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quantum-espresso
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use appropriate buffer

This commit is contained in:
Hsin-Yu Ko 2021-06-29 14:33:28 -04:00
parent ea4c5fa367
commit f560d42f04
1 changed files with 9 additions and 5 deletions
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14
CPV/src/wf.f90
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@ -378,7 +378,7 @@ SUBROUTINE wf( clwf, c, bec, eigr, eigrb, taub, irb, &
! Spin Polarized case
! Up Spin First
Xsp(:,1:nupdwn(1))=0.D0
c_psp(:,1:nupdwn(1))=0.D0
c_psp(:,1:nupdwn(1))=0.D0
c_msp(:,1:nupdwn(1))=0.D0
DO i=1,nupdwn(1)
c_psp(:,i)=c_p(:,i)
@ -389,8 +389,10 @@ SUBROUTINE wf( clwf, c, bec, eigr, eigrb, taub, irb, &
END IF
! cwf(:,:)=ZERO
! cwf(:,:)=c(:,:,1,1)
CALL zgemm('C','N',nbsp,nupdwn(1),ngw,ONE,c,ngw,c_psp,ngw,ONE,Xsp(:,1:nupdwn(1)),nbsp)
CALL zgemm('T','N',nbsp,nupdwn(1),ngw,ONE,c,ngw,c_msp,ngw,ONE,Xsp(:,1:nupdwn(1)),nbsp)
CALL zgemm('C','N',nbsp,nupdwn(1),ngw,ONE,c,ngw, &
& c_psp(:,1:nupdwn(1)),ngw,ONE,Xsp(:,1:nupdwn(1)),nbsp)
CALL zgemm('T','N',nbsp,nupdwn(1),ngw,ONE,c,ngw, &
& c_msp(:,1:nupdwn(1)),ngw,ONE,Xsp(:,1:nupdwn(1)),nbsp)
#if defined(__MPI)
CALL mp_sum ( Xsp(:,1:nupdwn(1)), intra_bgrp_comm )
#endif
@ -412,8 +414,10 @@ SUBROUTINE wf( clwf, c, bec, eigr, eigrb, taub, irb, &
END IF
! cwf(:,:)=ZERO
! cwf(:,:)=c(:,:,1,1)
CALL zgemm('C','N',nbsp,nupdwn(2),ngw,ONE,c,ngw,c_psp,ngw,ONE,Xsp(:,iupdwn(2):nbsp),nbsp)
CALL zgemm('T','N',nbsp,nupdwn(2),ngw,ONE,c,ngw,c_msp,ngw,ONE,Xsp(:,iupdwn(2):nbsp),nbsp)
CALL zgemm('C','N',nbsp,nupdwn(2),ngw,ONE,c,ngw, &
& c_psp(:,iupdwn(2):nbsp),ngw,ONE,Xsp(:,iupdwn(2):nbsp),nbsp)
CALL zgemm('T','N',nbsp,nupdwn(2),ngw,ONE,c,ngw, &
& c_msp(:,iupdwn(2):nbsp),ngw,ONE,Xsp(:,iupdwn(2):nbsp),nbsp)
#if defined(__MPI)
CALL mp_sum ( Xsp(:,iupdwn(2):nbsp), intra_bgrp_comm )
#endif