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[wien2k] fix improper-rotation parity for odd l; cover p and f shells #16

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[wien2k] fix improper-rotation parity for odd l; cover p and f shells #16

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2dd14bf
[wien2k] pure-Python case.oubwin band-window generator
krystophny Jun 16, 2026
20ae97b
Read each correlated-shell irep record before the SO flag
krystophny Oct 12, 2026
87be8ca
Accept inline comments after the projection window
krystophny Oct 12, 2026
4037eaa
[wien2k] pure-Python case.ctqmcout correlated-shell projectors
krystophny Jun 16, 2026
9bc18c3
Validate correlated-shell records and projector overlap rank
krystophny Oct 12, 2026
26570df
[wien2k] pure-Python case.sympar partial-shell symmetry matrices
krystophny Jun 16, 2026
6beffcc
Read per-shell correlated representations in sympar
krystophny Oct 12, 2026
dfede93
Port partial projectors with per-shell density matrices and validated…
krystophny Jun 16, 2026
0037b6d
Handle independent sort and symmetry counts in partial projectors
krystophny Oct 12, 2026
b7eed2e
Preserve double precision in native dmftproj and test symmetry unitarity
krystophny Jun 16, 2026
29e9961
Share dmftproj machinery and port double precision, custom bases and …
krystophny Oct 12, 2026
d52a695
Fix shared parser, spinor and projection-window edge cases
krystophny Oct 12, 2026
6429f83
Port and verify non-spin-orbit dmftproj paths
krystophny Jun 16, 2026
8675e92
Reject inconsistent spinor inputs on non-SO paths
krystophny Oct 12, 2026
3922de4
Verify improper-rotation parity on odd-l shells
krystophny Jun 16, 2026
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24 changes: 12 additions & 12 deletions fortran/dmftproj/SRC_templates/case.cf_f_mm2
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8 changes: 4 additions & 4 deletions fortran/dmftproj/SRC_templates/case.cf_p_cubic
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*0. 0. 0. 0. 0. 0. 0. 0. 1. 0. 0. 0.

2 changes: 1 addition & 1 deletion fortran/dmftproj/dmftproj.f
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Expand Up @@ -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
Expand Down
2 changes: 1 addition & 1 deletion fortran/dmftproj/orthogonal.f
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Expand Up @@ -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 ---------------------------------------------
Expand Down
32 changes: 16 additions & 16 deletions fortran/dmftproj/outputqmc.f
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Original file line number Diff line number Diff line change
Expand Up @@ -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
Expand Down Expand Up @@ -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.
Expand All @@ -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)
Expand Down Expand Up @@ -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)
Expand All @@ -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)
Expand Down Expand Up @@ -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
Expand Down Expand Up @@ -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.
Expand All @@ -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.
Expand Down Expand Up @@ -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)
Expand All @@ -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)
Expand Down
8 changes: 4 additions & 4 deletions fortran/dmftproj/rot_dens.f
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Original file line number Diff line number Diff line change
Expand Up @@ -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
Expand All @@ -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
Expand Down
10 changes: 5 additions & 5 deletions fortran/dmftproj/set_ang_trans.f
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Original file line number Diff line number Diff line change
Expand Up @@ -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
Expand Down Expand Up @@ -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
Expand Down Expand Up @@ -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
Expand Down
2 changes: 1 addition & 1 deletion fortran/dmftproj/set_rotloc.f
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Expand Up @@ -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.
Expand Down
12 changes: 6 additions & 6 deletions fortran/dmftproj/setsym.f
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Original file line number Diff line number Diff line change
Expand Up @@ -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 :
Expand Down Expand Up @@ -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 :
Expand All @@ -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 :
Expand All @@ -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)=
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8 changes: 4 additions & 4 deletions fortran/dmftproj/symmetrize_mat.f
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Original file line number Diff line number Diff line change
Expand Up @@ -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
Expand Down Expand Up @@ -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
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