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pw2gbw.x should work again, courtesy Georgy Samsonidze

This commit is contained in:
Paolo Giannozzi 2018-01-16 18:28:21 +01:00
parent 7d1e4f3c0d
commit a6742d1d9c
2 changed files with 42 additions and 29 deletions
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2
Doc/release-notes
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@ -10,6 +10,8 @@ New in development version:
Problems fixed in development version:
* pw2bgw.x fixed, courtesy G. Samsonidze (Jan.16, 2018)
* Band parallelization was broken in one of the last commits
just before v.6.2.1 (Dec.23, 2017)

69
PP/src/pw2bgw.f90
View File

@ -420,9 +420,11 @@ SUBROUTINE write_wfng ( output_file_name, real_or_complex, symm_type, &
USE klist, ONLY : xk, wk, ngk, nks, nkstot, igk_k
USE lsda_mod, ONLY : nspin, isk
USE mp, ONLY : mp_sum, mp_max, mp_get, mp_bcast, mp_barrier
USE mp_pools, ONLY : me_pool, root_pool, npool, nproc_pool, intra_pool_comm
USE mp_pools, ONLY : me_pool, root_pool, npool, nproc_pool, &
intra_pool_comm, inter_pool_comm
USE mp_wave, ONLY : mergewf
USE mp_world, ONLY : mpime, nproc, world_comm
USE mp_bands, ONLY : intra_bgrp_comm, nbgrp
USE start_k, ONLY : nk1, nk2, nk3, k1, k2, k3
USE symm_base, ONLY : s, ftau, nsym
USE wavefunctions_module, ONLY : evc
@ -697,7 +699,7 @@ SUBROUTINE write_wfng ( output_file_name, real_or_complex, symm_type, &
g_g ( 2, ig_l2g ( ig ) ) = mill ( 2, ig )
g_g ( 3, ig_l2g ( ig ) ) = mill ( 3, ig )
ENDDO
CALL mp_sum ( g_g, intra_pool_comm )
CALL mp_sum ( g_g, intra_bgrp_comm )
ALLOCATE ( igk_l2g ( npwx, nk_l ) )
@ -719,10 +721,12 @@ SUBROUTINE write_wfng ( output_file_name, real_or_complex, symm_type, &
DO ik = 1, nk_l
ngk_g ( ik + iks - 1 ) = ngk ( ik )
ENDDO
CALL mp_sum ( ngk_g, world_comm )
CALL mp_sum( ngk_g, inter_pool_comm )
CALL mp_sum( ngk_g, intra_pool_comm )
ngk_g = ngk_g / nbgrp
npw_g = MAXVAL ( igk_l2g ( :, : ) )
CALL mp_max ( npw_g, world_comm )
CALL mp_max( npw_g, intra_pool_comm )
npwx_g = MAXVAL ( ngk_g ( : ) )
@ -804,7 +808,7 @@ SUBROUTINE write_wfng ( output_file_name, real_or_complex, symm_type, &
itmp ( igk_l2g ( ig, ik - iks + 1 ) ) = igk_l2g ( ig, ik - iks + 1 )
ENDDO
ENDIF
CALL mp_sum ( itmp, world_comm )
CALL mp_sum( itmp, intra_bgrp_comm )
ngg = 0
DO ig = 1, npw_g
IF ( itmp ( ig ) .EQ. ig ) THEN
@ -1217,8 +1221,7 @@ SUBROUTINE write_rhog ( output_file_name, real_or_complex, symm_type, &
USE kinds, ONLY : DP
USE lsda_mod, ONLY : nspin
USE mp, ONLY : mp_sum
USE mp_world, ONLY : world_comm
USE mp_pools, ONLY : intra_pool_comm
USE mp_bands, ONLY : intra_bgrp_comm
USE scf, ONLY : rho
USE symm_base, ONLY : s, ftau, nsym
USE matrix_inversion
@ -1368,8 +1371,8 @@ SUBROUTINE write_rhog ( output_file_name, real_or_complex, symm_type, &
ENDDO
ENDDO
CALL mp_sum ( g_g, intra_pool_comm )
CALL mp_sum ( rhog_g, intra_pool_comm )
CALL mp_sum ( g_g, intra_bgrp_comm )
CALL mp_sum ( rhog_g, intra_bgrp_comm )
DO is = 1, ns
DO ig = 1, ng_g
@ -1427,8 +1430,8 @@ SUBROUTINE calc_rhog (rhog_nvmin, rhog_nvmax)
USE klist, ONLY : xk, nkstot, ngk, nks, igk_k
USE lsda_mod, ONLY : nspin, isk
USE mp, ONLY : mp_sum
USE mp_world, ONLY : world_comm
USE mp_pools, ONLY : inter_pool_comm
USE mp_bands, ONLY : nbgrp, inter_bgrp_comm
USE noncollin_module, ONLY : nspin_mag
USE scf, ONLY : rho
USE symme, ONLY : sym_rho, sym_rho_init
@ -1467,6 +1470,8 @@ SUBROUTINE calc_rhog (rhog_nvmin, rhog_nvmax)
ENDDO
ENDDO
CALL mp_sum (rho%of_r, inter_pool_comm)
CALL mp_sum (rho%of_r, inter_bgrp_comm)
rho%of_r = rho%of_r / nbgrp
! take rho to G-space
DO is = 1, nspin
@ -1500,7 +1505,7 @@ SUBROUTINE write_vxcg ( output_file_name, real_or_complex, symm_type, &
USE kinds, ONLY : DP
USE lsda_mod, ONLY : nspin
USE mp, ONLY : mp_sum
USE mp_pools, ONLY : intra_pool_comm
USE mp_bands, ONLY : intra_bgrp_comm
USE scf, ONLY : rho, rho_core, rhog_core
USE symm_base, ONLY : s, ftau, nsym
USE wavefunctions_module, ONLY : psic
@ -1660,8 +1665,8 @@ SUBROUTINE write_vxcg ( output_file_name, real_or_complex, symm_type, &
ENDDO
ENDDO
CALL mp_sum ( g_g, intra_pool_comm )
CALL mp_sum ( vxcg_g, intra_pool_comm )
CALL mp_sum ( g_g, intra_bgrp_comm )
CALL mp_sum ( vxcg_g, intra_bgrp_comm )
IF ( ionode ) THEN
OPEN ( unit = unit, file = TRIM ( output_file_name ), &
@ -1712,7 +1717,7 @@ SUBROUTINE write_vxc0 ( output_file_name, vxc_zero_rho_core )
USE kinds, ONLY : DP
USE lsda_mod, ONLY : nspin
USE mp, ONLY : mp_sum
USE mp_pools, ONLY : intra_pool_comm
USE mp_bands, ONLY : intra_bgrp_comm
USE scf, ONLY : rho, rho_core, rhog_core
USE wavefunctions_module, ONLY : psic
@ -1758,7 +1763,7 @@ SUBROUTINE write_vxc0 ( output_file_name, vxc_zero_rho_core )
ENDDO
ENDDO
CALL mp_sum ( vxc0_g, intra_pool_comm )
CALL mp_sum ( vxc0_g, intra_bgrp_comm )
DO is = 1, ns
vxc0_g ( is ) = vxc0_g ( is ) * CMPLX ( RYTOEV, 0.0D0, KIND=dp )
@ -1805,7 +1810,8 @@ SUBROUTINE write_vxc_r (output_file_name, diag_nmin, diag_nmax, &
USE klist, ONLY : xk, nkstot, nks, ngk, igk_k
USE lsda_mod, ONLY : nspin, isk
USE mp, ONLY : mp_sum
USE mp_pools, ONLY : intra_pool_comm, inter_pool_comm
USE mp_pools, ONLY : inter_pool_comm
USE mp_bands, ONLY : intra_bgrp_comm
USE scf, ONLY : rho, rho_core, rhog_core
USE wavefunctions_module, ONLY : evc, psic
USE wvfct, ONLY : nbnd
@ -1890,7 +1896,7 @@ SUBROUTINE write_vxc_r (output_file_name, diag_nmin, diag_nmax, &
* (dble (psic (ir)) **2 + aimag (psic (ir)) **2)
ENDDO
dummyr = dummyr * rytoev / dble (dfftp%nr1x * dfftp%nr2x * dfftp%nr3x)
CALL mp_sum (dummyr, intra_pool_comm)
CALL mp_sum (dummyr, intra_bgrp_comm)
mtxeld (ib - diag_nmin + 1, ik) = dummyr
ENDDO
ENDIF
@ -1915,7 +1921,7 @@ SUBROUTINE write_vxc_r (output_file_name, diag_nmin, diag_nmax, &
dummyc = dummyc &
* CMPLX (rytoev / dble (dfftp%nr1x * dfftp%nr2x * dfftp%nr3x), &
0.0D0, KIND=dp)
CALL mp_sum (dummyc, intra_pool_comm)
CALL mp_sum (dummyc, intra_bgrp_comm)
mtxelo (ib2 - offdiag_nmin + 1, ib - offdiag_nmin &
+ 1, ik) = dummyc
ENDDO
@ -1991,7 +1997,8 @@ SUBROUTINE write_vxc_g (output_file_name, diag_nmin, diag_nmax, &
USE klist, ONLY : xk, nkstot, nks, ngk, igk_k
USE lsda_mod, ONLY : nspin, isk
USE mp, ONLY : mp_sum
USE mp_pools, ONLY : intra_pool_comm, inter_pool_comm
USE mp_pools, ONLY : inter_pool_comm
USE mp_bands, ONLY : intra_bgrp_comm
USE scf, ONLY : rho, rho_core, rhog_core
USE wavefunctions_module, ONLY : evc, psic
USE wvfct, ONLY : npwx, nbnd
@ -2091,7 +2098,7 @@ SUBROUTINE write_vxc_g (output_file_name, diag_nmin, diag_nmax, &
dummy = dummy + conjg (psic (ig)) * hpsi (ig)
ENDDO
dummy = dummy * CMPLX (rytoev, 0.0D0, KIND=dp)
CALL mp_sum (dummy, intra_pool_comm)
CALL mp_sum (dummy, intra_bgrp_comm)
mtxeld (ib - diag_nmin + 1, ik) = dummy
ENDDO
ENDIF
@ -2126,7 +2133,7 @@ SUBROUTINE write_vxc_g (output_file_name, diag_nmin, diag_nmax, &
dummy = dummy + conjg (psic2 (ig)) * hpsi (ig)
ENDDO
dummy = dummy * CMPLX (rytoev, 0.0D0, KIND=dp)
CALL mp_sum (dummy, intra_pool_comm)
CALL mp_sum (dummy, intra_bgrp_comm)
mtxelo (ib2 - offdiag_nmin + 1, ib - offdiag_nmin &
+ 1, ik) = dummy
ENDDO
@ -2197,7 +2204,7 @@ SUBROUTINE write_vscg ( output_file_name, real_or_complex, symm_type )
USE kinds, ONLY : DP
USE lsda_mod, ONLY : nspin
USE mp, ONLY : mp_sum
USE mp_pools, ONLY : intra_pool_comm
USE mp_bands, ONLY : intra_bgrp_comm
USE scf, ONLY : vltot, v
USE symm_base, ONLY : s, ftau, nsym
USE wavefunctions_module, ONLY : psic
@ -2353,8 +2360,8 @@ SUBROUTINE write_vscg ( output_file_name, real_or_complex, symm_type )
ENDDO
ENDDO
CALL mp_sum ( g_g, intra_pool_comm )
CALL mp_sum ( vscg_g, intra_pool_comm )
CALL mp_sum ( g_g, intra_bgrp_comm )
CALL mp_sum ( vscg_g, intra_bgrp_comm )
IF ( ionode ) THEN
OPEN ( unit = unit, file = TRIM ( output_file_name ), &
@ -2408,7 +2415,9 @@ SUBROUTINE write_vkbg (output_file_name, symm_type, wfng_kgrid, &
USE lsda_mod, ONLY : nspin, isk
USE mp, ONLY : mp_sum, mp_max, mp_get, mp_barrier
USE mp_world, ONLY : mpime, nproc, world_comm
USE mp_pools, ONLY : me_pool, root_pool, npool, nproc_pool, intra_pool_comm
USE mp_bands, ONLY : intra_bgrp_comm, nbgrp
USE mp_pools, ONLY : me_pool, root_pool, npool, nproc_pool, &
intra_pool_comm, inter_pool_comm
USE mp_wave, ONLY : mergewf
USE start_k, ONLY : nk1, nk2, nk3, k1, k2, k3
USE symm_base, ONLY : s, ftau, nsym
@ -2571,7 +2580,7 @@ SUBROUTINE write_vkbg (output_file_name, symm_type, wfng_kgrid, &
gvec ( 2, ig_l2g ( ig ) ) = mill ( 2, ig )
gvec ( 3, ig_l2g ( ig ) ) = mill ( 3, ig )
ENDDO
CALL mp_sum ( gvec, intra_pool_comm )
CALL mp_sum ( gvec, intra_bgrp_comm )
ALLOCATE ( ngk_g ( nkstot ) )
ALLOCATE ( igk_l2g ( npwx, nks ) )
@ -2586,9 +2595,11 @@ SUBROUTINE write_vkbg (output_file_name, symm_type, wfng_kgrid, &
DO ik = 1, nks
ngk_g ( ik + iks - 1 ) = ngk ( ik )
ENDDO
CALL mp_sum ( ngk_g, world_comm )
CALL mp_sum ( ngk_g, inter_pool_comm )
CALL mp_sum ( ngk_g, intra_pool_comm )
ngk_g = ngk_g / nbgrp
npw_g = MAXVAL ( igk_l2g ( :, : ) )
CALL mp_max ( npw_g, world_comm )
CALL mp_max ( npw_g, intra_pool_comm )
npwx_g = MAXVAL ( ngk_g ( : ) )
CALL cryst_to_cart (nkstot, xk, at, -1)
@ -2643,7 +2654,7 @@ SUBROUTINE write_vkbg (output_file_name, symm_type, wfng_kgrid, &
itmp ( igk_l2g ( ig, ik - iks + 1 ) ) = igk_l2g ( ig, ik - iks + 1 )
ENDDO
ENDIF
CALL mp_sum ( itmp, world_comm )
CALL mp_sum ( itmp, intra_bgrp_comm )
ngg = 0
DO ig = 1, npw_g
IF ( itmp ( ig ) .EQ. ig ) THEN