Commit 9c147160 authored by Marco Govoni's avatar Marco Govoni
Browse files

Changed output.

parent c0043635
...@@ -31,7 +31,7 @@ SUBROUTINE do_setup ...@@ -31,7 +31,7 @@ SUBROUTINE do_setup
USE cell_base, ONLY : omega,celldm,at USE cell_base, ONLY : omega,celldm,at
USE fft_base, ONLY : dfftp,dffts USE fft_base, ONLY : dfftp,dffts
USE gvecs, ONLY : ngms_g, ngms USE gvecs, ONLY : ngms_g, ngms
USE gvect, ONLY : ngm_g, ngm USE gvect, ONLY : ngm_g, ngm, ecutrho
USE gvecw, ONLY : ecutwfc USE gvecw, ONLY : ecutwfc
USE io_push USE io_push
USE westcom, ONLY : logfile USE westcom, ONLY : logfile
...@@ -99,8 +99,10 @@ SUBROUTINE do_setup ...@@ -99,8 +99,10 @@ SUBROUTINE do_setup
CALL json%add('system.basis.ngm.proc('//TRIM(ADJUSTL(cip))//')',ngm_i(ip)) CALL json%add('system.basis.ngm.proc('//TRIM(ADJUSTL(cip))//')',ngm_i(ip))
CALL json%add('system.basis.npw.min',MINVAL(npw_i(:))) CALL json%add('system.basis.npw.min',MINVAL(npw_i(:)))
CALL json%add('system.basis.npw.max',MAXVAL(npw_i(:))) CALL json%add('system.basis.npw.max',MAXVAL(npw_i(:)))
CALL json%add('system.basis.npw.sum',SUM(npw_i(:)))
CALL json%add('system.basis.ngm.min',MINVAL(ngm_i(:))) CALL json%add('system.basis.ngm.min',MINVAL(ngm_i(:)))
CALL json%add('system.basis.ngm.max',MAXVAL(ngm_i(:))) CALL json%add('system.basis.ngm.max',MAXVAL(ngm_i(:)))
CALL json%add('system.basis.ngm.sum',SUM(ngm_i(:)))
ENDDO ENDDO
ENDIF ENDIF
DEALLOCATE( npw_i, ngm_i ) DEALLOCATE( npw_i, ngm_i )
...@@ -110,33 +112,35 @@ SUBROUTINE do_setup ...@@ -110,33 +112,35 @@ SUBROUTINE do_setup
IF( mpime == root ) CALL json%add('system.basis.gamma_only',gamma_only) IF( mpime == root ) CALL json%add('system.basis.gamma_only',gamma_only)
CALL io_push_value('ecutwfc [Ry]',ecutwfc,20) CALL io_push_value('ecutwfc [Ry]',ecutwfc,20)
IF( mpime == root ) CALL json%add('system.basis.ecutwfc:ry',ecutwfc) IF( mpime == root ) CALL json%add('system.basis.ecutwfc:ry',ecutwfc)
CALL io_push_value('ecutrho [Ry]',ecutrho,20)
IF( mpime == root ) CALL json%add('system.basis.ecutrho:ry',ecutrho)
CALL io_push_es0('omega [au^3]',omega,20) CALL io_push_es0('omega [au^3]',omega,20)
IF( mpime == root ) CALL json%add('system.cell.omega:au',omega) IF( mpime == root ) CALL json%add('system.cell.omega:au',omega)
IF ( gamma_only ) THEN ! IF ( gamma_only ) THEN
auxi = npw ! auxi = npw
CALL mp_sum(auxi,intra_bgrp_comm) ! CALL mp_sum(auxi,intra_bgrp_comm)
CALL io_push_value('glob. #G',auxi,20) ! CALL io_push_value('glob. #G',auxi,20)
IF( mpime == root ) CALL json%add('system.basis.globg',auxi) ! IF( mpime == root ) CALL json%add('system.basis.globg',auxi)
ELSE ! ELSE
ALLOCATE( ngk_g(nkstot) ) ! ALLOCATE( ngk_g(nkstot) )
!npool = nproc_image / nproc_pool ! !npool = nproc_image / nproc_pool
nkbl = nkstot / kunit ! nkbl = nkstot / kunit
nkl = kunit * ( nkbl / npool ) ! nkl = kunit * ( nkbl / npool )
nkr = ( nkstot - nkl * npool ) / kunit ! nkr = ( nkstot - nkl * npool ) / kunit
IF ( my_pool_id < nkr ) nkl = nkl + kunit ! IF ( my_pool_id < nkr ) nkl = nkl + kunit
iks = nkl*my_pool_id + 1 ! iks = nkl*my_pool_id + 1
IF ( my_pool_id >= nkr ) iks = iks + nkr*kunit ! IF ( my_pool_id >= nkr ) iks = iks + nkr*kunit
ike = iks + nkl - 1 ! ike = iks + nkl - 1
ngk_g = 0 ! ngk_g = 0
ngk_g(iks:ike) = ngk(1:nks) ! ngk_g(iks:ike) = ngk(1:nks)
CALL mp_sum( ngk_g, inter_pool_comm ) ! CALL mp_sum( ngk_g, inter_pool_comm )
CALL mp_sum( ngk_g, intra_pool_comm ) ! CALL mp_sum( ngk_g, intra_pool_comm )
ngk_g = ngk_g / nbgrp ! ngk_g = ngk_g / nbgrp
npwx_g = MAXVAL( ngk_g(1:nkstot) ) ! npwx_g = MAXVAL( ngk_g(1:nkstot) )
CALL io_push_value('glob. #PW',npwx_g,20) ! CALL io_push_value('glob. #PW',npwx_g,20)
IF( mpime == root ) CALL json%add('system.basis.globpw',npwx_g) ! IF( mpime == root ) CALL json%add('system.basis.globpw',npwx_g)
DEALLOCATE( ngk_g ) ! DEALLOCATE( ngk_g )
ENDIF ! ENDIF
CALL io_push_value('nbnd',nbnd,20) CALL io_push_value('nbnd',nbnd,20)
IF( mpime == root ) CALL json%add('system.electron.nbnd',nbnd) IF( mpime == root ) CALL json%add('system.electron.nbnd',nbnd)
CALL io_push_value('nkstot',nkstot,20) CALL io_push_value('nkstot',nkstot,20)
...@@ -165,25 +169,15 @@ SUBROUTINE do_setup ...@@ -165,25 +169,15 @@ SUBROUTINE do_setup
! !
alat = celldm(1) alat = celldm(1)
! !
WRITE( stdout, '(/5x,"sFFT G-space: ",i8," G-vectors", 5x, & WRITE( stdout, '(/5x,"sFFT : (",i4,",",i4,",",i4,")")') dffts%nr1, dffts%nr2, dffts%nr3
& "R-space: (",i4,",",i4,",",i4,")")') & WRITE( stdout, '(/5x,"pFFT : (",i4,",",i4,",",i4,")")') dfftp%nr1, dfftp%nr2, dfftp%nr3
& ngms_g, dffts%nr1, dffts%nr2, dffts%nr3
WRITE( stdout, '( 5x,"dFFT G-space: ",i8," G-vectors", 5x, &
& "R-space: (",i4,",",i4,",",i4,")")') &
& ngm_g, dfftp%nr1, dfftp%nr2, dfftp%nr3
WRITE( stdout, '(/5x,"Cell [a.u.] = ",3f14.6)') alat*at(1,1:3) WRITE( stdout, '(/5x,"Cell [a.u.] = ",3f14.6)') alat*at(1,1:3)
WRITE( stdout, '( 5x," = ",3f14.6)') alat*at(2,1:3) WRITE( stdout, '( 5x," = ",3f14.6)') alat*at(2,1:3)
WRITE( stdout, '( 5x," = ",3f14.6)') alat*at(3,1:3) WRITE( stdout, '( 5x," = ",3f14.6)') alat*at(3,1:3)
WRITE( stdout, '( 5x," ")') WRITE( stdout, '( 5x," ")')
IF( mpime == root ) THEN IF( mpime == root ) THEN
CALL json%add('system.basis.sFFT.ngm',ngms_g) CALL json%add('system.basis.sFFT',(/ dffts%nr1, dffts%nr2, dffts%nr3 /) )
CALL json%add('system.basis.sFFT.nr1',dffts%nr1) CALL json%add('system.basis.pFFT',(/ dfftp%nr1, dfftp%nr2, dfftp%nr3 /) )
CALL json%add('system.basis.sFFT.nr2',dffts%nr2)
CALL json%add('system.basis.sFFT.nr3',dffts%nr3)
CALL json%add('system.basis.dFFT.ngm',ngm_g)
CALL json%add('system.basis.dFFT.nr1',dfftp%nr1)
CALL json%add('system.basis.dFFT.nr2',dfftp%nr2)
CALL json%add('system.basis.dFFT.nr3',dfftp%nr3)
CALL json%add('system.cell.a1:au',alat*at(1:3,1)) CALL json%add('system.cell.a1:au',alat*at(1:3,1))
CALL json%add('system.cell.a2:au',alat*at(1:3,2)) CALL json%add('system.cell.a2:au',alat*at(1:3,2))
CALL json%add('system.cell.a3:au',alat*at(1:3,3)) CALL json%add('system.cell.a3:au',alat*at(1:3,3))
......
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