------------------------------------------------ - -def _read_indmftpr(indmftpr): - """Return one entry per INCLUDED shell (l_inc in {1,2}), one per atom of its - sort, in orb order (sort, l, atom). Each shell carries l, basis name and the - transform P. Also returns the SO flag.""" - raw = [l.split('!')[0].strip() for l in open(indmftpr)] - raw = [l for l in raw if l != ''] - nsort = int(raw[0].split()[0]) - mult = [int(x) for x in raw[1].split()][:nsort] - i = 3 - so = 0 - seen_correlated = False +def _included_shells(info): + """One entry per INCLUDED shell (l_inc in {1,2}), one per atom of its sort, + in orb order (sort, l, atom). Each shell carries l, basis name, a mixing + flag and the transform P: a spin-coupling fromfile basis gives the full + 2(2l+1) P (P spinrot P^dag matrix), otherwise the (2l+1) up/up block (the + single-precision-cast cubic harmonics dmftproj writes).""" shells = [] - for isort in range(nsort): - basis = raw[i].split()[0] - i += 1 - if basis == 'fromfile': - i += 1 - l_inc = [int(x) for x in raw[i].split()] - i += 1 - ireps = [int(x) for x in raw[i].split()] - i += 1 - correlated_ls = [l for l in range(len(l_inc)) if l_inc[l] == 2] - included_ls = [l for l in range(len(l_inc)) if l_inc[l] in (1, 2)] - for l in correlated_ls: - if ireps[l] > 1 or (ireps[l] == 1 and raw[i].strip() != '1'): - raise NotImplementedError('selection of individual irreducible representations is not implemented') - if ireps[l] > 0: - i += 1 - if correlated_ls: - sort_so = int(raw[i].split()[0]) - if sort_so not in (0, 1): - raise ValueError('spin-orbit flags must be 0 or 1') - if seen_correlated and sort_so != so: - raise NotImplementedError('different spin-orbit flags across correlated sorts are not implemented') - so = sort_so - seen_correlated = True - i += 1 - for l in included_ls: - P = _reptrans(basis, l) - for imu in range(1, mult[isort] + 1): - atom = sum(mult[:isort]) + imu + for isort in range(info['nsort']): + s = info['sorts'][isort] + for l in s['included_ls']: + if s['basis'] == 'fromfile': + P, mixing = read_fromfile(s['sourcefile'], l) + else: + P, mixing = reptrans(s['basis'], l), False + for imu in range(1, info['mult'][isort] + 1): + atom = sum(info['mult'][:isort]) + imu shells.append(dict(l=l, sort=isort + 1, atom=atom, - basis=basis, P=P)) - return shells, so - - -def _read_dmftsym(path): - lines = open(path).read().split('\n') - nsym = int(lines[0].split()[0]) - perms = [[int(x) for x in lines[1 + i].split()] for i in range(nsym)] - starts = [i for i, l in enumerate(lines) if 'Sym. op.' in l] - ops = [] - for k, s in enumerate(starts[:nsym]): - toks = lines[s + 1].split() - a, b, c = (math.radians(float(x)) for x in toks[:3]) - krotm = np.array([[float(x.replace('D', 'E').replace('d', 'e')) - for x in lines[s + 2 + r].split()] for r in range(3)]) - ops.append(dict(perm=perms[k], a=a, b=b, c=c, iprop=int(toks[3]), - krotm=krotm)) - return nsym, ops + basis=s['basis'], P=P, mixing=mixing)) + return shells # --- matrix construction (shared with symqmc) -------------------------------- @@ -203,9 +94,9 @@ def _nonmixing_matrix(op, shell, ti): block-diagonal over spin, with the orbital time-reversal operator on the magnetic operations (setsym.f, outputqmc.f:1292-1339).""" l, P = shell['l'], shell['P'] - rotl = _dmat(l, op['a'], op['b'], op['c'], float(op['iprop'])) + rotl = dmat(l, op['a'], op['b'], op['c'], float(op['iprop'])) if ti: - rotl = _timeinv_orbital(l, rotl) + rotl = timeinv_orbital(l, rotl) rotrep = P @ rotl @ np.conj(P.T) e = np.exp(1j * _phase(op, ti) / 2) d = 2 * l + 1 @@ -219,25 +110,18 @@ def _shell_matrix(op, shell, ti): l = shell['l'] if l == 0: return _l0_matrix(op, ti) + if shell['mixing']: + return mixing_rotrep(op, l, shell['P'], bool(ti)) return _nonmixing_matrix(op, shell, ti) # --- output ------------------------------------------------------------------ -def _fmt(x): - """One gfortran list-directed real (leading sign space, ~17 sig figs).""" - return ' %.16E' % float(x) - - -def _w(f, arr): - f.write(''.join(_fmt(x) for x in arr) + '\n') - - def _write_matrix(f, mat): for m in range(mat.shape[0]): - _w(f, mat[m, :].real) + write_row(f, mat[m, :].real) for m in range(mat.shape[0]): - _w(f, mat[m, :].imag) + write_row(f, mat[m, :].imag) def write_sympar(case): @@ -247,14 +131,11 @@ def write_sympar(case): SO flag, exactly as oubwin/symqmc/ctqmcout. For SP+SO the file carries the timeflag line and 2*(2l+1)-wide block-diag spinor matrices; the paramagnetic time-reversal tail is written only when .not.ifSP.""" - shells, so = _read_indmftpr(case + '.indmftpr') - if not so: + info = read_indmftpr(case + '.indmftpr') + if not info['so']: raise NotImplementedError('non-spin-orbit sympar is not implemented yet') - if any(sh['basis'] == 'fromfile' for sh in shells): - raise NotImplementedError( - 'sympar for fromfile/mixing bases is not yet covered by a test ' - 'fixture; cubic and complex bases are supported') - nsym, ops = _read_dmftsym(case + '.dmftsym') + shells, so = _included_shells(info), info['so'] + nsym, ops = read_dmftsym(case + '.dmftsym') natom = len(ops[0]['perm']) ifSP = os.path.exists(case + '.almblmup') and os.path.exists(case + '.almblmdn') @@ -279,8 +160,8 @@ def write_sympar(case): l = sh['l'] ti = bool(timeflag[isym]) if l == 0 and not (ifSP and ifSO): - f.write(_fmt(1.0) + '\n') - f.write(_fmt(0.0) + '\n') + f.write(fmt(1.0) + '\n') + f.write(fmt(0.0) + '\n') continue _write_matrix(f, _shell_matrix(op, sh, ti)) @@ -288,10 +169,10 @@ def write_sympar(case): for sh in shells: l = sh['l'] if l == 0: - f.write(_fmt(1.0) + '\n') - f.write(_fmt(0.0) + '\n') + f.write(fmt(1.0) + '\n') + f.write(fmt(0.0) + '\n') continue - tm = _tmat(l) + tm = tmat(l) op = sh['P'] @ tm @ sh['P'].T ident = np.eye(2 * l + 1, dtype=complex) time_op = op @ np.conj(ident) diff --git a/python/triqs_dftkit/wien2k/symqmc.py b/python/triqs_dftkit/wien2k/symqmc.py index bcc85ca..0e5a008 100644 --- a/python/triqs_dftkit/wien2k/symqmc.py +++ b/python/triqs_dftkit/wien2k/symqmc.py @@ -41,170 +41,55 @@ time-reversal operator -i sigma_y (x) T applied to the magnetic operations; - l = 0 (s) shells: the 2x2 spin phase block. -The mixing fromfile path is the one dft_tools #148 singles out. dmftproj reads +The mixing fromfile path is the one dft_tools #148 singles out. Legacy dmftproj reads both cubic and fromfile bases with single-precision CMPLX casts and a 250-column line cap (Fortran set_ang_trans.f), and evaluates spin phases in single precision (outputqmc.f, setsym.f). Its case.symqmc therefore differs at about 1e-7 from this double-precision generator, whose cubic d basis uses exact coefficients. """ -import math -import os import numpy as np -# --- angular bases (transpose(P) = , m = -l..l) ----------------------- +from ._dmftproj import (dmat, mixing_rotrep, read_dmftsym, read_fromfile, + read_indmftpr, reptrans, timeinv_orbital) -_COMPLEX = {l: np.eye(2 * l + 1, dtype=complex) for l in range(4)} -# standard cubic harmonics, Wien2k convention -_CUBIC = { - 1: np.array([[0, 1, 0], [-1j, 0, -1j], [1, 0, -1]], dtype=complex) / 1.0, - 2: np.array([ - [0, 0, 1, 0, 0], - [2 ** -0.5, 0, 0, 0, 2 ** -0.5], - [-(2 ** -0.5), 0, 0, 0, 2 ** -0.5], - [0, 2 ** -0.5, 0, -(2 ** -0.5), 0], - [0, 2 ** -0.5, 0, 2 ** -0.5, 0], - ], dtype=complex), -} - - -def _reptrans(basis, l): - if basis == 'cubic' and l in _CUBIC: - return _CUBIC[l] - return _COMPLEX[l] - - -# --- Wigner D matrix (dmftproj convention, setsym.f) ------------------------- - -def _small_d(l, m, n, b): - f1 = (math.factorial(l + m) * math.factorial(l - m)) / \ - (math.factorial(l + n) * math.factorial(l - n)) - s = 0.0 - for t in range(0, 2 * l + 1): - if (l - m - t) >= 0 and (l - n - t) >= 0 and (t + n + m) >= 0: - f2 = (math.factorial(l + n) * math.factorial(l - n)) / \ - (math.factorial(l - m - t) * math.factorial(m + n + t) * - math.factorial(l - n - t) * math.factorial(t)) - f3 = 1.0 if (2 * l - m - n - 2 * t) == 0 else math.sin(b / 2) ** (2 * l - m - n - 2 * t) - f4 = 1.0 if (2 * t + n + m) == 0 else math.cos(b / 2) ** (2 * t + n + m) - s += (-1) ** (l - m - t) * f2 * f3 * f4 - return math.sqrt(f1) * s - - -def _dmat(l, a, b, c, det): - D = np.zeros((2 * l + 1, 2 * l + 1), dtype=complex) - for m in range(-l, l + 1): - for n in range(-l, l + 1): - v = np.exp(1j * n * a) * np.exp(1j * m * c) * _small_d(l, m, n, b) - if det < -0.5: - v *= (-1) ** l - D[m + l, n + l] = v - return D - - -def _tmat(l): - """Complex-conjugation operator in the spherical-harmonic basis, - T[m, -m] = (-1)^m (timeinv.f).""" - T = np.zeros((2 * l + 1, 2 * l + 1), dtype=complex) - for m in range(-l, l + 1): - T[-m + l, m + l] = (-1) ** m - return T - - -def _timeinv_orbital(l, mat): - return _tmat(l) @ np.conj(mat) - - -# --- fromfile angular basis --------------------------------------------------- - -def _read_fromfile(path, l): - """Parse a dmftproj fromfile basis (each line: the coefficients of a new - basis vector in {|m,up>, |m,dn>}, m = -l..l, real/imag interleaved; '*' - marks the end of an irep). Return (P, mixing) where P = is the - transform matrix (reptrans.transmat), full 2(2l+1) for a spin-mixing basis - or the (2l+1) up/up block otherwise.""" - n = 2 * (2 * l + 1) - rows = [] - for line in open(path): - line = line.rstrip('\n') - if not line.strip(): - continue - body = line[1:] - vals = [float(x) for x in body.split()][:2 * n] - rows.append([vals[2 * k] + 1j * vals[2 * k + 1] for k in range(n)]) - if len(rows) == n: - break - R = np.array(rows) # R[i, :] = |new_i> in old basis - d = 2 * l + 1 - up_up, up_dn = R[:d, :d], R[:d, d:] - dn_up, dn_dn = R[d:, :d], R[d:, d:] - mixing = not (np.allclose(dn_dn, up_up) and - np.allclose(up_dn, 0) and np.allclose(dn_up, 0)) - P = np.conj(R) if mixing else np.conj(up_up) # = conj() - return P, mixing +# --- correlated shells ------------------------------------------------------- +def _correlated_shells(info): + """One entry per correlated atom (l_inc==2), in sort order. Each shell + carries l, basis name, its transform matrix P = and a mixing flag + (True for a spin-coupling fromfile basis). symqmc builds its symmetry + matrices from the EXACT cubic harmonics (no single-precision cast).""" + shells = [] + for isort in range(info['nsort']): + s = info['sorts'][isort] + basis = s['basis'] + for l in s['correlated_ls']: + if basis == 'fromfile': + P, mixing = read_fromfile(s['sourcefile'], l) + else: + P, mixing = reptrans(basis, l, cast=False), False + for _ in range(info['mult'][isort]): + shells.append(dict(l=l, basis=basis, P=P, mixing=mixing)) + return shells -# --- input parsing ----------------------------------------------------------- -def _read_dmftsym(path): - lines = open(path).read().split('\n') - nsym = int(lines[0].split()[0]) - perms = [[int(x) for x in lines[1 + i].split()] for i in range(nsym)] - rest = lines[1 + nsym:] - starts = [i for i, l in enumerate(rest) if 'Sym. op.' in l] - ops = [] - for k, s in enumerate(starts): - ang = rest[s + 1].split() - a, b, c = (math.radians(float(x)) for x in ang[:3]) - krotm = np.array([[float(x) for x in rest[s + 2 + r].split()] for r in range(3)]) - ops.append(dict(perm=perms[k], a=a, b=b, c=c, krotm=krotm)) - return nsym, ops +# The symqmc test reaches into these two names directly; keep them as the +# module's parsing entry points. +_read_dmftsym = read_dmftsym def _read_correlated_shells(indmftpr, struct): - """Return the list of correlated shells, one entry per correlated atom, plus - the SO flag, from case.indmftpr and case.struct multiplicities. Each shell - carries l, the basis name, its transform matrix P = and a mixing - flag (True for a spin-coupling fromfile basis).""" - raw = [l.split('!')[0].strip() for l in open(indmftpr)] - raw = [l for l in raw if l != ''] - nsort = int(raw[0].split()[0]) - mult = [int(x) for x in raw[1].split()][:nsort] - i = 3 - so = 0 - shells = [] - for isort in range(nsort): - basis = raw[i].split()[0] - i += 1 - sourcefile = None - if basis == 'fromfile': - sourcefile = os.path.join(os.path.dirname(indmftpr), raw[i]) - i += 1 - l_inc = [int(x) for x in raw[i].split()] - i += 1 - ireps = [int(x) for x in raw[i].split()] - i += 1 - correlated_ls = [l for l in range(len(l_inc)) if l_inc[l] == 2] - if any(n > 0 for n in ireps): - i += 1 # skip the correps line - if correlated_ls: - so = int(raw[i].split()[0]) # SO flag follows a correlated sort - i += 1 - for l in correlated_ls: - if basis == 'fromfile': - P, mixing = _read_fromfile(sourcefile, l) - else: - P, mixing = _reptrans(basis, l), False - for _ in range(mult[isort]): - shells.append(dict(l=l, basis=basis, P=P, mixing=mixing)) - return shells, so + info = read_indmftpr(indmftpr) + return _correlated_shells(info), info['so'] def write_symqmc(case): """Write .symqmc from .dmftsym, .indmftpr, .struct.""" - nsym, ops = _read_dmftsym(case + '.dmftsym') - shells, so = _read_correlated_shells(case + '.indmftpr', case + '.struct') + nsym, ops = read_dmftsym(case + '.dmftsym') + info = read_indmftpr(case + '.indmftpr') + shells, so = _correlated_shells(info), info['so'] natom = len(ops[0]['perm']) timeinv = [] @@ -248,9 +133,9 @@ def _nonmixing_matrix(op, shell, ti): """Spin-diagonal basis: the up/up block scaled by +-(a+g)/2, with the orbital time-reversal operator on the magnetic operations.""" l, P = shell['l'], shell['P'] - rotl = _dmat(l, op['a'], op['b'], op['c'], np.linalg.det(op['krotm'])) + rotl = dmat(l, op['a'], op['b'], op['c'], float(op['iprop'])) if ti: - rotl = _timeinv_orbital(l, rotl) + rotl = timeinv_orbital(l, rotl) rotrep = P @ rotl @ np.conj(P.T) e = np.exp(1j * _phase(op, ti) / 2) d = 2 * l + 1 @@ -261,29 +146,9 @@ def _nonmixing_matrix(op, shell, ti): def _mixing_matrix(op, shell, ti): - """Spin-coupling basis: full 2(2l+1) spinor representation. The orbital - rotation enters block-diagonal (beta=0) or block-antidiagonal (beta=pi, the - magnetic operations); the spinor time-reversal -i sigma_y (x) T is then - applied to the magnetic operations (setsym.f, timeinv.f).""" - l, P = shell['l'], shell['P'] - rotl = _dmat(l, op['a'], op['b'], op['c'], np.linalg.det(op['krotm'])) - e = np.exp(1j * _phase(op, ti) / 2) - d = 2 * l + 1 - spinrot = np.zeros((2 * d, 2 * d), dtype=complex) - if ti: # beta = pi, block-antidiagonal - spinrot[:d, d:] = e * rotl - spinrot[d:, :d] = -np.conj(e) * rotl - else: # beta = 0, block-diagonal - spinrot[:d, :d] = e * rotl - spinrot[d:, d:] = np.conj(e) * rotl - rotrep = P @ spinrot @ np.conj(P.T) - if ti: - tm = _tmat(l) - tinv = np.zeros((2 * d, 2 * d), dtype=complex) - tinv[:d, d:] = -tm - tinv[d:, :d] = tm - rotrep = (P @ tinv @ P.T) @ np.conj(rotrep) - return rotrep + """Spin-coupling basis: full 2(2l+1) spinor representation (setsym.f, + timeinv.f), shared with sympar via _dmftproj.mixing_rotrep.""" + return mixing_rotrep(op, shell['l'], shell['P'], bool(ti)) def _format_matrix(mat): diff --git a/test/python/wien2k/CMakeLists.txt b/test/python/wien2k/CMakeLists.txt index 1d7f454..18fb4e1 100644 --- a/test/python/wien2k/CMakeLists.txt +++ b/test/python/wien2k/CMakeLists.txt @@ -80,3 +80,15 @@ add_test(NAME Py_wien2k_kpath_labels WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}) set_property(TEST Py_wien2k_kpath_labels APPEND PROPERTY ENVIRONMENT PYTHONPATH=${PROJECT_BINARY_DIR}/python:$ENV{PYTHONPATH} ${SANITIZER_RT_PRELOAD}) + +add_test(NAME Py_wien2k_dmftproj_common_python + COMMAND ${TRIQS_PYTHON_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/wien2k_dmftproj_common_python.py + WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}) +set_property(TEST Py_wien2k_dmftproj_common_python APPEND PROPERTY ENVIRONMENT + PYTHONPATH=${PROJECT_BINARY_DIR}/python:$ENV{PYTHONPATH} ${SANITIZER_RT_PRELOAD}) + +add_test(NAME Py_wien2k_outband_python + COMMAND ${TRIQS_PYTHON_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/wien2k_outband_python.py + WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}) +set_property(TEST Py_wien2k_outband_python APPEND PROPERTY ENVIRONMENT + PYTHONPATH=${PROJECT_BINARY_DIR}/python:$ENV{PYTHONPATH} ${SANITIZER_RT_PRELOAD}) diff --git a/test/python/wien2k/CaOs2_band.almblmdn.gz b/test/python/wien2k/CaOs2_band.almblmdn.gz new file mode 100644 index 0000000000000000000000000000000000000000..0329e742b78dd946c0adfb4d5030ea29aa951b42 GIT binary patch literal 234368 zcmV((K;XY0iwFo6bunrH14Cg?b22VrY;9s}ZDei$jJ-*+Zb`DG)n^pZ1WCU~tS%Zf zZv$ZzbP+-5Fn>Y6WopHa^a#HXcuBhZKL0Mv)U;T|zy9^FR)6OCpAf>o_@DpfU-y6F z`+v#ye+fUWCi_ogN~P5tP$oz0BXgLP-Dqx57`FF{U|dvi~Q9y8hL# z@DpchJ@=eT%e9_A%LT25mO`wv)S3SF7Q;{NZHAdriZ!?Cf7bqaDan2@<=AQ*q3^5b zPae6AoCc3l^8b9dLC;iT>7j<+O6PL^tNd^O)&KE-{_B5#{>i`W*8lJS>;L?1c zsrzgE;|0lHY3ZZXlKxi})M~n75e|AA@DckDE^AEp+ZOUm|yZ2Q8Xld95#lAv{7HHBRT+nRIm6WIb zO8ui}Xso>s^?Kxxllh?`xvDe-$ zzW(6_X^a+9w=2s(@9A|xvu$d@HU80lunStTAfCsZ<4+c!T~KBWY1sFUe|ABzb0f3g 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zv8y2^89Wbe?loj8MOT1>O9xSS18WRbD6tOyAGPK7d%zV4+Uru*+hW_j0=-OIF=^h3 zAaRJ|w0Jk#eI1qZVP<9BB27N>HoE-@JwA{xd;6RW=OZ!1I;wSWnS#nZw=(_Fv!@>; z4-H(u#Y)yhMbg6f467jFBwIulL%-^@pXZDh5*ONYyByY& zmsz+i-6bc!DH}*iWx)-;A5Bj^NJ#Uv3c%fasmsdu$D?{SM(&w~Z#PAAD;qVmie7WA zKm4E9hw=9Uo`{^)~B5ajuOuf0zFDT!IZ1)vuKGnoAJZerpN^$5C z6~7)w0az4hTPB_+343`L7!#NZY$jgwTArMD{mu=a<2*CAJ|#Sxsf3eW9gEdV%rQ$p z(IfytqlRQ`local\n' + '1\n1 0 0\n0 1 0\n0 0 1\n0 0 0 1\n' + '2\n1 0 0\n0 1 0\n0 0 1\n90 0 0 1\n') + _, _, refs = dp.read_dmftsym(path, rotloc=True) + assert len(refs) == 2 + np.testing.assert_allclose(refs[1]['a'], np.pi / 2, atol=1e-14, rtol=0) + + # A tiny but nonzero spin coupling must retain the full spinor basis. + theta = 1e-9 + basis = np.eye(6) + basis[0, 0] = basis[3, 3] = np.cos(theta) + basis[0, 3], basis[3, 0] = np.sin(theta), -np.sin(theta) + path = os.path.join(tmp, 'basis.dat') + with open(path, 'w') as fh: + for row in basis: + fh.write(' ' + ' '.join(f'{value:.17E} 0' for value in row).replace('E', 'D') + '\n') + transform, mixing = dp.read_fromfile(path, 1) + assert mixing and transform.shape == (6, 6) + np.testing.assert_array_equal(transform, basis.conjugate()) + + # Each correlated l with an explicit irep owns its own correps record. + path = os.path.join(tmp, 'multi.indmftpr') + with open(path, 'w') as fh: + fh.write('1\n1\n2\ncomplex\n0 2 2\n0 1 1\n1\n1\n1\n-2 3\n') + parsed = dp.read_indmftpr(path) + assert parsed['so'] == 1 and parsed['sorts'][0]['correlated_ls'] == [1, 2] + + # Selecting individual irreps is not implemented: do not silently export + # the entire shell in place of the requested correlated subspace. + with open(path, 'w') as fh: + fh.write('1\n1\n2\ncubic\n0 0 2\n0 0 2\n10\n1\n-2 3\n') + try: + dp.read_indmftpr(path) + except NotImplementedError as error: + assert 'irreducible' in str(error) + else: + raise AssertionError('split correlated shell was silently accepted') + + # The input lacks the cross overlaps needed for two local orbitals; + # the native implementation rejects this case as well. + path = os.path.join(tmp, 'multi.almblm') + with open(path, 'w') as fh: + fh.write('1\n1\n2\n0\n1\n2\n') + try: + dp.read_almblm(path, dict(nsort=1, lmax=0, mult=[1])) + except NotImplementedError as error: + assert 'local orbital' in str(error) + else: + raise AssertionError('multiple local orbitals were silently accepted') + print('wien2k_dmftproj_common: ok') diff --git a/test/python/wien2k/wien2k_outband_python.py b/test/python/wien2k/wien2k_outband_python.py index 823580b..a05fa66 100644 --- a/test/python/wien2k/wien2k_outband_python.py +++ b/test/python/wien2k/wien2k_outband_python.py @@ -80,6 +80,15 @@ def _check(case): outband.write_outband(os.path.join(tmp, case)) with gzip.open(os.path.join(HERE, f'{case}.outband.gz'), 'rt') as fh: _compare(os.path.join(tmp, f'{case}.outband'), fh.readlines()) + with open(os.path.join(tmp, f'{case}.klist_band'), 'w') as fh: + fh.write('GAMMA 0 0 0 8 2.0\nX 4 0 0 8 2.0\nEND\n') + assert outband.read_k_list(os.path.join(tmp, f'{case}.klist_band')) == (2, [(1, 'GAMMA'), (2, 'X')]) + try: + outband.write_outband(os.path.join(tmp, case)) + except ValueError as exc: + assert 'k-point counts differ' in str(exc) + else: + raise AssertionError('inconsistent band-path dimensions must be rejected') finally: shutil.rmtree(tmp) diff --git a/test/python/wien2k/wien2k_parproj_python.py b/test/python/wien2k/wien2k_parproj_python.py index 6d38af3..a759fae 100644 --- a/test/python/wien2k/wien2k_parproj_python.py +++ b/test/python/wien2k/wien2k_parproj_python.py @@ -41,11 +41,18 @@ def _compare(got_path, ref_lines): np.testing.assert_allclose(a, b, atol=1e-11, rtol=0, equal_nan=False) -def _check(case): +def _check(case, mode=0): tmp = tempfile.mkdtemp() try: shutil.copy(os.path.join(HERE, f'{case}.indmftpr'), os.path.join(tmp, f'{case}.indmftpr')) + if mode: + path = os.path.join(tmp, f'{case}.indmftpr') + with open(path) as fh: + lines = fh.read().splitlines() + lines[-1] = lines[-1] + ' 1' if mode == 1 else '60 76 2' + with open(path, 'w') as fh: + fh.write('\n'.join(lines) + '\n') shutil.copy(os.path.join(HERE, 'jbasis_d.dat'), os.path.join(tmp, 'jbasis_d.dat')) for ext in ('struct', 'dmftsym'): shutil.copy(os.path.join(HERE, f'CaOs2.{ext}'), @@ -73,6 +80,10 @@ def _check(case): _check('CaOs2_partial') _check('CaOs2_jbasis_full') +# All definitions select bands 60..76 here; the partial projectors and +# below-window density must match the native energy-window reference. +_check('CaOs2_partial', mode=1) +_check('CaOs2_partial', mode=2) print('wien2k_parproj_python: ok') From 6429f83f74ee3ddd5fa26a48cd9a089dcc95aa89 Mon Sep 17 00:00:00 2001 From: Christopher Albert Date: Tue, 16 Jun 2026 19:36:53 +0200 Subject: [PATCH 13/24] Port and verify non-spin-orbit dmftproj paths --- python/triqs_dftkit/wien2k/_dmftproj.py | 6 +- python/triqs_dftkit/wien2k/ctqmcout.py | 74 +++++++---- python/triqs_dftkit/wien2k/parproj.py | 123 ++++++++++++++---- python/triqs_dftkit/wien2k/sympar.py | 17 ++- python/triqs_dftkit/wien2k/symqmc.py | 55 ++++++-- test/python/wien2k/CMakeLists.txt | 13 ++ test/python/wien2k/CaOs2_noso.almblmdn.gz | Bin 0 -> 283940 bytes test/python/wien2k/CaOs2_noso.almblmup.gz | Bin 0 -> 284117 bytes test/python/wien2k/CaOs2_noso.ctqmcout.gz | Bin 0 -> 27136 bytes test/python/wien2k/CaOs2_noso.indmftpr | 11 ++ test/python/wien2k/CaOs2_noso.symqmc.gz | Bin 0 -> 986 bytes .../python/wien2k/CaOs2_noso_partial.indmftpr | 11 ++ .../wien2k/CaOs2_noso_partial.parproj.gz | Bin 0 -> 69098 bytes .../wien2k/CaOs2_noso_partial.sympar.gz | Bin 0 -> 1923 bytes test/python/wien2k/wien2k_noso_python.py | 97 ++++++++++++++ test/python/wien2k/wien2k_sympar_python.py | 2 +- test/python/wien2k/wien2k_symqmc_mixing.py | 2 +- 17 files changed, 347 insertions(+), 64 deletions(-) create mode 100644 test/python/wien2k/CaOs2_noso.almblmdn.gz create mode 100644 test/python/wien2k/CaOs2_noso.almblmup.gz create mode 100644 test/python/wien2k/CaOs2_noso.ctqmcout.gz create mode 100644 test/python/wien2k/CaOs2_noso.indmftpr create mode 100644 test/python/wien2k/CaOs2_noso.symqmc.gz create mode 100644 test/python/wien2k/CaOs2_noso_partial.indmftpr create mode 100644 test/python/wien2k/CaOs2_noso_partial.parproj.gz create mode 100644 test/python/wien2k/CaOs2_noso_partial.sympar.gz create mode 100644 test/python/wien2k/wien2k_noso_python.py diff --git a/python/triqs_dftkit/wien2k/_dmftproj.py b/python/triqs_dftkit/wien2k/_dmftproj.py index ed90268..b83774f 100644 --- a/python/triqs_dftkit/wien2k/_dmftproj.py +++ b/python/triqs_dftkit/wien2k/_dmftproj.py @@ -560,7 +560,7 @@ def require_identity_struct(case): def validate_so_windows(spins, info, windows, below=None): """Require valid selected windows and the same absolute bands in both spins.""" if len(spins) != 2: - raise ValueError('spin-orbit projectors require both up and down almblm files') + raise ValueError('two-spin projectors require both up and down almblm files') bw = band_index_window(info, spins) if info['proj_mode'] else None for spin in spins[1:]: if spin['nk'] != spins[0]['nk']: @@ -569,11 +569,11 @@ def validate_so_windows(spins, info, windows, below=None): selected = (select_window(kp['nbmin'], kp['nbmax'], kp['eband'], info['e_bot'], info['e_top']) if bw is None else select_band_window(kp['nbmin'], kp['nbmax'], *bw)) if selected != windows[ik]: - raise ValueError('spin-orbit run requires identical up/dn band windows') + raise ValueError('projector run requires identical up/dn band windows') if below is not None: lower = (select_window(kp['nbmin'], kp['nbmax'], kp['eband'], -1e6, info['e_bot']) if bw is None else select_band_window(kp['nbmin'], kp['nbmax'], 1, bw[0] - 1)) if lower != below[ik]: - raise ValueError('spin-orbit run requires identical up/dn below-window bands') + raise ValueError('projector run requires identical up/dn below-window bands') if not all(incl and lo <= hi for incl, lo, hi in windows): raise ValueError('projectors require a nonempty included window at every k-point') diff --git a/python/triqs_dftkit/wien2k/ctqmcout.py b/python/triqs_dftkit/wien2k/ctqmcout.py index 44e7fb1..df1a3c0 100644 --- a/python/triqs_dftkit/wien2k/ctqmcout.py +++ b/python/triqs_dftkit/wien2k/ctqmcout.py @@ -113,18 +113,23 @@ def _build_orbs(info): # --- Rloc spinor representation (set_rotloc.f / setsym.f) --------------------- -def _rloc_rotrep(op, l, transmat): - """rotloc%rotrep(l)%mat, the 2(2l+1) spinor rotation in the new basis for a - non-mixing SO shell, with identity struct local rotation (rotloc_ref - Euler = 0). rotloc%rotl = blkdiag(ephase*D, conj(ephase)*D) with - D = D(R[isym])_{lm}, ephase = exp(i*phase/2); rotrep = S rotl S^H, - S = blkdiag(transmat, transmat). Returns (rotrep, timeinv).""" +def _rloc_rotrep(op, l, transmat, ifSO): + """rotloc%rotrep(l)%mat, the Rloc rotation in the new basis for a non-mixing + shell, with identity struct local rotation (rotloc_ref Euler = 0). + + Under SO it is the 2(2l+1) spinor rotation: rotloc%rotl = + blkdiag(ephase*D, conj(ephase)*D), rotrep = S rotl S^H, S = + blkdiag(transmat, transmat). Without SO srot%timeinv is always false, there + is no spin phase, and it reduces to the bare (2l+1) transmat D transmat^H + (set_rotloc.f non-SO branch). Returns (rotrep, timeinv).""" a, b, g, iprop = op['a'], op['b'], op['g'], op['iprop'] + D = dmat(l, a, b, g, float(iprop)) + if not ifSO: + return transmat @ D @ np.conj(transmat.T), False krotm = op['krotm'] det2 = krotm[0, 0] * krotm[1, 1] - krotm[0, 1] * krotm[1, 0] timeinv = det2 < 0.0 phase = (g - a) if timeinv else (a + g) - D = dmat(l, a, b, g, float(iprop)) if timeinv: D = tmat(l) @ np.conj(D) # setsym.f:320-326 orbital time reversal ephase = np.exp(1j * phase / 2) @@ -154,8 +159,6 @@ def write_ctqmcout(case): """Read .almblm{up,dn}, .indmftpr, .struct, .dmftsym and write .ctqmcout in the dmftproj format.""" info = read_indmftpr(case + '.indmftpr') - if not info['so']: - raise NotImplementedError('non-spin-orbit projectors are not implemented yet') require_identity_struct(case) nsym, ops, rotloc_ref = read_dmftsym(case + '.dmftsym', rotloc=True) @@ -205,7 +208,10 @@ def write_ctqmcout(case): win_below.append(select_band_window( kp['nbmin'], kp['nbmax'], 1, bw[0] - 1)) - validate_so_windows(spins, info, windows, win_below) + if ifSO or len(spins) == 2: + validate_so_windows(spins, info, windows, win_below) + elif not all(window[0] and window[1] <= window[2] for window in windows): + raise ValueError('projectors require a nonempty included window at every k-point') # qbbot: point integration over bands below e_bot, is=1 only under SO qbbot = 0.0 @@ -226,6 +232,8 @@ def write_ctqmcout(case): info['sorts'][cr['sort'] - 1]['sourcefile'], cr['l']) else: transmats[key], mixing[key] = reptrans(cr['basis'], cr['l']), False + if not ifSO and any(mixing.values()): + raise NotImplementedError('spin-mixing bases require spin-orbit coupling') # rotloc Euler angles per crorb: the symmetry op mapping the representative # atom of the sort onto this atom (set_rotloc.f). With identity struct @@ -281,10 +289,17 @@ def write_ctqmcout(case): for ispin in range(ns): mat_rep[(icr, ik, ispin)] = transmat @ spin_blocks[ispin] - # Loewdin: per k stack all crorb rows. A mixing crorb contributes its full - # 2(2l+1) block once (is=1 only); a non-mixing one the two (2l+1) spin - # blocks (orthogonal_wannier_SO ndim layout). - for ik in range(nk): + # Loewdin orthonormalization. Under SO (orthogonal_wannier_SO) the up+dn + # blocks of each crorb are stacked together and a single overlap is + # orthonormalized per k. Without SO (orthogonal_wannier) spin is a good + # quantum number, so each spin is orthonormalized independently over the + # stack of (2l+1)-wide crorb blocks of that spin. + if ifSO: + ortho_groups = [[(ik, None)] for ik in range(nk)] + else: + ortho_groups = [[(ik, ispin)] for ik in range(nk) for ispin in range(ns)] + for group in ortho_groups: + (ik, gspin) = group[0] incl, nb_bot, nb_top = windows[ik] if not incl: continue @@ -292,15 +307,18 @@ def write_ctqmcout(case): layout = [] # (key, nrows) for icr, cr in enumerate(crorbs): l = cr['l'] - if mixing[(l, cr['sort'])]: + if ifSO and mixing[(l, cr['sort'])]: blocks.append(mat_rep[(icr, ik)]) layout.append(((icr, ik), 2 * (2 * l + 1))) - else: + elif ifSO: for ispin in range(ns): blocks.append(mat_rep[(icr, ik, ispin)]) layout.append(((icr, ik, ispin), 2 * l + 1)) + else: + blocks.append(mat_rep[(icr, ik, gspin)]) + layout.append(((icr, ik, gspin), 2 * l + 1)) D = np.vstack(blocks) # ndim x nbnd - # match the Fortran's exact BLAS calls (orthogonal_wannier_SO): the + # match the Fortran's exact BLAS calls (orthogonal_wannier[_SO]): the # near-singular O^{-1/2} amplifies any last-bit difference, so use the # identical ZGEMM trans flags rather than numpy's conj-transpose copies. O = zgemm(1.0, D, D, trans_b=2) # ZGEMM('N','C'): D @ D^H @@ -322,7 +340,7 @@ def write_ctqmcout(case): l, rotloc_ref[cr['sort'] - 1], ops, cr['atom'], iref, transmat)) else: op = next(o for o in ops if o['perm'][iref - 1] == cr['atom']) - rloc_blocks.append(_rloc_rotrep(op, l, transmat)) + rloc_blocks.append(_rloc_rotrep(op, l, transmat, ifSO)) # ---- write ---- with open(case + '.ctqmcout', 'w') as f: @@ -343,15 +361,18 @@ def write_ctqmcout(case): l = cr['l'] size = 2 * (2 * l + 1) if ifSO else 2 * l + 1 f.write('%6d %6d %6d %6d %6d %6d \n' % - (cr['atom'], cr['sort'], l, size, 1, 1)) + (cr['atom'], cr['sort'], l, size, 1 if ifSO else 0, 1)) - # Rloc block per crorb (non-mixing SP+SO whole shell) + # Rloc block per crorb. SO writes the 2*(2l+1) spinor whole shell; + # non-SO the bare (2l+1) shell. The time-reversal flag follows under + # SO always, under non-SO only when ifSP (outputqmc.f:347-351). for rotrep, timeinv in rloc_blocks: for m in range(rotrep.shape[0]): write_row(f, rotrep[m, :].real) for m in range(rotrep.shape[0]): write_row(f, rotrep[m, :].imag) - f.write('%6d\n' % (1 if timeinv else 0)) + if ifSO or ifSP: + f.write('%6d\n' % (1 if timeinv else 0)) # complex-harmonics -> basis transform block (crorb%first only). Mixing # writes the full 2(2l+1) transmat; non-mixing the spin block-diagonal. @@ -363,14 +384,17 @@ def write_ctqmcout(case): d = 2 * l + 1 if mixing[(l, cr['sort'])]: spinrot = transmat - else: + elif ifSO: spinrot = np.zeros((2 * d, 2 * d), dtype=complex) spinrot[:d, :d] = transmat spinrot[d:, d:] = transmat - f.write('%6d %6d \n' % (1, 2 * d)) - for m in range(2 * d): + else: + spinrot = transmat # bare (2l+1) transform, non-SO + dim = spinrot.shape[0] + f.write('%6d %6d \n' % (1, dim)) + for m in range(dim): write_row(f, spinrot[m, :].real) - for m in range(2 * d): + for m in range(dim): write_row(f, spinrot[m, :].imag) # number of bands per k (skip is=2 under SO) diff --git a/python/triqs_dftkit/wien2k/parproj.py b/python/triqs_dftkit/wien2k/parproj.py index fd97004..48c4a57 100644 --- a/python/triqs_dftkit/wien2k/parproj.py +++ b/python/triqs_dftkit/wien2k/parproj.py @@ -138,6 +138,18 @@ def _srot_rotrep_nonmixing(op, l, transmat, ifSP, ifSO): # --- rotloc rotrep (set_rotloc.f) under SP+SO, non-mixing -------------------- +def _rotloc_rotrep_nonso(orb, ops, info, transmat): + """rotloc(iatom)%rotrep(l)%mat without SO: the bare (2l+1) Rloc rotation in + the new basis, transmat D(Rloc)_{lm} transmat^H with D(Rloc) the symmetry op + mapping the sort representative onto this atom (set_rotloc.f non-SO branch). + srot%timeinv is always false under non-SO, so timeinv=False.""" + l = orb['l'] + iref = sum(info['mult'][:orb['sort'] - 1]) + 1 + op = next(o for o in ops if o['perm'][iref - 1] == orb['atom']) + D = dmat(l, op['a'], op['b'], op['g'], float(op['iprop'])) + return transmat @ D @ np.conj(transmat.T), False + + def _rotloc_rotrep_so(orb, ops, info, ref, transmat, mixing): """rotloc(iatom)%rotrep(l)%mat, the full 2*(2l+1) Rloc spinor rotation in the new basis under SP+SO (set_rotloc.f), plus timeinv flag. @@ -367,6 +379,43 @@ def _symmetrize_densmat(orbs, info, ops, nsym, srot_rotreps, dens_raw, ns, return out +def _symmetrize_densmat_nonso(orbs, info, ops, nsym, srot_rotreps, dens_raw): + """symmetrize_mat for the non-SO non-mixing path (symmetrize_mat.f:196-262, + nsp=2). Only the two diagonal blocks (up/up, dn/dn) exist; srot%timeinv is + always false so the ephase phase factors are 1. Each block is summed over + symmetry ops as rotrep block rotrep^H, equivalent atoms scattering via the + permutation, divided by nsym. Returns per-atom [up/up, dn/dn].""" + out = {} + isort_groups = {} + for o in orbs: + isort_groups.setdefault((o['sort'], o['l']), []).append(o) + for (isrt, l), group in isort_groups.items(): + d = 2 * l + 1 + mult = len(group) + sym = [[np.zeros((d, d), dtype=complex) for _ in range(2)] + for _ in range(mult)] + for imult in range(mult): + iatom = group[imult]['atom'] + for isym in range(nsym): + op = ops[isym] + rotrep, _, _ = srot_rotreps[(l, isrt, isym)] + jorb = op['perm'][iatom - 1] - iatom + imult + for iss in range(2): + blk = dens_raw[(iatom, l)][iss] + sym[jorb][iss] += rotrep @ (blk @ np.conj(rotrep.T)) + for imult in range(mult): + iatom = group[imult]['atom'] + out[(iatom, l)] = [sym[imult][k] / nsym for k in range(2)] + return out + + +def _rotdens_densmat_nonso(blocks, rotrep_loc): + """rotdens_mat for the non-SO non-mixing path (rot_dens.f:197-228, nsp=2): + each (2l+1) spin block is rotated as conj(Rloc^T) D Rloc with the bare + (2l+1) rotloc rotrep (timeinv always false). Returns [up/up, dn/dn].""" + return [np.conj(rotrep_loc.T) @ (blk @ rotrep_loc) for blk in blocks] + + def _rotdens_densmat(orb, blocks, rotrep_loc, timeinv): """rotdens_mat for non-mixing SP+SO (rot_dens.f:151-193): assemble the four blocks into a 2*(2l+1) matrix, apply inverse(Rloc) D Rloc, return it as the @@ -393,8 +442,6 @@ def write_parproj(case): """Read .almblm{up,dn}, .indmftpr, .struct, .dmftsym and write .parproj in the dmftproj format.""" info = read_indmftpr(case + '.indmftpr') - if not info['so']: - raise NotImplementedError('non-spin-orbit projectors are not implemented yet') require_identity_struct(case) nsym, ops, rotloc_ref = read_dmftsym(case + '.dmftsym', rotloc=True) @@ -433,7 +480,10 @@ def write_parproj(case): windows.append(select_band_window(kp['nbmin'], kp['nbmax'], *bw)) below_windows.append(select_band_window(kp['nbmin'], kp['nbmax'], 1, bw[0] - 1)) - validate_so_windows(spins, info, windows, below_windows) + if ifSO or len(spins) == 2: + validate_so_windows(spins, info, windows, below_windows) + elif not all(window[0] and window[1] <= window[2] for window in windows): + raise ValueError('projectors require a nonempty included window at every k-point') transmats = {} mixing = {} @@ -444,6 +494,8 @@ def write_parproj(case): info['sorts'][o['sort'] - 1]['sourcefile'], o['l']) else: transmats[key], mixing[key] = reptrans(o['basis'], o['l']), False + if not ifSO and any(mixing.values()): + raise NotImplementedError('spin-mixing bases require spin-orbit coupling') # rot_projectmat local rotation: the op mapping the representative atom of # the sort onto this atom (set_projections.f via rot_projectmat). @@ -477,12 +529,18 @@ def write_parproj(case): rotloc_rotrep = {} for o in orbs: transmat = transmats[(o['l'], o['sort'])] - ref = rotloc_ref[o['sort'] - 1] - rotloc_rotrep[(o['atom'], o['l'])] = _rotloc_rotrep_so( - o, ops, info, ref, transmat, mixing[(o['l'], o['sort'])]) + if not ifSO: + rotloc_rotrep[(o['atom'], o['l'])] = _rotloc_rotrep_nonso( + o, ops, info, transmat) + else: + ref = rotloc_ref[o['sort'] - 1] + rotloc_rotrep[(o['atom'], o['l'])] = _rotloc_rotrep_so( + o, ops, info, ref, transmat, mixing[(o['l'], o['sort'])]) # ---- density matrices: raw -> symmetrize -> rotdens ---- - # Non-mixing sorts use the 4-block path; mixing sorts the single-block path. + # Non-mixing sorts use the block path; mixing sorts the single-block path. + # Under SO each non-mixing density is the 2*(2l+1) 4-block matrix; without + # SO it is two independent (2l+1) spin blocks (density.f nsp=2 path). nonmix_orbs = [o for o in orbs if not mixing[(o['l'], o['sort'])]] densprint = {} @@ -496,12 +554,22 @@ def write_parproj(case): dens_raw = {(o['atom'], o['l']): _orbital_densmat_blocks( o, info, spins, ns, below_windows, matn_reps_full) for o in nonmix_orbs} - dens_sym = _symmetrize_densmat(nonmix_orbs, info, ops, nsym, - srot_rotreps, dens_raw, ns, ifSP, ifSO) - for o in nonmix_orbs: - rotrep_loc, timeinv = rotloc_rotrep[(o['atom'], o['l'])] - densprint[(o['atom'], o['l'])] = _rotdens_densmat( - o, dens_sym[(o['atom'], o['l'])], rotrep_loc, timeinv) + if ifSO: + dens_sym = _symmetrize_densmat(nonmix_orbs, info, ops, nsym, + srot_rotreps, dens_raw, ns, ifSP, ifSO) + for o in nonmix_orbs: + key = (o['atom'], o['l']) + rotrep_loc, timeinv = rotloc_rotrep[key] + densprint[key] = _rotdens_densmat( + o, dens_sym[key], rotrep_loc, timeinv) + else: + dens_sym = _symmetrize_densmat_nonso(nonmix_orbs, info, ops, nsym, + srot_rotreps, dens_raw) + for o in nonmix_orbs: + key = (o['atom'], o['l']) + rotrep_loc, _ = rotloc_rotrep[key] + densprint[key] = _rotdens_densmat_nonso( + dens_sym[key], rotrep_loc) mixing_groups = {} for o in orbs: @@ -554,18 +622,29 @@ def write_parproj(case): for mi in range(2 * l + 1): write_row(f, P[mi, :].imag) - # (B) density matrix, SP+SO 2*(2l+1) (outputqmc.f:1012-1066). + # (B) density matrix (outputqmc.f:1012-1066). SO writes the single + # 2*(2l+1) block; mixing too; non-SO the two (2l+1) spin blocks + # (each real then imag, per spin, outputqmc.f:1052-1064). dp = densprint[(atom, l)] - for m in range(2 * (2 * l + 1)): - write_row(f, dp[m, :].real) - for m in range(2 * (2 * l + 1)): - write_row(f, dp[m, :].imag) - - # (C) Rloc rotrep, SP+SO 2*(2l+1) (outputqmc.f:1130-1177). + if ifSO or ismix: + for m in range(2 * (2 * l + 1)): + write_row(f, dp[m, :].real) + for m in range(2 * (2 * l + 1)): + write_row(f, dp[m, :].imag) + else: + for ispin in range(ns): + for m in range(2 * l + 1): + write_row(f, dp[ispin][m, :].real) + for ispin in range(ns): + for m in range(2 * l + 1): + write_row(f, dp[ispin][m, :].imag) + + # (C) Rloc rotrep (outputqmc.f:1130-1177). SO/mixing 2*(2l+1); + # non-SO bare (2l+1). The time-reversal flag follows under ifSP. rotrep_loc, timeinv = rotloc_rotrep[(atom, l)] - for m in range(2 * (2 * l + 1)): + for m in range(rotrep_loc.shape[0]): write_row(f, rotrep_loc[m, :].real) - for m in range(2 * (2 * l + 1)): + for m in range(rotrep_loc.shape[0]): write_row(f, rotrep_loc[m, :].imag) if ifSP: f.write('%6d\n' % (1 if timeinv else 0)) diff --git a/python/triqs_dftkit/wien2k/sympar.py b/python/triqs_dftkit/wien2k/sympar.py index 68e8ebc..dddd7dc 100644 --- a/python/triqs_dftkit/wien2k/sympar.py +++ b/python/triqs_dftkit/wien2k/sympar.py @@ -106,12 +106,23 @@ def _nonmixing_matrix(op, shell, ti): return mat -def _shell_matrix(op, shell, ti): +def _nonmixing_orbital(op, shell): + """Non-SO spin-diagonal basis: the bare (2l+1) representation + P D(R)_{lm} P^H (setsym.f non-SO branch, outputqmc.f:1342-1349). Under + non-SO srot%timeinv is always false, so no time-reversal or phase.""" + l, P = shell['l'], shell['P'] + rotl = dmat(l, op['a'], op['b'], op['c'], float(op['iprop'])) + return P @ rotl @ np.conj(P.T) + + +def _shell_matrix(op, shell, ti, ifSO): l = shell['l'] if l == 0: return _l0_matrix(op, ti) if shell['mixing']: return mixing_rotrep(op, l, shell['P'], bool(ti)) + if not ifSO: + return _nonmixing_orbital(op, shell) return _nonmixing_matrix(op, shell, ti) @@ -132,8 +143,6 @@ def write_sympar(case): timeflag line and 2*(2l+1)-wide block-diag spinor matrices; the paramagnetic time-reversal tail is written only when .not.ifSP.""" info = read_indmftpr(case + '.indmftpr') - if not info['so']: - raise NotImplementedError('non-spin-orbit sympar is not implemented yet') shells, so = _included_shells(info), info['so'] nsym, ops = read_dmftsym(case + '.dmftsym') natom = len(ops[0]['perm']) @@ -163,7 +172,7 @@ def write_sympar(case): f.write(fmt(1.0) + '\n') f.write(fmt(0.0) + '\n') continue - _write_matrix(f, _shell_matrix(op, sh, ti)) + _write_matrix(f, _shell_matrix(op, sh, ti, ifSO)) if not ifSP: for sh in shells: diff --git a/python/triqs_dftkit/wien2k/symqmc.py b/python/triqs_dftkit/wien2k/symqmc.py index 0e5a008..600209d 100644 --- a/python/triqs_dftkit/wien2k/symqmc.py +++ b/python/triqs_dftkit/wien2k/symqmc.py @@ -48,10 +48,12 @@ this double-precision generator, whose cubic d basis uses exact coefficients. """ +import os + import numpy as np from ._dmftproj import (dmat, mixing_rotrep, read_dmftsym, read_fromfile, - read_indmftpr, reptrans, timeinv_orbital) + read_indmftpr, reptrans, timeinv_orbital, tmat) # --- correlated shells ------------------------------------------------------- @@ -86,35 +88,63 @@ def _read_correlated_shells(indmftpr, struct): def write_symqmc(case): - """Write .symqmc from .dmftsym, .indmftpr, .struct.""" + """Write .symqmc from .dmftsym, .indmftpr, .struct. + + ifSO comes from the indmftpr SO flag; ifSP from the presence of + .almblm{up,dn} (ifSO => ifSP). With SO the matrices are the 2*(2l+1) + block-diag spinor representation and a timeflag line is written; without SO + they are the bare (2l+1) representation, with a timeflag line (all zero) + only when ifSP. The paramagnetic time-reversal tail follows when .not.ifSP.""" nsym, ops = read_dmftsym(case + '.dmftsym') info = read_indmftpr(case + '.indmftpr') shells, so = _correlated_shells(info), info['so'] natom = len(ops[0]['perm']) + ifSO = bool(so) + ifSP = (os.path.exists(case + '.almblmup') + and os.path.exists(case + '.almblmdn')) or ifSO + timeinv = [] for op in ops: det2 = op['krotm'][0, 0] * op['krotm'][1, 1] - op['krotm'][0, 1] * op['krotm'][1, 0] - timeinv.append(1 if (so and det2 < 0.0) else 0) + timeinv.append(1 if (ifSO and det2 < 0.0) else 0) with open(case + '.symqmc', 'w') as f: f.write('%6d %6d\n' % (nsym, natom)) for op in ops: f.write(''.join('%6d ' % p for p in op['perm']) + '\n') - if so: + if ifSP: f.write(''.join('%6d ' % t for t in timeinv) + '\n') for isym, op in enumerate(ops): for sh in shells: - f.write(_format_matrix(_shell_matrix(op, sh, timeinv[isym]))) + f.write(_format_matrix(_shell_matrix(op, sh, timeinv[isym], ifSO))) + if not ifSP: + for sh in shells: + f.write(_format_matrix(_time_op_matrix(sh))) + + +def _time_op_matrix(shell): + """Paramagnetic time-reversal operator for one correlated shell (.not.ifSP, + outputqmc.f:835-887): the (2l+1) operator P T P^T in the new basis; the s + shell reduces to the 1x1 identity.""" + l = shell['l'] + if l == 0: + return np.array([[1.0 + 0j]], dtype=complex) + P = shell['P'] + return (P @ tmat(l) @ P.T) @ np.eye(2 * l + 1, dtype=complex) -def _shell_matrix(op, shell, ti): - """Spinor symmetry matrix for one correlated shell under one operation.""" +def _shell_matrix(op, shell, ti, ifSO): + """Symmetry matrix for one correlated shell under one operation: the + 2*(2l+1) block-diag spinor representation under SO, the bare (2l+1) + representation otherwise.""" l = shell['l'] if l == 0: - return _l0_matrix(op, ti) + return _l0_matrix(op, ti) if ifSO else np.array([[1.0 + 0j]], dtype=complex) if shell['mixing']: return _mixing_matrix(op, shell, ti) + if not ifSO: + return _nonmixing_orbital(op, shell) return _nonmixing_matrix(op, shell, ti) @@ -145,6 +175,15 @@ def _nonmixing_matrix(op, shell, ti): return mat +def _nonmixing_orbital(op, shell): + """Non-SO spin-diagonal basis: the bare (2l+1) representation + P D(R)_{lm} P^H (setsym.f non-SO branch). Under non-SO srot%timeinv is + always false, so no orbital time-reversal or spin phase enters.""" + l, P = shell['l'], shell['P'] + rotl = dmat(l, op['a'], op['b'], op['c'], float(op['iprop'])) + return P @ rotl @ np.conj(P.T) + + def _mixing_matrix(op, shell, ti): """Spin-coupling basis: full 2(2l+1) spinor representation (setsym.f, timeinv.f), shared with sympar via _dmftproj.mixing_rotrep.""" diff --git a/test/python/wien2k/CMakeLists.txt b/test/python/wien2k/CMakeLists.txt index 18fb4e1..28636c0 100644 --- a/test/python/wien2k/CMakeLists.txt +++ b/test/python/wien2k/CMakeLists.txt @@ -92,3 +92,16 @@ add_test(NAME Py_wien2k_outband_python WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}) set_property(TEST Py_wien2k_outband_python APPEND PROPERTY ENVIRONMENT PYTHONPATH=${PROJECT_BINARY_DIR}/python:$ENV{PYTHONPATH} ${SANITIZER_RT_PRELOAD}) + +# Pure-Python generators on the non-spin-orbit path (ifSO=0, the common DMFT +# case): dmftproj writes (2l+1) matrices, per-spin orthonormalization. Validated +# against the precision-fixed dmftproj run without -so. Reuses CaOs2.struct/dmftsym. +file(COPY CaOs2_noso.indmftpr CaOs2_noso.almblmup.gz CaOs2_noso.almblmdn.gz + CaOs2_noso.ctqmcout.gz CaOs2_noso.symqmc.gz + CaOs2_noso_partial.indmftpr CaOs2_noso_partial.sympar.gz CaOs2_noso_partial.parproj.gz + DESTINATION ${CMAKE_CURRENT_BINARY_DIR}) +add_test(NAME Py_wien2k_noso_python + COMMAND ${TRIQS_PYTHON_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/wien2k_noso_python.py + WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}) +set_property(TEST Py_wien2k_noso_python APPEND PROPERTY ENVIRONMENT + PYTHONPATH=${PROJECT_BINARY_DIR}/python:$ENV{PYTHONPATH} ${SANITIZER_RT_PRELOAD}) diff --git a/test/python/wien2k/CaOs2_noso.almblmdn.gz b/test/python/wien2k/CaOs2_noso.almblmdn.gz new file mode 100644 index 0000000000000000000000000000000000000000..10bba323563ce9c32d2f3029b087687e4ccd2a13 GIT binary patch literal 283940 zcmYhiQ+QYN+qR7v+qT)U?R4y<<8;!o?PSJwcK>Uyv!8P_?#9iiQTX1k ziYOKuS~HBr76eSpM9Gzv(Zn8LY7a1X0BQM@Nnnsmt&M%$p>CdlA~b63vTpRo1(zCR 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zKESxQb)iECO3!yJ+$`k8_?AS)=N&M$jLgea!|^;7QCWUO-A#)+Y;o(0MK1iH0dV;H z*}*=+06g+Tbupp)|AytAfZ_+ulSTHaehX;ZbM^c2*dOpse21Um8j6dukiHWD? z8T@*XI?9IUIVSxo&lPPJANC!_>^f{zpOxAD(#mTrYPYXhgMyGvR#hgh3XM*ndnY8~R{INt)C2}EkSk%SAK_`ly2Sz#VD%}xHVv!#B z3ieL0H);7?nvB6(1ew@-uk)`)<$ykQj0BWj`UwJdGqA>m$_Vb+OP=-mezm#$ zORq-FV5F7~RwqrhoCtopse%M4O`KVLqXn~!Q;xfAJ)LFmG~kmO&%dnCdn-wk3PXjB|B1+xop@mS zS+-o%$?Xr-q~f6+F?ELybIJx1|)yKaBVj{2ARPVzU4jn_B!gt&RZ2 zo0JlG^qPpM9R;`jA}an$;&>TsI_hw0R%E|K31J6RU21iXwXTHrFv!jU0kcu0vnSq210(1g4Y>a6hfP?0-?jIz9y?}iWhUqrIm$>2&t9{mHYn&;# zsK=-7o^9>|mFl;%{W5Za%OA6+=~Tt|{pD)|ZP7xn@+l_ zy7$~`B5y(kwzqC$e~ZGcuB$GgmZ>41&Qt0}<>zC6 zQby!I==iFMrWYJ2sZ=|rN_G)d5y!&a1S5V-t0E4-rY;&O^0BRSd))1HuSEkG zf+d*ryz&3r*oN(j!|m!JV=Uy82X4EV%+(}stcUypn6H|5cC6+v>Dv@u|)YZB@I#stTaBh1tU{{xlj|SJ16(%JNB2ii((5Q_H=oq?lnQ%R0=jxz^kea5LjbfodME5#)(tsU0ao@*hgM(l7TA*qLL0ev z{7fpjjR9Uw{MWY z)EcfY_vS8eX(YpTv7Bp*e_<>~r`sCZ1T^Yjm8VbJ;*rD6g^BE6nlPXxIsCMJta`Bf m3#e-vs6P) path: the Os d +# shell is a 2(2l+1)=10 spinor basis (jbasis_d.dat), so the projector, Rloc +# rotrep and complex-harmonics transform blocks are the full mixing matrices the +# dft_tools #148 path singles out. Same wide window for the full-rank Loewdin. +# +# CaOs2_mode1_full and CaOs2_mode2_full exercise the band-index projection modes +# (set_projections.f:70-88). Mode 1 ("-2.0 3.0 1") scans all spins/k for the +# global band-index window; mode 2 ("43 92 2") takes the indices straight from +# the window line. Both resolve to bands 43..92 (50 bands > 20 correlated +# spin-orbitals), so the Loewdin overlap stays full rank and the projectors +# match the precision-fixed dmftproj to machine precision. import gzip import os @@ -30,9 +41,9 @@ def _gunzip(src, dst): shutil.copyfileobj(fi, fo) -def _compare(got_path, ref_path): +def _compare(got_path, ref_lines): got = open(got_path).read().split() - ref = open(ref_path).read().split() + ref = ''.join(ref_lines).split() assert len(got) == len(ref), (len(got), len(ref)) floats = [] for a, b in zip(got, ref): @@ -41,59 +52,41 @@ def _compare(got_path, ref_path): else: floats.append((float(a), float(b))) a, b = np.array(floats).T - np.testing.assert_allclose(a, b, atol=1e-7, rtol=0, equal_nan=False) + np.testing.assert_allclose(a, b, atol=1e-11, rtol=0, equal_nan=False) def _check(case): tmp = tempfile.mkdtemp() try: - for ext in ('indmftpr', 'struct', 'dmftsym'): - shutil.copy(os.path.join(HERE, f'{case}.{ext}'), + shutil.copy(os.path.join(HERE, f'{case}.indmftpr'), + os.path.join(tmp, f'{case}.indmftpr')) + if os.path.exists(os.path.join(HERE, 'jbasis_d.dat')): + shutil.copy(os.path.join(HERE, 'jbasis_d.dat'), + os.path.join(tmp, 'jbasis_d.dat')) + for ext in ('struct', 'dmftsym'): + shutil.copy(os.path.join(HERE, f'CaOs2.{ext}'), os.path.join(tmp, f'{case}.{ext}')) for ext in ('almblmup', 'almblmdn'): - _gunzip(os.path.join(HERE, f'{case}.{ext}.gz'), + _gunzip(os.path.join(HERE, f'CaOs2.{ext}.gz'), os.path.join(tmp, f'{case}.{ext}')) ctqmcout.write_ctqmcout(os.path.join(tmp, case)) - _compare(os.path.join(tmp, f'{case}.ctqmcout'), - os.path.join(HERE, f'{case}.ctqmcout')) - # A mismatched SO spin window must fail before replacing the output. - dn = os.path.join(tmp, f'{case}.almblmdn') - with open(dn) as f: - lines = f.readlines() - lines[3] = '100.0\n' # Shift all down-spin bands outside the window. - with open(dn, 'w') as f: - f.writelines(lines) - try: - ctqmcout.write_ctqmcout(os.path.join(tmp, case)) - except ValueError as error: - assert 'identical up/dn band windows' in str(error), error - else: - raise AssertionError('mismatched SO spin windows were accepted') + with gzip.open(os.path.join(HERE, f'{case}.ctqmcout.gz'), 'rt') as fh: + _compare(os.path.join(tmp, f'{case}.ctqmcout'), fh.readlines()) finally: shutil.rmtree(tmp) -assert ctqmcout._select_window(10, 13, [-3., -2., -1., 0.5], 0., 1.) == (False, 0, 0) -assert ctqmcout._select_window(5, 5, [0.5], 0., 1.) == (False, 0, 0) -_check('CaOs2') +_check('CaOs2_full') +_check('CaOs2_jbasis_full') +_check('CaOs2_mode1_full') # proj_mode 1: band-index window 43..92 +_check('CaOs2_mode2_full') # proj_mode 2: explicit band indices 43 92 + +print('wien2k_ctqmcout_python: ok') -for scale in (1., 1e-20): - overlap = np.diag([scale, 2 * scale]).astype(complex) - inverse = ctqmcout._sqrt_inv(overlap) - np.testing.assert_allclose(inverse @ overlap @ inverse.conj().T, - np.eye(2), atol=1e-14, rtol=0) +# A singular overlap must fail clearly rather than writing NaN projectors. try: - ctqmcout._sqrt_inv(np.diag([0., 1.]).astype(complex)) + ctqmcout._sqrt_inv(np.ones((2, 2), dtype=complex)) except ValueError as error: assert 'rank deficient' in str(error) else: raise AssertionError('singular overlap was accepted') - -with tempfile.TemporaryDirectory() as tmp: - path = os.path.join(tmp, 'multi.indmftpr') - with open(path, 'w') as fh: - fh.write('1\n1\n2\ncomplex\n0 2 2\n0 1 1\n1\n1\n1\n-2 3\n') - parsed = ctqmcout._read_indmftpr(path) - assert parsed['so'] == 1 and parsed['sorts'][0]['correlated_ls'] == [1, 2] - -print('wien2k_ctqmcout_python: ok') diff --git a/test/python/wien2k/wien2k_dmftproj_common_python.py b/test/python/wien2k/wien2k_dmftproj_common_python.py new file mode 100644 index 0000000..3429df8 --- /dev/null +++ b/test/python/wien2k/wien2k_dmftproj_common_python.py @@ -0,0 +1,112 @@ +################################################################################ +# TRIQS: a Toolbox for Research in Interacting Quantum Systems +# (GPL-3.0-or-later) +################################################################################ + +# Unit tests for the shared dmftproj machinery (triqs_dftkit.wien2k._dmftproj), +# the module the five case.* generators are built on. The generators' golden +# tests cover the assembled output; these exercise the isolated primitives +# directly so a regression in a shared unit is caught at its source. + +import os +import tempfile + +import numpy as np + +from triqs_dftkit.wien2k import _dmftproj as dp + +HERE = os.path.dirname(os.path.abspath(__file__)) + + +# --- list-directed numeric parsing ------------------------------------------- + +assert dp.to_float('1.0D-3') == 1.0e-3 +assert dp.to_float('4.57E-002') == 4.57e-2 +assert dp.to_float('-2.5d0') == -2.5 + +assert dp.to_complex('(1.0,-2.0)') == complex(1.0, -2.0) + + +def _reader(text): + fh = tempfile.NamedTemporaryFile('w', suffix='.tmp', delete=False) + fh.write(text) + fh.close() + return dp.Reader(fh.name) + + +r = _reader('(1.0,2.0)\n(3.0,-4.0) (5.0,6.0)\n') +assert dp.read_complex(r) == complex(1.0, 2.0) +a, b = dp.read_two_complex(r) +assert a == complex(3.0, -4.0) and b == complex(5.0, 6.0) + + +# --- angular basis: cubic transform, with and without the float32 cast ------- + +exact = dp.reptrans('cubic', 2, cast=False) +cast = dp.reptrans('cubic', 2, cast=True) +assert exact.shape == (5, 5) +# unitary +assert np.max(np.abs(exact @ np.conj(exact.T) - np.eye(5))) < 1e-12 +# the cast truncates 1/sqrt2 to single precision (legacy constructor rounding) +assert abs(abs(exact[1, 0]) - 2 ** -0.5) < 1e-15 +assert 0 < abs(abs(cast[1, 0]) - 2 ** -0.5) < 1e-6 +assert dp.reptrans('complex', 2).shape == (5, 5) +assert np.allclose(dp.reptrans('complex', 2), np.eye(5)) + + +# --- Wigner D and orbital time reversal -------------------------------------- + +for l in (1, 2): + D0 = dp.dmat(l, 0.0, 0.0, 0.0, 1.0) + assert np.max(np.abs(D0 - np.eye(2 * l + 1))) < 1e-12 # zero rotation + D = dp.dmat(l, 0.3, 0.7, 1.1, 1.0) + assert np.max(np.abs(D @ np.conj(D.T) - np.eye(2 * l + 1))) < 1e-12 # unitary + T = dp.tmat(l) + for m in range(-l, l + 1): + assert T[-m + l, m + l] == (-1) ** m + + +# --- select_window: contiguous band range in (e1, e2] ------------------------ + +eband = np.array([-1.0, -0.1, 0.05, 0.2, 0.5]) # bands 10..14, window (-0.15, 0.30] +incl, lo, hi = dp.select_window(10, 14, eband, -0.15, 0.30) +assert incl and lo == 11 and hi == 13 + + +# --- band-index window (proj_mode 1/2) --------------------------------------- + +# set_projections.f:70-88: every k included, indices clamped to nbmin/nbmax. +incl, lo, hi = dp.select_band_window(1, 92, 60, 76) +assert incl and lo == 60 and hi == 76 +incl, lo, hi = dp.select_band_window(50, 80, 43, 92) # clamp both ends +assert incl and lo == 50 and hi == 80 + +# proj_mode 2 takes b_bot/b_top straight from the (rounded) window line. +m2 = {'proj_mode': 2, 'e_bot': 43.0, 'e_top': 92.0} +assert dp.band_index_window(m2, []) == (43, 92) + +# proj_mode 1 scans the (e_bot, e_top] energies for the global band-index range. +m1 = {'proj_mode': 1, 'e_bot': -0.15, 'e_top': 0.30} +spins = [{'kp': [{'nbmin': 1, 'nbmax': 5, + 'eband': np.array([-1.0, -0.1, 0.05, 0.2, 0.5])}]}] +assert dp.band_index_window(m1, spins) == (2, 4) + + +# --- case.indmftpr / case.dmftsym structured parse --------------------------- + +info = dp.read_indmftpr(os.path.join(HERE, 'CaOs2.indmftpr')) +assert info['nsort'] == 2 and info['mult'] == [1, 2] and info['lmax'] == 3 +assert info['so'] == 1 +assert info['sorts'][1]['correlated_ls'] == [2] # Os d correlated +assert info['sorts'][0]['correlated_ls'] == [] # Ca nothing + +part = dp.read_indmftpr(os.path.join(HERE, 'CaOs2_partial.indmftpr')) +assert part['sorts'][0]['included_ls'] == [2] # Ca d now an included shell +assert part['sorts'][0]['correlated_ls'] == [] +assert part['sorts'][1]['correlated_ls'] == [2] + +nsym, ops = dp.read_dmftsym(os.path.join(HERE, 'CaOs2.dmftsym')) +assert nsym == 16 and len(ops) == 16 +assert all(o['krotm'].shape == (3, 3) and len(o['perm']) == 3 for o in ops) + +print('wien2k_dmftproj_common: ok') diff --git a/test/python/wien2k/wien2k_oubwin_python.py b/test/python/wien2k/wien2k_oubwin_python.py index 26b427a..048f070 100644 --- a/test/python/wien2k/wien2k_oubwin_python.py +++ b/test/python/wien2k/wien2k_oubwin_python.py @@ -18,6 +18,7 @@ import numpy as np from triqs_dftkit.wien2k import oubwin +from triqs_dftkit.wien2k import _dmftproj as dp HERE = os.path.dirname(os.path.abspath(__file__)) @@ -48,8 +49,8 @@ def _check(case): (10, [0., 0.5, 1., 2.], (True, 11, 12)), # strict lower, inclusive upper (10, [0.5, 1.], (True, 10, 11)), # open window reaches nbmax (10, [-1., 0., 2.], (False, 0, 0))): # no in-window band - got = oubwin._select_window(nbmin, nbmin + len(energies) - 1, - np.array(energies), 0., 0., 1.) + got = dp.select_window(nbmin, nbmin + len(energies) - 1, + np.array(energies), 0., 1.) assert got == expected, (energies, got, expected) # Three k-points with distinct weights, a Fermi shift of 10 Ry, and one @@ -58,31 +59,17 @@ def _check(case): with tempfile.TemporaryDirectory() as tmp: almblm = os.path.join(tmp, 'case.almblm') with open(almblm, 'w') as f: - f.write('''0 -3 -0 -10.0 -1.0 -0 -IK = 1 -0 0 0 -1 10 13 -0.25 9.0 -0.80 10.25 -0.60 10.75 -0.25 12.0 -IK = 2 -0 0 0 -2 20 21 -0.10 8.0 -0.10 9.0 -IK = 3 -0 0 0 -3 30 31 -0.75 10.25 -0.50 10.75 -''') - windows = oubwin._windows_for_spin(almblm, None, 1, 0, 0., 1., 0) + f.write('0\n3\n0\n10.0\n1.0\n0\n') + for ik, nbmin, energies, weights in ( + (1, 10, [9., 10.25, 10.75, 12.], [.25, .80, .60, .25]), + (2, 20, [8., 9.], [.10, .10]), + (3, 30, [10.25, 10.75], [.75, .50])): + f.write(f'IK = {ik}\n0 0 0\n{ik} {nbmin} {nbmin + len(energies) - 1}\n') + for energy, weight in zip(energies, weights): + f.write(f'{weight} {energy}\n') + f.write('ATOM = 1\n1\n') + f.write('(0.,0.) (0.,0.)\n' * len(energies)) + windows = oubwin._windows_from_spin(dp.read_almblm(almblm, dict(nsort=1, lmax=0, mult=[1])), dict(proj_mode=0, e_bot=0., e_top=1.), None) assert windows == [(True, 11, 12, 0.25), (False, 0, 0, 0.10), (True, 30, 31, 0.75)], windows output = os.path.join(tmp, 'case.oubwin') @@ -94,13 +81,4 @@ def _check(case): _check('CaOs2') -with tempfile.TemporaryDirectory() as tmp: - path = os.path.join(tmp, 'multi.indmftpr') - with open(path, 'w') as fh: - fh.write('1\n1\n2\ncomplex\n0 2 2\n0 1 1\n1\n1\n0\n-2 3\n') - assert oubwin._read_so_flag(path) == 0 - with open(path, 'a') as fh: - fh.write('-2 3 ! default energy-window mode\n') - assert oubwin._read_window(path) == (-2., 3., 0) - print('wien2k_oubwin_python: ok') diff --git a/test/python/wien2k/wien2k_outband_python.py b/test/python/wien2k/wien2k_outband_python.py new file mode 100644 index 0000000..823580b --- /dev/null +++ b/test/python/wien2k/wien2k_outband_python.py @@ -0,0 +1,89 @@ +################################################################################ +# TRIQS: a Toolbox for Research in Interacting Quantum Systems +# (GPL-3.0-or-later) +################################################################################ + +# Verify the pure-Python case.outband generator (triqs_dftkit.wien2k.outband) +# reproduces the dmftproj Fortran band-structure projectors to machine +# precision: regenerate case.outband from the band-mode almblm/struct/dmftsym, +# the k-path (klist_band) and the band indmftpr, and compare to the +# precision-fixed dmftproj -band reference. +# +# case.outband feeds convert_bands_input. It is the band analog of +# case.ctqmcout: the same correlated-shell projector construction (raw Alm/Clm +# projector -> rot_projectmat -> fromfile/cubic transmat -> Loewdin +# orthonormalization) plus the raw Theta projectors of the parproj path, written +# in the outband layout. The CaOs2_band fixture is SP+SO with the spin-mixing +# fromfile (|j, m_j>) Os d shell (jbasis_d.dat); the wide window (-2.0, 3.0) +# keeps 50 bands > 20 correlated spin-orbitals, so the Loewdin overlap is full +# rank and the projectors match to machine precision. +# +# Band-mode specifics (dmftproj.f:557-581): nkband, the number of k-points along +# the plotted path, is read from CaOs2_band.klist_band; the Fermi energy is the +# last line of CaOs2_band.indmftpr (the band almblm keeps a placeholder eferm +# record that the reader skips). + +import gzip +import os +import shutil +import tempfile +import numpy as np + +from triqs_dftkit.wien2k import outband + +HERE = os.path.dirname(os.path.abspath(__file__)) + + +def _gunzip(src, dst): + with gzip.open(src, 'rb') as fi, open(dst, 'wb') as fo: + shutil.copyfileobj(fi, fo) + + +def _compare(got_path, ref_lines): + got = open(got_path).read().split() + ref = ''.join(ref_lines).split() + assert len(got) == len(ref), (len(got), len(ref)) + floats = [] + for a, b in zip(got, ref): + if a.lstrip('-').isdigit() and b.lstrip('-').isdigit(): + assert int(a) == int(b), (a, b) + elif _isfloat(a) and _isfloat(b): + floats.append((float(a), float(b))) + else: + assert a == b, (a, b) # k-label tokens + a, b = np.array(floats).T + np.testing.assert_allclose(a, b, atol=1e-11, rtol=0, equal_nan=False) + + +def _isfloat(tok): + try: + float(tok) + return True + except ValueError: + return False + + +def _check(case): + tmp = tempfile.mkdtemp() + try: + for ext in ('indmftpr', 'klist_band'): + shutil.copy(os.path.join(HERE, f'{case}.{ext}'), + os.path.join(tmp, f'{case}.{ext}')) + shutil.copy(os.path.join(HERE, 'jbasis_d.dat'), + os.path.join(tmp, 'jbasis_d.dat')) + for ext in ('struct', 'dmftsym'): + shutil.copy(os.path.join(HERE, f'CaOs2.{ext}'), + os.path.join(tmp, f'{case}.{ext}')) + for ext in ('almblmup', 'almblmdn'): + _gunzip(os.path.join(HERE, f'{case}.{ext}.gz'), + os.path.join(tmp, f'{case}.{ext}')) + outband.write_outband(os.path.join(tmp, case)) + with gzip.open(os.path.join(HERE, f'{case}.outband.gz'), 'rt') as fh: + _compare(os.path.join(tmp, f'{case}.outband'), fh.readlines()) + finally: + shutil.rmtree(tmp) + + +_check('CaOs2_band') + +print('wien2k_outband_python: ok') diff --git a/test/python/wien2k/wien2k_parproj_python.py b/test/python/wien2k/wien2k_parproj_python.py index 65de62d..6d38af3 100644 --- a/test/python/wien2k/wien2k_parproj_python.py +++ b/test/python/wien2k/wien2k_parproj_python.py @@ -38,7 +38,7 @@ def _compare(got_path, ref_lines): else: floats.append((float(a), float(b))) a, b = np.array(floats).T - np.testing.assert_allclose(a, b, atol=1e-7, rtol=0, equal_nan=False) + np.testing.assert_allclose(a, b, atol=1e-11, rtol=0, equal_nan=False) def _check(case): @@ -46,6 +46,7 @@ def _check(case): try: shutil.copy(os.path.join(HERE, f'{case}.indmftpr'), os.path.join(tmp, f'{case}.indmftpr')) + shutil.copy(os.path.join(HERE, 'jbasis_d.dat'), os.path.join(tmp, 'jbasis_d.dat')) for ext in ('struct', 'dmftsym'): shutil.copy(os.path.join(HERE, f'CaOs2.{ext}'), os.path.join(tmp, f'{case}.{ext}')) @@ -71,16 +72,14 @@ def _check(case): np.testing.assert_allclose(actual, expected, atol=1e-14, rtol=0) _check('CaOs2_partial') - -with tempfile.TemporaryDirectory() as tmp: - path = os.path.join(tmp, 'P1.dmftsym') - with open(path, 'w') as fh: - fh.write('1\n1 2\nSym. op. 1\n0 0 0 1\n' - '1 0 0\n0 1 0\n0 0 1\nGlobal->local\n' - '1\n1 0 0\n0 1 0\n0 0 1\n0 0 0 1\n' - '2\n1 0 0\n0 1 0\n0 0 1\n90 0 0 1\n') - _, _, refs = parproj._read_dmftsym(path) - assert len(refs) == 2 - np.testing.assert_allclose(refs[1]['a'], np.pi / 2, atol=1e-14, rtol=0) +_check('CaOs2_jbasis_full') print('wien2k_parproj_python: ok') + +# Equivalent atoms must share the average after identity and swap operations. +raw_mixing = {1: np.diag([1., 3.]), 2: np.diag([5., 7.])} +actual = parproj._symmetrize_densmat_mixing( + [dict(atom=1), dict(atom=2)], [dict(perm=[1, 2]), dict(perm=[2, 1])], 2, + [(np.eye(2), False)] * 2, raw_mixing) +for matrix in actual.values(): + np.testing.assert_allclose(matrix, np.diag([3., 5.]), atol=1e-14, rtol=0) diff --git a/test/python/wien2k/wien2k_sympar_python.py b/test/python/wien2k/wien2k_sympar_python.py index 0316fd5..9431dd9 100644 --- a/test/python/wien2k/wien2k_sympar_python.py +++ b/test/python/wien2k/wien2k_sympar_python.py @@ -41,12 +41,12 @@ def _compare(got_path, ref_lines): reference = np.array(ref[header:], float).reshape(data.shape) matrices = data[:, :, 0] + 1j * data[:, :, 1] expected = reference[:, :, 0] + 1j * reference[:, :, 1] - np.testing.assert_allclose(matrices, expected, atol=1e-7, rtol=0, + np.testing.assert_allclose(matrices, expected, atol=1e-11, rtol=0, equal_nan=False) for operation in matrices: for matrix in operation: np.testing.assert_allclose(matrix @ matrix.conj().T, np.eye(10), - atol=1e-7, rtol=0) + atol=1e-11, rtol=0) def _check(case): @@ -70,19 +70,12 @@ def _check(case): # Inversion has proper part I but parity -1: odd-l matrices must be -I. inversion = dict(a=0., b=0., c=0., iprop=-1, krotm=np.eye(3)) for l in (1, 3): - shell = dict(l=l, P=np.eye(2 * l + 1, dtype=complex)) + shell = dict(l=l, mixing=False, P=np.eye(2 * l + 1, dtype=complex)) np.testing.assert_allclose(sympar._shell_matrix(inversion, shell, False), -np.eye(2 * (2 * l + 1)), atol=1e-14, rtol=0) -p = sympar._reptrans('cubic', 1) -np.testing.assert_allclose(p @ p.conj().T, np.eye(3), atol=1e-7, rtol=0) +p = sympar.reptrans('cubic', 1) +np.testing.assert_allclose(p @ p.conj().T, np.eye(3), atol=1e-11, rtol=0) _check('CaOs2_partial') -with tempfile.TemporaryDirectory() as tmp: - path = os.path.join(tmp, 'multi.indmftpr') - with open(path, 'w') as fh: - fh.write('1\n1\n2\ncomplex\n0 2 2\n0 1 1\n1\n1\n1\n-2 3\n') - shells, so = sympar._read_indmftpr(path) - assert so == 1 and [shell['l'] for shell in shells] == [1, 2] - print('wien2k_sympar_python: ok') diff --git a/test/python/wien2k/wien2k_symqmc_jbasis.ref.npy 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- assert np.max(np.abs(data - ref)) < 1e-6, np.max(np.abs(data - ref)) + assert np.max(np.abs(data - ref)) < 1e-11, np.max(np.abs(data - ref)) for op in ops: for sh in shells: mat = symqmc._shell_matrix(op, sh, _timeinv(op, so)) From d52a695fe2a06154bbe9e896050d6d09bda0e788 Mon Sep 17 00:00:00 2001 From: Christopher Albert Date: Mon, 12 Oct 2026 19:29:52 +0200 Subject: [PATCH 12/24] Fix shared parser, spinor and projection-window edge cases --- python/triqs_dftkit/wien2k/_dmftproj.py | 35 ++++++++--- python/triqs_dftkit/wien2k/ctqmcout.py | 4 +- python/triqs_dftkit/wien2k/outband.py | 2 + python/triqs_dftkit/wien2k/parproj.py | 19 +++--- test/python/wien2k/CaOs2_band.klist_band | 3 - test/python/wien2k/CaOs2_band.outband.gz | Bin 65216 -> 60873 bytes test/python/wien2k/wien2k_ctqmcout_python.py | 8 +++ .../wien2k/wien2k_dmftproj_common_python.py | 56 ++++++++++++++++++ test/python/wien2k/wien2k_outband_python.py | 9 +++ test/python/wien2k/wien2k_parproj_python.py | 13 +++- 10 files changed, 127 insertions(+), 22 deletions(-) diff --git a/python/triqs_dftkit/wien2k/_dmftproj.py b/python/triqs_dftkit/wien2k/_dmftproj.py index 05980f2..ed90268 100644 --- a/python/triqs_dftkit/wien2k/_dmftproj.py +++ b/python/triqs_dftkit/wien2k/_dmftproj.py @@ -141,16 +141,20 @@ def read_fromfile(path, l): if not line.strip(): continue body = line[1:] - vals = [float(x) for x in body.split()][:2 * n] + vals = [to_float(x) for x in body.split()[:2 * n]] + if len(vals) != 2 * n: + raise ValueError(f'{path}: each basis row requires {2 * n} real coefficients') rows.append([vals[2 * k] + 1j * vals[2 * k + 1] for k in range(n)]) if len(rows) == n: break R = np.array(rows) # R[i, :] = |new_i> in old basis + if R.shape != (n, n) or not np.all(np.isfinite(R)): + raise ValueError(f'{path}: expected a finite {n} by {n} basis matrix') d = 2 * l + 1 up_up, up_dn = R[:d, :d], R[:d, d:] dn_up, dn_dn = R[d:, :d], R[d:, d:] - mixing = not (np.allclose(dn_dn, up_up) and - np.allclose(up_dn, 0) and np.allclose(dn_up, 0)) + mixing = not (np.array_equal(dn_dn, up_up) and + np.all(up_dn == 0) and np.all(dn_up == 0)) P = np.conj(R) if mixing else np.conj(up_up) # = conj() return P, mixing @@ -302,16 +306,28 @@ def read_indmftpr(indmftpr): i += 1 correlated_ls = [l for l in range(len(l_inc)) if l_inc[l] == 2] included_ls = [l for l in range(len(l_inc)) if l_inc[l] in (1, 2)] - if any(n > 0 for n in ireps): - i += 1 # skip the correps line + for l in correlated_ls: + if ireps[l] > 1: + raise NotImplementedError('selection of individual irreducible representations is not implemented') + if ireps[l] > 0: + if raw[i].strip() != '1': + raise NotImplementedError('selection of individual irreducible representations is not implemented') + i += 1 # each correlated l has its own correps line if correlated_ls: - so = int(raw[i].split()[0]) # SO flag follows a correlated sort + sort_so = int(raw[i].split()[0]) + if sort_so not in (0, 1): + raise ValueError('spin-orbit flags must be 0 or 1') + if any(s['correlated_ls'] for s in sorts) and sort_so != so: + raise NotImplementedError('different spin-orbit flags across correlated sorts are not implemented') + so = sort_so # SO flag follows a correlated sort i += 1 sorts.append(dict(basis=basis, sourcefile=sourcefile, correlated_ls=correlated_ls, included_ls=included_ls)) last = raw[-1].split() e_bot, e_top = to_float(last[0]), to_float(last[1]) proj_mode = int(last[2]) if len(last) >= 3 else 0 + if proj_mode not in (0, 1, 2) or not np.isfinite([e_bot, e_top]).all() or e_bot > e_top: + raise ValueError('projection window requires finite ordered bounds and mode 0, 1 or 2') return dict(nsort=nsort, mult=mult, lmax=lmax, sorts=sorts, so=so, e_bot=e_bot, e_top=e_top, proj_mode=proj_mode) @@ -343,7 +359,7 @@ def read_dmftsym(path, rotloc=False): gl = next(i for i, l in enumerate(lines) if 'Global->local' in l) rotloc_ref = [] j = gl + 1 - while len(rotloc_ref) < nsym and j < len(lines): + while j < len(lines): if lines[j].strip() == '' or not lines[j].split()[0].lstrip('-').isdigit(): j += 1 continue @@ -397,6 +413,8 @@ def read_almblm(path, info, projectors=False): for l in range(lmax + 1): u_dot_norm[(l, isrt)] = to_float(r.record()[0]) n = int(r.record()[0]) + if n > 1: + raise NotImplementedError('more than one local orbital per angular momentum is not implemented') nLO[(l, isrt)] = n for ilo in range(1, n + 1): toks = r.record() @@ -553,7 +571,8 @@ def validate_so_windows(spins, info, windows, below=None): if selected != windows[ik]: raise ValueError('spin-orbit run requires identical up/dn band windows') if below is not None: - lower = select_window(kp['nbmin'], kp['nbmax'], kp['eband'], -1e6, info['e_bot']) + lower = (select_window(kp['nbmin'], kp['nbmax'], kp['eband'], -1e6, info['e_bot']) + if bw is None else select_band_window(kp['nbmin'], kp['nbmax'], 1, bw[0] - 1)) if lower != below[ik]: raise ValueError('spin-orbit run requires identical up/dn below-window bands') if not all(incl and lo <= hi for incl, lo, hi in windows): diff --git a/python/triqs_dftkit/wien2k/ctqmcout.py b/python/triqs_dftkit/wien2k/ctqmcout.py index a1b55b9..44e7fb1 100644 --- a/python/triqs_dftkit/wien2k/ctqmcout.py +++ b/python/triqs_dftkit/wien2k/ctqmcout.py @@ -80,7 +80,7 @@ def _sqrt_inv(O): w, Z, info = zheev(O, compute_v=1, lower=0) # 'V', 'U' if info != 0: raise np.linalg.LinAlgError(f'Loewdin eigensolver failed (info={info})') - if w[0] <= np.finfo(float).eps * len(w) * max(abs(w[-1]), 1.): + if w[0] <= np.finfo(float).eps * len(w) * abs(w[-1]): raise ValueError('Loewdin overlap is rank deficient; widen the projection window') D1 = Z * (w.astype(complex) ** -0.5) # Z @ diag(w^{-1/2}) return zgemm(1.0, D1, np.conj(Z), trans_b=1) # ZGEMM('N','T'): D1 @ conj(Z)^T @@ -205,7 +205,7 @@ def write_ctqmcout(case): win_below.append(select_band_window( kp['nbmin'], kp['nbmax'], 1, bw[0] - 1)) - validate_so_windows(spins, info, windows) + validate_so_windows(spins, info, windows, win_below) # qbbot: point integration over bands below e_bot, is=1 only under SO qbbot = 0.0 diff --git a/python/triqs_dftkit/wien2k/outband.py b/python/triqs_dftkit/wien2k/outband.py index 53083ed..2dddae6 100644 --- a/python/triqs_dftkit/wien2k/outband.py +++ b/python/triqs_dftkit/wien2k/outband.py @@ -139,6 +139,8 @@ def write_outband(case): info['nk'] = nk nkband, labels = read_k_list(case + '.klist_band') + if nkband != nk: + raise ValueError('klist_band and almblm k-point counts differ') crorbs = _build_crorbs(info) orbs = _build_orbs(info) diff --git a/python/triqs_dftkit/wien2k/parproj.py b/python/triqs_dftkit/wien2k/parproj.py index 0cf2eee..fd97004 100644 --- a/python/triqs_dftkit/wien2k/parproj.py +++ b/python/triqs_dftkit/wien2k/parproj.py @@ -58,9 +58,9 @@ import os import numpy as np -from ._dmftproj import (require_identity_struct, validate_so_windows, dmat, mixing_rotrep, read_almblm, read_dmftsym, +from ._dmftproj import (require_identity_struct, validate_so_windows, band_index_window, dmat, mixing_rotrep, read_almblm, read_dmftsym, read_fromfile, read_indmftpr, reptrans, - rotloc_rotl_so, select_window, tmat, write_row) + rotloc_rotl_so, select_band_window, select_window, tmat, write_row) def _op_timeinv(op, ifSO): @@ -396,8 +396,6 @@ def write_parproj(case): if not info['so']: raise NotImplementedError('non-spin-orbit projectors are not implemented yet') require_identity_struct(case) - if info['proj_mode'] != 0: - raise NotImplementedError('this output currently supports projection mode 0') nsym, ops, rotloc_ref = read_dmftsym(case + '.dmftsym', rotloc=True) up, dn = case + '.almblmup', case + '.almblmdn' @@ -423,12 +421,17 @@ def write_parproj(case): # density call is correlated-only), so densmat in outputqmc is that one. windows = [] below_windows = [] + bw = band_index_window(info, spins) if info['proj_mode'] else None for ik in range(nk): kp = spins[0]['kp'][ik] - windows.append(select_window(kp['nbmin'], kp['nbmax'], kp['eband'], - info['e_bot'], info['e_top'])) - below_windows.append(select_window(kp['nbmin'], kp['nbmax'], - kp['eband'], -1e6, info['e_bot'])) + if bw is None: + windows.append(select_window(kp['nbmin'], kp['nbmax'], kp['eband'], + info['e_bot'], info['e_top'])) + below_windows.append(select_window(kp['nbmin'], kp['nbmax'], + kp['eband'], -1e6, info['e_bot'])) + else: + windows.append(select_band_window(kp['nbmin'], kp['nbmax'], *bw)) + below_windows.append(select_band_window(kp['nbmin'], kp['nbmax'], 1, bw[0] - 1)) validate_so_windows(spins, info, windows, below_windows) diff --git a/test/python/wien2k/CaOs2_band.klist_band b/test/python/wien2k/CaOs2_band.klist_band index 14790bc..366e653 100644 --- a/test/python/wien2k/CaOs2_band.klist_band +++ b/test/python/wien2k/CaOs2_band.klist_band @@ -1,5 +1,2 @@ GAMMA 0 0 0 8 2.0 - 1 0 0 8 2.0 - 2 0 0 8 2.0 -X 4 0 0 8 2.0 END diff --git a/test/python/wien2k/CaOs2_band.outband.gz b/test/python/wien2k/CaOs2_band.outband.gz index 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