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pw2wannier90: Fix write_parity for LSDA spin down

This commit is contained in:
Jae-Mo Lihm 2021-11-21 19:06:06 +09:00
parent e862d10b2f
commit b1426fd1a7
1 changed files with 8 additions and 13 deletions
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21
PP/src/pw2wannier90.f90
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@ -4620,6 +4620,7 @@ SUBROUTINE write_parity
USE gvect, ONLY : g, ngm
USE cell_base, ONLY : at
USE constants, ONLY : eps6
USE lsda_mod, ONLY : isk
IMPLICIT NONE
!
@ -4639,22 +4640,16 @@ SUBROUTINE write_parity
! getting the ik index corresponding to the Gamma point
! ... and the spin channel (fix due to N Poilvert, Feb 2011)
!
IF (.not. gamma_only) THEN
IF (.NOT. gamma_only) THEN
kgamma = -1
DO ik=ikstart,ikstop
IF ( (xk(1,ik)/= 0.d0) .or. (xk(2,ik)/= 0.d0) .or. (xk(3,ik)/= 0.d0) ) THEN
IF (ik == ikstop) CALL errore('write_parity',&
' parity calculation may only be performed at the gamma point.',1)
CYCLE
ELSE
! NP: spin unpolarized or "up" component of spin
IF (ispinw == 0 .or. ispinw == 1) THEN
kgamma=ik
ELSE ! NP: "down" component
kgamma=ik+1
ENDIF
exit
IF (ALL(ABS(xk(:, ik)) < eps6) .AND. (ispinw == 0 .OR. isk(ik) == ispinw)) THEN
kgamma = ik
EXIT
ENDIF
ENDDO
IF (kgamma == -1) CALL errore('write_parity',&
' parity calculation may only be performed at the gamma point.',1)
ELSE
! NP: spin unpolarized or "up" component of spin
IF (ispinw == 0 .or. ispinw == 1) THEN