scnc
/
quantum-espresso
mirror of https://gitlab.com/QEF/q-e.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity

- further cleanup to save some memory 

git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4590 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
cavazzon 2008-01-02 18:00:00 +00:00
parent 234035e26f
commit d983674c35
8 changed files with 14 additions and 14 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

2
CPV/chargedensity.f90
View File

@ -433,7 +433,7 @@
INTEGER :: from, ii, eig_index, eig_offset
REAL(DP), ALLOCATABLE :: tmp_rhos(:,:)
ALLOCATE( psis( dffts%nnrx * ( nogrp + 1 ) ) )
ALLOCATE( psis( dffts%nnrx * nogrp ) )
!
ALLOCATE( tmp_rhos ( nr1sx * nr2sx * dffts%tg_npp( me_image + 1 ), nspin ) )
!

2
CPV/forces.f90
View File

@ -73,7 +73,7 @@
!
IF( use_task_groups ) THEN
nogrp_ = nogrp
ALLOCATE( psi( dffts%nnrx * ( nogrp + 1 ) ) )
ALLOCATE( psi( dffts%nnrx * nogrp ) )
ELSE
nogrp_ = 1
ALLOCATE( psi( nnrsx ) )

6
CPV/runcp.f90
View File

@ -35,7 +35,7 @@
use electrons_base, only : n=>nbsp, ispin, f, nspin, nupdwn, iupdwn
use wannier_subroutines, only : ef_potential
use efield_module, only : dforce_efield, tefield, dforce_efield2, tefield2
use gvecw, only : ngw
use gvecw, only : ngw, ngwx
USE cp_interfaces, ONLY : dforce
USE task_groups, ONLY : tg_gather
USE ldaU
@ -74,8 +74,8 @@
END IF
IF( use_task_groups ) THEN
tg_rhos_siz = (nogrp+1)*dffts%nr1x * dffts%nr2x*MAXVAL( dffts%npp )
c2_siz = (nogrp+1)*ngw
tg_rhos_siz = nogrp * dffts%nnrx
c2_siz = nogrp * ngwx
ELSE
tg_rhos_siz = 1
c2_siz = ngw

8
Modules/fft_parallel.f90
View File

@ -101,8 +101,8 @@ SUBROUTINE tg_cft3s( f, dfft, isgn, use_task_groups )
nx3 = dfft%nr3x
!
IF( use_tg ) THEN
ALLOCATE( aux( (NOGRP+1)*dfft%nnrx ) )
ALLOCATE( YF ( (NOGRP+1)*dfft%nnrx ) )
ALLOCATE( aux( nogrp * dfft%nnrx ) )
ALLOCATE( YF ( nogrp * dfft%nnrx ) )
ELSE
ALLOCATE( aux( dfft%nnrx ) )
END IF
@ -319,7 +319,7 @@ CONTAINS
npp = dfft%tg_npp( me_p )
nnp = nx1*nx2
!
CALL fft_scatter( aux, nx3, (nogrp+1)*dfft%nnrx, f, dfft%tg_nsw, dfft%tg_npp, iopt, use_tg )
CALL fft_scatter( aux, nx3, nogrp*dfft%nnrx, f, dfft%tg_nsw, dfft%tg_npp, iopt, use_tg )
!
ELSE
!
@ -416,7 +416,7 @@ CONTAINS
!
IF( use_tg ) THEN
!
CALL fft_scatter( aux, nx3, (nogrp+1)*dfft%nnrx, f, dfft%tg_nsw, dfft%tg_npp, iopt, use_tg )
CALL fft_scatter( aux, nx3, nogrp*dfft%nnrx, f, dfft%tg_nsw, dfft%tg_npp, iopt, use_tg )
!
ELSE
!

2
Modules/task_groups.f90
View File

@ -136,7 +136,7 @@ SUBROUTINE tg_gather( dffts, v, tg_v )
INTEGER :: nsiz, i, ierr, nsiz_tg
INTEGER :: recv_cnt( nogrp ), recv_displ( nogrp )
nsiz_tg = dffts%nnrx * ( nogrp + 1 )
nsiz_tg = dffts%nnrx * nogrp
IF( SIZE( tg_v ) < nsiz_tg ) &
call errore( ' tg_gather ', ' tg_v too small ', ( nsiz_tg - SIZE( tg_v ) ) )

2
PW/h_psi.f90
View File

@ -186,7 +186,7 @@ SUBROUTINE h_psi( lda, n, m, psi, hpsi )
incr = 1
!
IF( use_tg ) THEN
v_siz = dffts%nnrx * ( nogrp + 1 )
v_siz = dffts%nnrx * nogrp
ALLOCATE( tg_vrs( v_siz ) )
ALLOCATE( tg_psi( v_siz ) )
CALL tg_gather( dffts, vrs(:,current_spin), tg_vrs )

4
PW/sum_band.f90
View File

@ -300,7 +300,7 @@ SUBROUTINE sum_band()
IF( dft_is_meta() ) &
CALL errore( ' sum_band ', ' task groups with meta dft, not yet implemented ', 1 )
!
v_siz = dffts%nnrx * ( nogrp + 1 )
v_siz = dffts%nnrx * nogrp
!
ALLOCATE( tg_psi( v_siz ) )
ALLOCATE( tg_rho( v_siz ) )
@ -641,7 +641,7 @@ SUBROUTINE sum_band()
IF( noncolin ) &
CALL errore( ' sum_band ', ' task groups with non colliner spin, not yet implemented ', 1 )
!
v_siz = dffts%nnrx * ( nogrp + 1 )
v_siz = dffts%nnrx * nogrp
!
ALLOCATE( tg_psi( v_siz ) )
ALLOCATE( tg_rho( v_siz ) )

2
PW/vloc_psi.f90
View File

@ -50,7 +50,7 @@ subroutine vloc_psi(lda, n, m, psi, v, hpsi)
!
! call errore( ' vloc_psi ', ' task_groups not yet implemented ', 1 )
!
v_siz = dffts%nnrx * ( nogrp + 1 )
v_siz = dffts%nnrx * nogrp
!
ALLOCATE( tg_v ( v_siz ) )
ALLOCATE( tg_psic( v_siz ) )