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Merge branch 'pw2w90_fix' into 'develop' 

Fix bugs in pw2wannier90

See merge request QEF/q-e!1789
This commit is contained in:
giannozz 2022-03-22 07:02:31 +00:00
parent 6b7db56a8c f8f5c4c5b0
commit 696cfa51d9
1 changed files with 9 additions and 12 deletions
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21
PP/src/pw2wannier90.f90
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@ -2280,6 +2280,8 @@ SUBROUTINE compute_mmn
Mkb(m,n) = Mkb(m,n) + &
phase1 * qb(ih,jh,nt,ind) * &
becp%r(ikb,m) * rbecp2(jkb,n)
! fill other half of matrix by symmetry
IF (m/=n) Mkb(n,m) = Mkb(m,n)
ENDDO
else if (noncolin) then
DO n=1,nbnd
@ -4822,6 +4824,7 @@ SUBROUTINE write_parity
USE gvect, ONLY : g, ngm
USE cell_base, ONLY : at
USE constants, ONLY : eps6
USE lsda_mod, ONLY : lsda, isk
IMPLICIT NONE
!
@ -4843,19 +4846,13 @@ SUBROUTINE write_parity
!
IF (.not. gamma_only) THEN
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 ( (xk(1,ik) == 0.d0) .AND. (xk(2,ik) == 0.d0) .AND. (xk(3,ik) == 0.d0) &
.AND. (ispinw == 0 .OR. isk(ik) == ispinw) ) THEN
kgamma = ik
EXIT
ENDIF
IF (ik == ikstop) CALL errore('write_parity',&
' parity calculation may only be performed at the gamma point',1)
ENDDO
ELSE
! NP: spin unpolarized or "up" component of spin