mirror of https://gitlab.com/QEF/q-e.git
Merge branch 'pw2w90_fix' into 'develop'
Fix bugs in pw2wannier90 See merge request QEF/q-e!1789
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commit
696cfa51d9
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@ -2280,6 +2280,8 @@ SUBROUTINE compute_mmn
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Mkb(m,n) = Mkb(m,n) + &
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phase1 * qb(ih,jh,nt,ind) * &
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becp%r(ikb,m) * rbecp2(jkb,n)
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! fill other half of matrix by symmetry
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IF (m/=n) Mkb(n,m) = Mkb(m,n)
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ENDDO
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else if (noncolin) then
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DO n=1,nbnd
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@ -4822,6 +4824,7 @@ SUBROUTINE write_parity
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USE gvect, ONLY : g, ngm
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USE cell_base, ONLY : at
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USE constants, ONLY : eps6
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USE lsda_mod, ONLY : lsda, isk
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IMPLICIT NONE
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!
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@ -4843,19 +4846,13 @@ SUBROUTINE write_parity
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!
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IF (.not. gamma_only) THEN
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DO ik=ikstart,ikstop
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IF ( (xk(1,ik)/= 0.d0) .or. (xk(2,ik)/= 0.d0) .or. (xk(3,ik)/= 0.d0) ) THEN
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IF (ik == ikstop) CALL errore('write_parity',&
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' parity calculation may only be performed at the gamma point.',1)
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CYCLE
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ELSE
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! NP: spin unpolarized or "up" component of spin
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IF (ispinw == 0 .or. ispinw == 1) THEN
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kgamma=ik
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ELSE ! NP: "down" component
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kgamma=ik+1
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ENDIF
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exit
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IF ( (xk(1,ik) == 0.d0) .AND. (xk(2,ik) == 0.d0) .AND. (xk(3,ik) == 0.d0) &
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.AND. (ispinw == 0 .OR. isk(ik) == ispinw) ) THEN
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kgamma = ik
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EXIT
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ENDIF
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IF (ik == ikstop) CALL errore('write_parity',&
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' parity calculation may only be performed at the gamma point',1)
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ENDDO
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ELSE
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! NP: spin unpolarized or "up" component of spin
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