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

Merge branch 'master' into 'develop' 

Cleanup of parallel modules:

See merge request QEF/q-e!293
This commit is contained in:
giannozz 2019-01-31 19:53:12 +00:00
parent 70bb994dde 814c3d5615
commit 649ff5de85
62 changed files with 353 additions and 359 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

2
HP/src/hp_dnsq.f90
View File

@ -31,7 +31,7 @@ SUBROUTINE hp_dnsq (lmetq0, iter, conv_root, dnsq)
USE ener, ONLY : ef
USE uspp, ONLY : okvan
USE buffers, ONLY : get_buffer
USE mp_global, ONLY : intra_pool_comm, inter_pool_comm
USE mp_pools, ONLY : intra_pool_comm, inter_pool_comm
USE mp, ONLY : mp_sum
USE io_files, ONLY : seqopn
USE io_global, ONLY : stdout

2
HP/src/hp_dvpsi_pert.f90
View File

@ -31,7 +31,7 @@ subroutine hp_dvpsi_pert (ik)
USE klist, ONLY : ngk
USE buffers, ONLY : save_buffer, get_buffer
USE wvfct, ONLY : npwx, nbnd
USE mp_global, ONLY : intra_pool_comm
USE mp_pools, ONLY : intra_pool_comm
USE mp, ONLY : mp_sum
USE eqv, ONLY : dvpsi
USE qpoint, ONLY : nksq, ikks, ikqs

5
HP/src/hp_readin.f90
View File

@ -138,8 +138,7 @@ SUBROUTINE input_sanity()
USE fixed_occ, ONLY : tfixed_occ
USE cellmd, ONLY : lmovecell
USE noncollin_module, ONLY : i_cons, noncolin
USE mp_global, ONLY : nproc_pool, nproc_pool_file, &
nproc_image_file, nproc_image, nproc_bgrp_file
USE mp_bands, ONLY : nbgrp
USE ldaU, ONLY : lda_plus_u, U_projection, lda_plus_u_kind, Hubbard_J0
!is_hubbard_back
!
@ -198,7 +197,7 @@ SUBROUTINE input_sanity()
!
IF (lmovecell) CALL errore('hp_readin','The HP code is not working after vc-relax',1)
!
IF (nproc_bgrp_file /= nproc_pool_file) CALL errore('hp_readin', &
IF (nbgrp > 1) CALL errore('hp_readin', &
& 'band parallelization is not implemented in HP',1)
!
IF (i_cons /= 0) CALL errore('hp_readin',&

2
HP/src/hp_solve_linear_system.f90
View File

@ -36,7 +36,7 @@ SUBROUTINE hp_solve_linear_system (na, iq)
USE paw_variables, ONLY : okpaw
USE paw_onecenter, ONLY : paw_dpotential
USE paw_symmetry, ONLY : paw_dusymmetrize, paw_dumqsymmetrize
USE mp_global, ONLY : inter_pool_comm, intra_pool_comm
USE mp_pools, ONLY : inter_pool_comm, intra_pool_comm
USE mp, ONLY : mp_sum
USE hp_efermi_shift, ONLY : hp_ef_shift, def
USE eqv, ONLY : dvpsi, dpsi, evq

8
HP/src/make.depend
View File

@ -55,7 +55,7 @@ hp_dnsq.o : ../../Modules/io_files.o
hp_dnsq.o : ../../Modules/io_global.o
hp_dnsq.o : ../../Modules/ions_base.o
hp_dnsq.o : ../../Modules/kind.o
hp_dnsq.o : ../../Modules/mp_global.o
hp_dnsq.o : ../../Modules/mp_pools.o
hp_dnsq.o : ../../Modules/uspp.o
hp_dnsq.o : ../../Modules/wavefunctions.o
hp_dnsq.o : ../../PW/src/buffers.o
@ -79,7 +79,7 @@ hp_dvpsi_pert.o : ../../LR_Modules/lrcom.o
hp_dvpsi_pert.o : ../../Modules/io_files.o
hp_dvpsi_pert.o : ../../Modules/ions_base.o
hp_dvpsi_pert.o : ../../Modules/kind.o
hp_dvpsi_pert.o : ../../Modules/mp_global.o
hp_dvpsi_pert.o : ../../Modules/mp_pools.o
hp_dvpsi_pert.o : ../../Modules/wavefunctions.o
hp_dvpsi_pert.o : ../../PW/src/buffers.o
hp_dvpsi_pert.o : ../../PW/src/ldaU.o
@ -203,7 +203,7 @@ hp_readin.o : ../../Modules/input_parameters.o
hp_readin.o : ../../Modules/io_files.o
hp_readin.o : ../../Modules/io_global.o
hp_readin.o : ../../Modules/kind.o
hp_readin.o : ../../Modules/mp_global.o
hp_readin.o : ../../Modules/mp_bands.o
hp_readin.o : ../../Modules/mp_world.o
hp_readin.o : ../../Modules/noncol.o
hp_readin.o : ../../PW/src/ldaU.o
@ -260,7 +260,7 @@ hp_solve_linear_system.o : ../../Modules/fft_base.o
hp_solve_linear_system.o : ../../Modules/io_global.o
hp_solve_linear_system.o : ../../Modules/ions_base.o
hp_solve_linear_system.o : ../../Modules/kind.o
hp_solve_linear_system.o : ../../Modules/mp_global.o
hp_solve_linear_system.o : ../../Modules/mp_pools.o
hp_solve_linear_system.o : ../../Modules/noncol.o
hp_solve_linear_system.o : ../../Modules/paw_variables.o
hp_solve_linear_system.o : ../../Modules/recvec.o

4
LR_Modules/commutator_Vhubx_psi.f90
View File

@ -39,7 +39,7 @@ SUBROUTINE commutator_Vhubx_psi(ik, ipol)
USE gvect, ONLY : g
USE scf, ONLY : rho
USE mp, ONLY : mp_sum
USE mp_global, ONLY : intra_pool_comm
USE mp_pools, ONLY : intra_pool_comm
USE units_lr, ONLY : iuatwfc, iuatswfc
USE buffers, ONLY : get_buffer
!
@ -396,7 +396,7 @@ SUBROUTINE vecqqproj (npw, vec1, vec2, vec3, dpqq)
USE uspp, ONLY : qq_nt, nkb
USE wvfct, ONLY : npwx
USE mp, ONLY : mp_sum
USE mp_global, ONLY : intra_pool_comm
USE mp_pools, ONLY : intra_pool_comm
USE control_lr, ONLY : ofsbeta
!
IMPLICIT NONE

2
LR_Modules/dv_rVV10.f90
View File

@ -13,7 +13,7 @@ MODULE ph_rVV10
USE constants, ONLY : pi, e2
USE kernel_table, ONLY : q_mesh, Nr_points, Nqs, r_max
USE mp, ONLY : mp_bcast, mp_sum, mp_barrier
USE mp_global, ONLY : me_pool, nproc_pool, intra_pool_comm, root_pool
USE mp_pools, ONLY : me_pool, nproc_pool, intra_pool_comm, root_pool
USE io_global, ONLY : ionode
USE fft_base, ONLY : dfftp
USE fft_interfaces, ONLY : fwfft, invfft

2
LR_Modules/dv_vdW_DF.f90
View File

@ -13,7 +13,7 @@ MODULE ph_vdW_DF
USE constants, ONLY : pi, e2
USE kernel_table, ONLY : q_mesh, Nr_points, Nqs, r_max
USE mp, ONLY : mp_bcast, mp_sum, mp_barrier
USE mp_global, ONLY : me_pool, nproc_pool, intra_pool_comm, root_pool
USE mp_pools, ONLY : me_pool, nproc_pool, intra_pool_comm, root_pool
USE io_global, ONLY : ionode
USE fft_base, ONLY : dfftp
USE fft_interfaces, ONLY : fwfft, invfft

2
LR_Modules/h_prec.f90
View File

@ -23,7 +23,7 @@ subroutine h_prec (ik, evq, h_diag)
USE gvect, ONLY : gstart
USE control_lr, ONLY : nbnd_occ
USE mp, ONLY : mp_sum
USE mp_global, ONLY : intra_bgrp_comm
USE mp_bands, ONLY : intra_bgrp_comm
USE control_flags, ONLY : gamma_only
USE noncollin_module, ONLY : noncolin, npol
!

2
LR_Modules/lr_orthoUwfc.f90
View File

@ -37,7 +37,7 @@ SUBROUTINE lr_orthoUwfc (lflag)
USE buffers, ONLY : save_buffer
USE io_global, ONLY : stdout
USE mp, ONLY : mp_sum
USE mp_global, ONLY : intra_pool_comm
USE mp_pools, ONLY : intra_pool_comm
USE noncollin_module, ONLY : noncolin, npol
USE qpoint, ONLY : nksq, ikks, ikqs
USE control_lr, ONLY : lgamma

4
LR_Modules/lr_sm1_psi.f90
View File

@ -37,7 +37,7 @@ SUBROUTINE lr_sm1_psi (recalculate, ik, lda, n, m, psi, spsi)
USE uspp_param, ONLY : nh, upf
USE ions_base, ONLY : ityp,nat,ntyp=>nsp
USE mp, ONLY : mp_sum
USE mp_global, ONLY : intra_bgrp_comm
USE mp_bands, ONLY : intra_bgrp_comm
USE noncollin_module, ONLY : noncolin, npol
USE matrix_inversion
!
@ -455,7 +455,7 @@ SUBROUTINE lr_sm1_psiq (recalculate, ik, lda, n, m, psi, spsi)
USE ions_base, ONLY : ityp,nat,ntyp=>nsp
USE becmod, ONLY : bec_type, becp, calbec
USE mp, ONLY : mp_sum
USE mp_global, ONLY : intra_bgrp_comm
USE mp_bands, ONLY : intra_bgrp_comm
USE noncollin_module, ONLY : noncolin, npol, nspin_mag
USE matrix_inversion
!

12
LR_Modules/make.depend
View File

@ -101,7 +101,7 @@ commutator_Vhubx_psi.o : ../Modules/cell_base.o
commutator_Vhubx_psi.o : ../Modules/io_files.o
commutator_Vhubx_psi.o : ../Modules/ions_base.o
commutator_Vhubx_psi.o : ../Modules/kind.o
commutator_Vhubx_psi.o : ../Modules/mp_global.o
commutator_Vhubx_psi.o : ../Modules/mp_pools.o
commutator_Vhubx_psi.o : ../Modules/recvec.o
commutator_Vhubx_psi.o : ../Modules/uspp.o
commutator_Vhubx_psi.o : ../Modules/wavefunctions.o
@ -163,7 +163,7 @@ dv_rVV10.o : ../Modules/fft_base.o
dv_rVV10.o : ../Modules/io_global.o
dv_rVV10.o : ../Modules/kernel_table.o
dv_rVV10.o : ../Modules/kind.o
dv_rVV10.o : ../Modules/mp_global.o
dv_rVV10.o : ../Modules/mp_pools.o
dv_rVV10.o : ../Modules/recvec.o
dv_rVV10.o : ../Modules/xc_rVV10.o
dv_rVV10.o : ../UtilXlib/mp.o
@ -176,7 +176,7 @@ dv_vdW_DF.o : ../Modules/fft_base.o
dv_vdW_DF.o : ../Modules/io_global.o
dv_vdW_DF.o : ../Modules/kernel_table.o
dv_vdW_DF.o : ../Modules/kind.o
dv_vdW_DF.o : ../Modules/mp_global.o
dv_vdW_DF.o : ../Modules/mp_pools.o
dv_vdW_DF.o : ../Modules/recvec.o
dv_vdW_DF.o : ../Modules/xc_vdW_DF.o
dv_vdW_DF.o : ../UtilXlib/mp.o
@ -185,7 +185,7 @@ dynmat_sub.o : ../Modules/constants.o
dynmat_sub.o : ../Modules/kind.o
h_prec.o : ../Modules/control_flags.o
h_prec.o : ../Modules/kind.o
h_prec.o : ../Modules/mp_global.o
h_prec.o : ../Modules/mp_bands.o
h_prec.o : ../Modules/noncol.o
h_prec.o : ../Modules/recvec.o
h_prec.o : ../PW/src/pwcom.o
@ -247,7 +247,7 @@ lr_orthoUwfc.o : ../Modules/control_flags.o
lr_orthoUwfc.o : ../Modules/io_files.o
lr_orthoUwfc.o : ../Modules/io_global.o
lr_orthoUwfc.o : ../Modules/kind.o
lr_orthoUwfc.o : ../Modules/mp_global.o
lr_orthoUwfc.o : ../Modules/mp_pools.o
lr_orthoUwfc.o : ../Modules/noncol.o
lr_orthoUwfc.o : ../Modules/uspp.o
lr_orthoUwfc.o : ../PW/src/atomic_wfc_mod.o
@ -261,7 +261,7 @@ lr_sm1_psi.o : ../Modules/control_flags.o
lr_sm1_psi.o : ../Modules/invmat.o
lr_sm1_psi.o : ../Modules/ions_base.o
lr_sm1_psi.o : ../Modules/kind.o
lr_sm1_psi.o : ../Modules/mp_global.o
lr_sm1_psi.o : ../Modules/mp_bands.o
lr_sm1_psi.o : ../Modules/noncol.o
lr_sm1_psi.o : ../Modules/uspp.o
lr_sm1_psi.o : ../PW/src/pwcom.o

2
Modules/Makefile
View File

@ -117,7 +117,7 @@ wypos.o \
zdotc_wrapper.o \
zvscal.o
# list of subrooutines and functions (not modules) previously found in flib/
# list of subroutines and functions (not modules) previously found in flib/
OBJS = \
atomic_number.o \

4
Modules/make.depend
View File

@ -228,7 +228,7 @@ pseudo_types.o : kind.o
pseudo_types.o : radial_grids.o
pw_dot.o : ../UtilXlib/mp.o
pw_dot.o : kind.o
pw_dot.o : mp_global.o
pw_dot.o : mp_pools.o
pw_dot.o : recvec.o
qeh5_module.o : kind.o
qes_libs.o : kind.o
@ -266,7 +266,7 @@ qmmm.o : input_parameters.o
qmmm.o : io_global.o
qmmm.o : ions_base.o
qmmm.o : kind.o
qmmm.o : mp_global.o
qmmm.o : mp_pools.o
qmmm.o : mp_world.o
radial_gradients.o : kind.o
radial_grids.o : constants.o

8
Modules/pw_dot.f90
View File

@ -12,10 +12,10 @@ SUBROUTINE pw_dot(sum_over_nodes,n,m,a,lda,b,ldb,c)
! calculate m dot products c_i = real( a^*_ij b_ji )
! using half G vectors or half PWs
!
USE kinds, ONLY: DP
USE gvect, ONLY: gstart
USE mp_global, ONLY : intra_pool_comm
USE mp, ONLY : mp_sum
USE kinds, ONLY: DP
USE gvect, ONLY: gstart
USE mp_pools, ONLY: intra_pool_comm
USE mp, ONLY: mp_sum
IMPLICIT NONE
! input
INTEGER :: n, m, lda, ldb

4
Modules/qmmm.f90
View File

@ -10,8 +10,8 @@ MODULE qmmm
!==---------------------------------------------------------------------==!
USE io_global, ONLY : ionode, ionode_id, stdout
USE mp_world, ONLY : world_comm
USE mp_global, ONLY : me_pool, intra_pool_comm ! added
USE mp, ONLY : mp_bcast, mp_barrier, mp_abort, mp_sum ! added
USE mp_pools, ONLY : intra_pool_comm
USE mp, ONLY : mp_bcast, mp_barrier, mp_abort, mp_sum
USE kinds, ONLY : DP
USE parallel_include
IMPLICIT NONE

1
NEB/examples/clean_all
View File

@ -1,4 +1,5 @@
#!/bin/bash
\rm pw_?.in >& /dev/null
\rm -rf *.out >& /dev/null
\rm -rf */results* >& /dev/null

0
NEB/examples/neb0.in Executable file → Normal file
View File

4
NEB/src/make.depend
View File

@ -79,7 +79,7 @@ path_base.o : ../../Modules/io_files.o
path_base.o : ../../Modules/io_global.o
path_base.o : ../../Modules/ions_base.o
path_base.o : ../../Modules/kind.o
path_base.o : ../../Modules/mp_global.o
path_base.o : ../../Modules/mp_images.o
path_base.o : ../../Modules/mp_world.o
path_base.o : ../../Modules/random_numbers.o
path_base.o : ../../UtilXlib/mp.o
@ -91,7 +91,7 @@ path_base.o : path_io_units_module.o
path_base.o : path_opt_routines.o
path_base.o : path_reparametrisation.o
path_base.o : path_variables.o
path_gen_inputs.o : ../../Modules/mp_global.o
path_gen_inputs.o : ../../UtilXlib/mp.o
path_input_parameters_module.o : ../../Modules/kind.o
path_interpolation.o : ../../Modules/basic_algebra_routines.o
path_interpolation.o : ../../Modules/cell_base.o

5
NEB/src/path_base.f90
View File

@ -59,7 +59,7 @@ MODULE path_base
USE control_flags, ONLY : conv_elec
USE ions_base, ONLY : amass, ityp
USE io_files, ONLY : prefix, tmp_dir
USE mp_global, ONLY : nimage
USE mp_images, ONLY : nimage
USE path_input_parameters_module, ONLY : pos_ => pos, &
climbing_ => climbing, &
input_images, nstep_path_ => nstep_path
@ -291,6 +291,7 @@ MODULE path_base
ALLOCATE( image_spacing( input_images - 1 ) )
!
tooclose = .false.
image_spacing(:) = 0.0_dp
DO i = 1, input_images - 1
!
dr(:,i) = ( pos(:,i+1) - pos(:,i) )
@ -645,7 +646,7 @@ MODULE path_base
USE path_variables, ONLY : pos, posold, num_of_images, grad, &
use_freezing, first_last_opt, path_thr, &
error, frozen, lquick_min
USE mp_global, ONLY : nimage
USE mp_images, ONLY : nimage
!
IMPLICIT NONE
!

2
NEB/src/path_gen_inputs.f90
View File

@ -8,7 +8,7 @@
!----------------------------------------------------------------------------
SUBROUTINE path_gen_inputs(parse_file_name,engine_prefix,nimage,root,comm)
!
USE mp_global, ONLY : mp_rank
USE mp, ONLY : mp_rank
!
IMPLICIT NONE
!

2
PP/src/add_shift_cc.f90
View File

@ -24,7 +24,7 @@ SUBROUTINE add_shift_cc (shift_cc)
USE scf, ONLY: rho, rho_core, rhog_core
USE control_flags, ONLY: gamma_only
USE wavefunctions, ONLY : psic
USE mp_global, ONLY : intra_pool_comm
USE mp_pools, ONLY : intra_pool_comm
USE mp, ONLY : mp_sum
IMPLICIT NONE

4
PP/src/add_shift_lc.f90
View File

@ -15,8 +15,8 @@ SUBROUTINE add_shift_lc (nat, tau, ityp, alat, omega, ngm, ngl, &
USE constants, ONLY : tpi
USE fft_base, ONLY: dfftp
USE fft_interfaces, ONLY : fwfft
USE mp_global, ONLY : intra_pool_comm
USE mp, ONLY : mp_sum
USE mp_pools, ONLY : intra_pool_comm
USE mp, ONLY : mp_sum
IMPLICIT NONE
!

8
PP/src/add_shift_us.f90
View File

@ -56,8 +56,8 @@ SUBROUTINE add_shift_us( shift_nl )
!
! ... calculation at gamma
!
USE mp_global, ONLY: inter_pool_comm, intra_pool_comm
USE mp, ONLY: mp_sum
USE mp_pools, ONLY: inter_pool_comm, intra_pool_comm
USE mp, ONLY: mp_sum
IMPLICIT NONE
!
@ -146,8 +146,8 @@ SUBROUTINE add_shift_us( shift_nl )
SUBROUTINE add_shift_us_k()
!-----------------------------------------------------------------------
!
USE mp_global, ONLY: inter_pool_comm, intra_pool_comm
USE mp, ONLY: mp_sum
USE mp_pools, ONLY: inter_pool_comm, intra_pool_comm
USE mp, ONLY: mp_sum
IMPLICIT NONE
!

2
PP/src/addusdens1d.f90
View File

@ -23,7 +23,7 @@ SUBROUTINE addusdens1d (plan, prho)
USE lsda_mod, ONLY: current_spin
USE uspp, ONLY: becsum
USE uspp_param, ONLY: upf, lmaxq, nh
USE mp_global, ONLY : intra_bgrp_comm
USE mp_bands, ONLY : intra_bgrp_comm
USE mp, ONLY : mp_sum
!

40
PP/src/bands.f90
View File

@ -14,8 +14,8 @@ PROGRAM do_bands
!
!
USE io_files, ONLY : prefix, tmp_dir
USE mp_global, ONLY : npool, nproc_pool, nproc_file, &
nproc_pool_file, mp_startup
USE mp_global, ONLY : mp_startup
USE mp_pools, ONLY : npool
USE control_flags, ONLY : gamma_only
USE environment, ONLY : environment_start, environment_end
USE wvfct, ONLY : nbnd
@ -24,7 +24,7 @@ PROGRAM do_bands
USE lsda_mod, ONLY : nspin
USE io_global, ONLY : ionode, ionode_id, stdout
USE mp, ONLY : mp_bcast
USE mp_world, ONLY : world_comm
USE mp_images, ONLY : intra_image_comm
!
IMPLICIT NONE
!
@ -75,23 +75,23 @@ PROGRAM do_bands
ENDIF
!
!
CALL mp_bcast( ios, ionode_id, world_comm )
CALL mp_bcast( ios, ionode_id, intra_image_comm )
IF (ios /= 0) CALL errore ('bands', 'reading bands namelist', abs(ios) )
!
! ... Broadcast variables
!
CALL mp_bcast( tmp_dir, ionode_id, world_comm )
CALL mp_bcast( prefix, ionode_id, world_comm )
CALL mp_bcast( filband, ionode_id, world_comm )
CALL mp_bcast( filp, ionode_id, world_comm )
CALL mp_bcast( spin_component, ionode_id, world_comm )
CALL mp_bcast( firstk, ionode_id, world_comm )
CALL mp_bcast( lastk, ionode_id, world_comm )
CALL mp_bcast( lp, ionode_id, world_comm )
CALL mp_bcast( lsym, ionode_id, world_comm )
CALL mp_bcast( lsigma, ionode_id, world_comm )
CALL mp_bcast( no_overlap, ionode_id, world_comm )
CALL mp_bcast( plot_2d, ionode_id, world_comm )
CALL mp_bcast( tmp_dir, ionode_id, intra_image_comm )
CALL mp_bcast( prefix, ionode_id, intra_image_comm )
CALL mp_bcast( filband, ionode_id, intra_image_comm )
CALL mp_bcast( filp, ionode_id, intra_image_comm )
CALL mp_bcast( spin_component, ionode_id, intra_image_comm )
CALL mp_bcast( firstk, ionode_id, intra_image_comm )
CALL mp_bcast( lastk, ionode_id, intra_image_comm )
CALL mp_bcast( lp, ionode_id, intra_image_comm )
CALL mp_bcast( lsym, ionode_id, intra_image_comm )
CALL mp_bcast( lsigma, ionode_id, intra_image_comm )
CALL mp_bcast( no_overlap, ionode_id, intra_image_comm )
CALL mp_bcast( plot_2d, ionode_id, intra_image_comm )
IF (plot_2d) THEN
lsym=.false.
@ -158,7 +158,7 @@ SUBROUTINE punch_band (filband, spin_component, lsigma, no_overlap)
USE wavefunctions, ONLY : evc
USE io_global, ONLY : ionode, ionode_id, stdout
USE mp, ONLY : mp_bcast
USE mp_world, ONLY : world_comm
USE mp_images, ONLY : intra_image_comm
USE becmod, ONLY : calbec, bec_type, allocate_bec_type, &
deallocate_bec_type, becp
@ -203,7 +203,7 @@ SUBROUTINE punch_band (filband, spin_component, lsigma, no_overlap)
!
ENDIF
!
CALL mp_bcast( ios, ionode_id, world_comm )
CALL mp_bcast( ios, ionode_id, intra_image_comm )
IF ( ios(0) /= 0 ) &
CALL errore ('punch_band', 'Opening filband file', abs(ios(0)) )
DO ipol=1,4
@ -428,7 +428,7 @@ SUBROUTINE punch_band_2d(filband,spin_component)
USE io_files, ONLY : iuntmp
USE io_global, ONLY : ionode, ionode_id
USE mp, ONLY : mp_bcast
USE mp_world, ONLY : world_comm
USE mp_images, ONLY : intra_image_comm
IMPLICIT NONE
CHARACTER(LEN=256),INTENT(IN) :: filband
@ -492,7 +492,7 @@ loop_k: DO j=start_k+2, nkstot
filename=TRIM(filband) // '.' // TRIM(int_to_char(ibnd))
IF (ionode) &
open(unit=iuntmp,file=filename,status='unknown', err=100, iostat=ios)
CALL mp_bcast(ios,ionode_id, world_comm)
CALL mp_bcast(ios,ionode_id, intra_image_comm)
100 CALL errore('punch_band_2d','Problem opening outputfile',ios)
ijk=0
DO i1=1,n1

2
PP/src/compute_sigma_avg.f90
View File

@ -23,7 +23,7 @@ SUBROUTINE compute_sigma_avg(sigma_avg,becp_nc,ik,lsigma)
USE gvecs, ONLY : doublegrid
USE scf, ONLY : rho
USE ions_base, ONLY : nat, ntyp => nsp, ityp
USE mp_global, ONLY : me_pool, intra_bgrp_comm
USE mp_bands, ONLY : intra_bgrp_comm
USE mp, ONLY : mp_sum
USE fft_base, ONLY : dffts, dfftp
USE fft_interfaces, ONLY : invfft, fft_interpolate

2
PP/src/do_shift_ew.f90
View File

@ -17,7 +17,7 @@ SUBROUTINE do_shift_ew (alat, nat, ntyp, ityp, zv, delta_zv, at, bg, tau, &
!
USE kinds, ONLY : DP
USE constants, ONLY : tpi, e2
USE mp_global, ONLY : intra_pool_comm
USE mp_pools, ONLY : intra_pool_comm
USE mp, ONLY : mp_sum
IMPLICIT NONE
!

38
PP/src/epsilon.f90
View File

@ -147,14 +147,14 @@ PROGRAM epsilon
USE kinds, ONLY : DP
USE io_global, ONLY : stdout, ionode, ionode_id
USE mp, ONLY : mp_bcast
USE mp_world, ONLY : world_comm
USE mp_global, ONLY : mp_startup
USE mp_images, ONLY : intra_image_comm
USE io_files, ONLY : tmp_dir, prefix
USE constants, ONLY : RYTOEV
USE ener, ONLY : ef
USE klist, ONLY : lgauss, ltetra
USE wvfct, ONLY : nbnd
USE lsda_mod, ONLY : nspin
USE mp_global, ONLY : mp_startup
USE environment, ONLY : environment_start, environment_end
USE grid_module, ONLY : grid_build, grid_destroy
!
@ -219,7 +219,7 @@ PROGRAM epsilon
!
IF ( ionode ) READ (5, inputpp, IOSTAT=ios)
!
CALL mp_bcast ( ios, ionode_id, world_comm )
CALL mp_bcast ( ios, ionode_id, intra_image_comm )
IF (ios/=0) CALL errore('epsilon', 'reading namelist INPUTPP', abs(ios))
!
IF ( ionode ) THEN
@ -230,25 +230,25 @@ PROGRAM epsilon
!
ENDIF
!
CALL mp_bcast ( ios, ionode_id, world_comm )
CALL mp_bcast ( ios, ionode_id, intra_image_comm )
IF (ios/=0) CALL errore('epsilon', 'reading namelist ENERGY_GRID', abs(ios))
!
! ... Broadcast variables
!
IF (ionode) WRITE( stdout, "( 5x, 'Broadcasting variables...' ) " )
CALL mp_bcast( smeartype, ionode_id, world_comm )
CALL mp_bcast( calculation, ionode_id, world_comm )
CALL mp_bcast( prefix, ionode_id, world_comm )
CALL mp_bcast( tmp_dir, ionode_id, world_comm )
CALL mp_bcast( shift, ionode_id, world_comm )
CALL mp_bcast( intrasmear, ionode_id, world_comm )
CALL mp_bcast( intersmear, ionode_id, world_comm)
CALL mp_bcast( wmax, ionode_id, world_comm )
CALL mp_bcast( wmin, ionode_id, world_comm )
CALL mp_bcast( nw, ionode_id, world_comm )
CALL mp_bcast( nbndmin, ionode_id, world_comm )
CALL mp_bcast( nbndmax, ionode_id, world_comm )
CALL mp_bcast( smeartype, ionode_id, intra_image_comm )
CALL mp_bcast( calculation, ionode_id, intra_image_comm )
CALL mp_bcast( prefix, ionode_id, intra_image_comm )
CALL mp_bcast( tmp_dir, ionode_id, intra_image_comm )
CALL mp_bcast( shift, ionode_id, intra_image_comm )
CALL mp_bcast( intrasmear, ionode_id, intra_image_comm )
CALL mp_bcast( intersmear, ionode_id, intra_image_comm)
CALL mp_bcast( wmax, ionode_id, intra_image_comm )
CALL mp_bcast( wmin, ionode_id, intra_image_comm )
CALL mp_bcast( nw, ionode_id, intra_image_comm )
CALL mp_bcast( nbndmin, ionode_id, intra_image_comm )
CALL mp_bcast( nbndmax, ionode_id, intra_image_comm )
!
! read PW simulation parameters from prefix.save/data-file.xml
@ -336,7 +336,7 @@ SUBROUTINE eps_calc ( intersmear,intrasmear, nbndmin, nbndmax, shift, metalcalc
USE io_global, ONLY : ionode, stdout
!
USE grid_module, ONLY : alpha, focc, full_occ, nw, wgrid, grid_destroy
USE mp_global, ONLY : inter_pool_comm
USE mp_pools, ONLY : inter_pool_comm
USE mp, ONLY : mp_sum
!
IMPLICIT NONE
@ -867,7 +867,7 @@ SUBROUTINE offdiag_calc ( intersmear, intrasmear, nbndmin, nbndmax, shift, metal
USE klist, ONLY : nks, nkstot, degauss
USE grid_module, ONLY : focc, wgrid, grid_build, grid_destroy
USE io_global, ONLY : ionode, stdout
USE mp_global, ONLY : inter_pool_comm
USE mp_pools, ONLY : inter_pool_comm
USE mp, ONLY : mp_sum
USE grid_module, ONLY : focc, nw, wgrid
@ -1069,7 +1069,7 @@ SUBROUTINE dipole_calc( ik, dipole_aux, metalcalc, nbndmin, nbndmax )
USE gvect, ONLY : ngm, g
USE io_files, ONLY : nwordwfc, iunwfc
USE grid_module, ONLY : focc, full_occ
USE mp_global, ONLY : intra_bgrp_comm
USE mp_bands, ONLY : intra_bgrp_comm
USE mp, ONLY : mp_sum
USE lsda_mod, ONLY : nspin
!

4
PP/src/local_dos.f90
View File

@ -44,9 +44,9 @@ SUBROUTINE local_dos (iflag, lsign, kpoint, kband, spin_component, &
USE noncollin_module, ONLY : noncolin, npol
USE spin_orb, ONLY : lspinorb, fcoef
USE io_files, ONLY : iunwfc, nwordwfc
USE mp_global, ONLY : me_pool, nproc_pool, my_pool_id, npool
USE mp_pools, ONLY : me_pool, nproc_pool, my_pool_id, npool, &
inter_pool_comm, intra_pool_comm
USE mp, ONLY : mp_bcast, mp_sum
USE mp_global, ONLY : inter_pool_comm, intra_pool_comm
USE becmod, ONLY : calbec
IMPLICIT NONE
!

43
PP/src/make.depend
View File

@ -6,7 +6,7 @@ add_shift_cc.o : ../../Modules/control_flags.o
add_shift_cc.o : ../../Modules/fft_base.o
add_shift_cc.o : ../../Modules/ions_base.o
add_shift_cc.o : ../../Modules/kind.o
add_shift_cc.o : ../../Modules/mp_global.o
add_shift_cc.o : ../../Modules/mp_pools.o
add_shift_cc.o : ../../Modules/recvec.o
add_shift_cc.o : ../../Modules/uspp.o
add_shift_cc.o : ../../Modules/wavefunctions.o
@ -17,7 +17,7 @@ add_shift_lc.o : ../../FFTXlib/fft_interfaces.o
add_shift_lc.o : ../../Modules/constants.o
add_shift_lc.o : ../../Modules/fft_base.o
add_shift_lc.o : ../../Modules/kind.o
add_shift_lc.o : ../../Modules/mp_global.o
add_shift_lc.o : ../../Modules/mp_pools.o
add_shift_lc.o : ../../UtilXlib/mp.o
add_shift_us.o : ../../Modules/becmod.o
add_shift_us.o : ../../Modules/cell_base.o
@ -25,7 +25,7 @@ add_shift_us.o : ../../Modules/control_flags.o
add_shift_us.o : ../../Modules/io_files.o
add_shift_us.o : ../../Modules/ions_base.o
add_shift_us.o : ../../Modules/kind.o
add_shift_us.o : ../../Modules/mp_global.o
add_shift_us.o : ../../Modules/mp_pools.o
add_shift_us.o : ../../Modules/recvec.o
add_shift_us.o : ../../Modules/uspp.o
add_shift_us.o : ../../Modules/wavefunctions.o
@ -36,7 +36,7 @@ addusdens1d.o : ../../Modules/cell_base.o
addusdens1d.o : ../../Modules/fft_base.o
addusdens1d.o : ../../Modules/ions_base.o
addusdens1d.o : ../../Modules/kind.o
addusdens1d.o : ../../Modules/mp_global.o
addusdens1d.o : ../../Modules/mp_bands.o
addusdens1d.o : ../../Modules/recvec.o
addusdens1d.o : ../../Modules/uspp.o
addusdens1d.o : ../../PW/src/pwcom.o
@ -79,7 +79,8 @@ bands.o : ../../Modules/io_global.o
bands.o : ../../Modules/ions_base.o
bands.o : ../../Modules/kind.o
bands.o : ../../Modules/mp_global.o
bands.o : ../../Modules/mp_world.o
bands.o : ../../Modules/mp_images.o
bands.o : ../../Modules/mp_pools.o
bands.o : ../../Modules/noncol.o
bands.o : ../../Modules/recvec.o
bands.o : ../../Modules/uspp.o
@ -129,7 +130,7 @@ compute_sigma_avg.o : ../../Modules/cell_base.o
compute_sigma_avg.o : ../../Modules/fft_base.o
compute_sigma_avg.o : ../../Modules/ions_base.o
compute_sigma_avg.o : ../../Modules/kind.o
compute_sigma_avg.o : ../../Modules/mp_global.o
compute_sigma_avg.o : ../../Modules/mp_bands.o
compute_sigma_avg.o : ../../Modules/noncol.o
compute_sigma_avg.o : ../../Modules/recvec.o
compute_sigma_avg.o : ../../Modules/uspp.o
@ -168,7 +169,7 @@ do_initial_state.o : ../../PW/src/scf_mod.o
do_initial_state.o : ../../PW/src/symme.o
do_shift_ew.o : ../../Modules/constants.o
do_shift_ew.o : ../../Modules/kind.o
do_shift_ew.o : ../../Modules/mp_global.o
do_shift_ew.o : ../../Modules/mp_pools.o
do_shift_ew.o : ../../UtilXlib/mp.o
dos.o : ../../Modules/cell_base.o
dos.o : ../../Modules/constants.o
@ -205,8 +206,10 @@ epsilon.o : ../../Modules/environment.o
epsilon.o : ../../Modules/io_files.o
epsilon.o : ../../Modules/io_global.o
epsilon.o : ../../Modules/kind.o
epsilon.o : ../../Modules/mp_bands.o
epsilon.o : ../../Modules/mp_global.o
epsilon.o : ../../Modules/mp_world.o
epsilon.o : ../../Modules/mp_images.o
epsilon.o : ../../Modules/mp_pools.o
epsilon.o : ../../Modules/recvec.o
epsilon.o : ../../Modules/uspp.o
epsilon.o : ../../Modules/wavefunctions.o
@ -278,7 +281,7 @@ local_dos.o : ../../Modules/fft_base.o
local_dos.o : ../../Modules/io_files.o
local_dos.o : ../../Modules/ions_base.o
local_dos.o : ../../Modules/kind.o
local_dos.o : ../../Modules/mp_global.o
local_dos.o : ../../Modules/mp_pools.o
local_dos.o : ../../Modules/noncol.o
local_dos.o : ../../Modules/recvec.o
local_dos.o : ../../Modules/uspp.o
@ -334,7 +337,8 @@ open_grid.o : ../../Modules/io_global.o
open_grid.o : ../../Modules/ions_base.o
open_grid.o : ../../Modules/kind.o
open_grid.o : ../../Modules/mp_global.o
open_grid.o : ../../Modules/mp_world.o
open_grid.o : ../../Modules/mp_images.o
open_grid.o : ../../Modules/mp_pools.o
open_grid.o : ../../Modules/noncol.o
open_grid.o : ../../Modules/parameters.o
open_grid.o : ../../Modules/qes_types.o
@ -370,7 +374,6 @@ paw_postproc.o : ../../Modules/constants.o
paw_postproc.o : ../../Modules/fft_base.o
paw_postproc.o : ../../Modules/ions_base.o
paw_postproc.o : ../../Modules/kind.o
paw_postproc.o : ../../Modules/mp_global.o
paw_postproc.o : ../../Modules/paw_variables.o
paw_postproc.o : ../../Modules/splinelib.o
paw_postproc.o : ../../Modules/uspp.o
@ -388,6 +391,7 @@ pawplot.o : ../../Modules/io_global.o
pawplot.o : ../../Modules/ions_base.o
pawplot.o : ../../Modules/kind.o
pawplot.o : ../../Modules/mp_global.o
pawplot.o : ../../Modules/mp_pools.o
pawplot.o : ../../Modules/mp_world.o
pawplot.o : ../../Modules/noncol.o
pawplot.o : ../../Modules/paw_variables.o
@ -428,8 +432,8 @@ poormanwannier.o : ../../Modules/io_global.o
poormanwannier.o : ../../Modules/ions_base.o
poormanwannier.o : ../../Modules/kind.o
poormanwannier.o : ../../Modules/mp_global.o
poormanwannier.o : ../../Modules/mp_images.o
poormanwannier.o : ../../Modules/mp_pools.o
poormanwannier.o : ../../Modules/mp_world.o
poormanwannier.o : ../../Modules/noncol.o
poormanwannier.o : ../../Modules/recvec.o
poormanwannier.o : ../../Modules/uspp.o
@ -448,7 +452,7 @@ postproc.o : ../../Modules/io_global.o
postproc.o : ../../Modules/ions_base.o
postproc.o : ../../Modules/kind.o
postproc.o : ../../Modules/mp_global.o
postproc.o : ../../Modules/mp_world.o
postproc.o : ../../Modules/mp_images.o
postproc.o : ../../Modules/noncol.o
postproc.o : ../../Modules/parameters.o
postproc.o : ../../Modules/paw_variables.o
@ -486,6 +490,7 @@ projections_mod.o : ../../Modules/noncol.o
projections_mod.o : ../../Modules/uspp.o
projections_mod.o : ../../PW/src/pwcom.o
projwfc.o : ../../LAXlib/la_types.o
projwfc.o : ../../LAXlib/mp_diag.o
projwfc.o : ../../LAXlib/ptoolkit.o
projwfc.o : ../../LAXlib/zhpev_drv.o
projwfc.o : ../../Modules/atom.o
@ -501,8 +506,8 @@ projwfc.o : ../../Modules/io_global.o
projwfc.o : ../../Modules/ions_base.o
projwfc.o : ../../Modules/kind.o
projwfc.o : ../../Modules/mp_global.o
projwfc.o : ../../Modules/mp_images.o
projwfc.o : ../../Modules/mp_pools.o
projwfc.o : ../../Modules/mp_world.o
projwfc.o : ../../Modules/noncol.o
projwfc.o : ../../Modules/parameters.o
projwfc.o : ../../Modules/paw_variables.o
@ -530,7 +535,7 @@ projwfc_box.o : ../../Modules/io_files.o
projwfc_box.o : ../../Modules/io_global.o
projwfc_box.o : ../../Modules/ions_base.o
projwfc_box.o : ../../Modules/kind.o
projwfc_box.o : ../../Modules/mp_global.o
projwfc_box.o : ../../Modules/mp_pools.o
projwfc_box.o : ../../Modules/noncol.o
projwfc_box.o : ../../Modules/recvec.o
projwfc_box.o : ../../Modules/run_info.o
@ -641,6 +646,7 @@ pw2wannier90.o : ../../Modules/io_global.o
pw2wannier90.o : ../../Modules/ions_base.o
pw2wannier90.o : ../../Modules/kind.o
pw2wannier90.o : ../../Modules/mp_global.o
pw2wannier90.o : ../../Modules/mp_pools.o
pw2wannier90.o : ../../Modules/mp_world.o
pw2wannier90.o : ../../Modules/noncol.o
pw2wannier90.o : ../../Modules/random_numbers.o
@ -685,7 +691,7 @@ stm.o : ../../Modules/fft_base.o
stm.o : ../../Modules/io_files.o
stm.o : ../../Modules/io_global.o
stm.o : ../../Modules/kind.o
stm.o : ../../Modules/mp_global.o
stm.o : ../../Modules/mp_pools.o
stm.o : ../../Modules/recvec.o
stm.o : ../../Modules/wavefunctions.o
stm.o : ../../PW/src/pwcom.o
@ -729,8 +735,8 @@ sym_band.o : ../../Modules/io_global.o
sym_band.o : ../../Modules/ions_base.o
sym_band.o : ../../Modules/kind.o
sym_band.o : ../../Modules/mp_bands.o
sym_band.o : ../../Modules/mp_global.o
sym_band.o : ../../Modules/mp_images.o
sym_band.o : ../../Modules/mp_pools.o
sym_band.o : ../../Modules/noncol.o
sym_band.o : ../../Modules/recvec.o
sym_band.o : ../../Modules/uspp.o
@ -832,7 +838,8 @@ wfck2r.o : ../../Modules/io_files.o
wfck2r.o : ../../Modules/io_global.o
wfck2r.o : ../../Modules/kind.o
wfck2r.o : ../../Modules/mp_global.o
wfck2r.o : ../../Modules/mp_world.o
wfck2r.o : ../../Modules/mp_images.o
wfck2r.o : ../../Modules/mp_pools.o
wfck2r.o : ../../Modules/noncol.o
wfck2r.o : ../../Modules/recvec.o
wfck2r.o : ../../Modules/wavefunctions.o

13
PP/src/open_grid.f90
View File

@ -4,9 +4,10 @@ PROGRAM open_grid
!
USE kinds, ONLY : DP
USE io_global, ONLY : stdout, ionode, ionode_id
USE mp_global, ONLY : mp_startup, npool, nproc_pool, nproc_pool_file
USE mp_global, ONLY : mp_startup
USE mp_images, ONLY : intra_image_comm
USE mp_pools, ONLY : npool
USE mp, ONLY : mp_bcast
USE mp_world, ONLY : world_comm
USE cell_base, ONLY : at, bg, tpiba2, alat
USE klist, ONLY : nks, nkstot, xk, wk, igk_k, ngk, qnorm
USE io_files, ONLY : prefix, tmp_dir, nwordwfc, iunwfc, diropn
@ -97,10 +98,10 @@ PROGRAM open_grid
ENDIF
!
!
CALL mp_bcast(outdir,ionode_id, world_comm)
CALL mp_bcast(tmp_dir,ionode_id, world_comm)
CALL mp_bcast(prefix,ionode_id, world_comm)
!CALL mp_bcast(nq,ionode_id, world_comm)
CALL mp_bcast(outdir,ionode_id, intra_image_comm)
CALL mp_bcast(tmp_dir,ionode_id, intra_image_comm)
CALL mp_bcast(prefix,ionode_id, intra_image_comm)
!CALL mp_bcast(nq,ionode_id, intra_image_comm)
!
WRITE(stdout,*)
WRITE(stdout,*) ' Reading nscf_save data'

1
PP/src/paw_postproc.f90
View File

@ -21,7 +21,6 @@ SUBROUTINE PAW_make_ae_charge(rho,withcore)
USE uspp_param, ONLY : nh, nhm, upf
USE scf, ONLY : scf_type
USE fft_base, ONLY : dfftp
USE mp_global, ONLY : me_pool
USE splinelib, ONLY : spline, splint
USE cell_base, ONLY : at, bg, alat

7
PP/src/pawplot.f90
View File

@ -34,7 +34,6 @@ SUBROUTINE PAW_make_ae_charge_ ( rho, flag, nx, r, rhopaw )
USE uspp_param, ONLY : nh, nhm, upf
USE scf, ONLY : scf_type
USE fft_base, ONLY : dfftp
USE mp_global, ONLY : me_pool
USE splinelib, ONLY : spline, splint
USE cell_base, ONLY : at, bg, alat
!
@ -351,9 +350,9 @@ SUBROUTINE plot_1d_ (nx, x0, e, rhog, rhoplot, flag, filplot )
USE kinds, ONLY : DP
USE constants, ONLY: pi
USE io_global, ONLY : stdout, ionode
USE mp_global, ONLY : intra_pool_comm
USE mp, ONLY : mp_sum
USE gvect, ONLY : g, gstart, ngm
USE mp_pools, ONLY : intra_pool_comm
USE mp, ONLY : mp_sum
USE gvect, ONLY : g, gstart, ngm
USE control_flags, ONLY : gamma_only
IMPLICIT NONE

28
PP/src/poormanwannier.f90
View File

@ -22,8 +22,8 @@ PROGRAM pmw
USE io_global, ONLY : stdout, ionode, ionode_id
USE io_files, ONLY : prefix, tmp_dir
USE mp, ONLY : mp_bcast
USE mp_world, ONLY : world_comm
USE mp_global, ONLY : mp_startup, nproc_pool, nproc_pool_file
USE mp_images, ONLY : intra_image_comm
USE mp_global, ONLY : mp_startup
USE environment, ONLY : environment_start, environment_end
USE wvfct, ONLY : nbnd
USE ldaU, ONLY : lda_plus_U
@ -72,30 +72,24 @@ PROGRAM pmw
!
ENDIF
!
CALL mp_bcast( ios, ionode_id, world_comm )
CALL mp_bcast( ios, ionode_id, intra_image_comm )
IF ( ios/=0 ) CALL errore ('pmwannier', 'reading inputpp namelist', abs(ios))
!
! ... Broadcast variables
!
CALL mp_bcast( tmp_dir, ionode_id, world_comm )
CALL mp_bcast( prefix, ionode_id, world_comm )
CALL mp_bcast( first_band, ionode_id, world_comm )
CALL mp_bcast( last_band, ionode_id, world_comm )
CALL mp_bcast( min_energy, ionode_id, world_comm )
CALL mp_bcast( max_energy, ionode_id, world_comm )
CALL mp_bcast( sigma, ionode_id, world_comm )
CALL mp_bcast( writepp, ionode_id, world_comm )
CALL mp_bcast( tmp_dir, ionode_id, intra_image_comm )
CALL mp_bcast( prefix, ionode_id, intra_image_comm )
CALL mp_bcast( first_band, ionode_id, intra_image_comm )
CALL mp_bcast( last_band, ionode_id, intra_image_comm )
CALL mp_bcast( min_energy, ionode_id, intra_image_comm )
CALL mp_bcast( max_energy, ionode_id, intra_image_comm )
CALL mp_bcast( sigma, ionode_id, intra_image_comm )
CALL mp_bcast( writepp, ionode_id, intra_image_comm )
!
! Now allocate space for pwscf variables, read and check them.
!
CALL read_file ( )
!
! Here we trap restarts from a different number of nodes.
!
IF (nproc_pool /= nproc_pool_file) &
CALL errore('pmw', &
'pw.x run on a different number of procs/pools', nproc_pool_file)
!
! Check on correctness and consistency of the input
!
IF ( first_band == -1 ) first_band = 1

35
PP/src/postproc.f90
View File

@ -31,11 +31,10 @@ SUBROUTINE extract (plot_files,plot_num)
USE vlocal, ONLY : strf
USE io_files, ONLY : tmp_dir, prefix
USE io_global, ONLY : ionode, ionode_id
USE mp_global, ONLY : nproc_pool, nproc_file, nproc_pool_file
USE noncollin_module, ONLY : i_cons
USE paw_variables, ONLY : okpaw
USE mp, ONLY : mp_bcast
USE mp_world, ONLY : world_comm
USE mp_images, ONLY : intra_image_comm
USE constants, ONLY : rytoev
USE parameters, ONLY : npk
USE io_global, ONLY : stdout
@ -98,27 +97,27 @@ SUBROUTINE extract (plot_files,plot_num)
!
ENDIF
!
CALL mp_bcast (ios, ionode_id, world_comm)
CALL mp_bcast (ios, ionode_id, intra_image_comm)
!
IF ( ios /= 0) CALL errore ('postproc', 'reading inputpp namelist', abs(ios))
!
! ... Broadcast variables
!
CALL mp_bcast( tmp_dir, ionode_id, world_comm )
CALL mp_bcast( prefix, ionode_id, world_comm )
CALL mp_bcast( plot_num, ionode_id, world_comm )
CALL mp_bcast( sample_bias, ionode_id, world_comm )
CALL mp_bcast( spin_component, ionode_id, world_comm )
CALL mp_bcast( z, ionode_id, world_comm )
CALL mp_bcast( dz, ionode_id, world_comm )
CALL mp_bcast( emin, ionode_id, world_comm )
CALL mp_bcast( emax, ionode_id, world_comm )
CALL mp_bcast( degauss_ldos, ionode_id, world_comm )
CALL mp_bcast( delta_e, ionode_id, world_comm )
CALL mp_bcast( kband, ionode_id, world_comm )
CALL mp_bcast( kpoint, ionode_id, world_comm )
CALL mp_bcast( filplot, ionode_id, world_comm )
CALL mp_bcast( lsign, ionode_id, world_comm )
CALL mp_bcast( tmp_dir, ionode_id, intra_image_comm )
CALL mp_bcast( prefix, ionode_id, intra_image_comm )
CALL mp_bcast( plot_num, ionode_id, intra_image_comm )
CALL mp_bcast( sample_bias, ionode_id, intra_image_comm )
CALL mp_bcast( spin_component, ionode_id, intra_image_comm )
CALL mp_bcast( z, ionode_id, intra_image_comm )
CALL mp_bcast( dz, ionode_id, intra_image_comm )
CALL mp_bcast( emin, ionode_id, intra_image_comm )
CALL mp_bcast( emax, ionode_id, intra_image_comm )
CALL mp_bcast( degauss_ldos, ionode_id, intra_image_comm )
CALL mp_bcast( delta_e, ionode_id, intra_image_comm )
CALL mp_bcast( kband, ionode_id, intra_image_comm )
CALL mp_bcast( kpoint, ionode_id, intra_image_comm )
CALL mp_bcast( filplot, ionode_id, intra_image_comm )
CALL mp_bcast( lsign, ionode_id, intra_image_comm )
!
! no task specified: do nothing and return
!

55
PP/src/projwfc.f90
View File

@ -25,8 +25,9 @@ PROGRAM do_projwfc
USE noncollin_module, ONLY : noncolin
USE mp, ONLY : mp_bcast
USE spin_orb, ONLY : lforcet
USE mp_world, ONLY : world_comm
USE mp_global, ONLY : mp_startup, nproc_ortho, nproc_pool, nproc_pool_file
USE mp_global, ONLY : mp_startup
USE mp_images, ONLY : intra_image_comm
USE mp_diag, ONLY : nproc_ortho
USE environment,ONLY : environment_start, environment_end
USE wvfct, ONLY : et, nbnd
USE basis, ONLY : natomwfc
@ -105,30 +106,30 @@ PROGRAM do_projwfc
!
ENDIF
!
CALL mp_bcast (ios, ionode_id, world_comm )
CALL mp_bcast (ios, ionode_id, intra_image_comm )
IF (ios /= 0) CALL errore ('do_projwfc', 'reading projwfc namelist', abs (ios) )
!
! ... Broadcast variables
!
CALL mp_bcast( tmp_dir, ionode_id, world_comm )
CALL mp_bcast( prefix, ionode_id, world_comm )
CALL mp_bcast( filproj, ionode_id, world_comm )
CALL mp_bcast( ngauss1, ionode_id, world_comm )
CALL mp_bcast( degauss1, ionode_id, world_comm )
CALL mp_bcast( DeltaE, ionode_id, world_comm )
CALL mp_bcast( lsym, ionode_id, world_comm )
CALL mp_bcast( Emin, ionode_id, world_comm )
CALL mp_bcast( Emax, ionode_id, world_comm )
CALL mp_bcast( lwrite_overlaps, ionode_id, world_comm )
CALL mp_bcast( lbinary_data, ionode_id, world_comm )
CALL mp_bcast( lgww, ionode_id, world_comm )
CALL mp_bcast( pawproj, ionode_id, world_comm )
CALL mp_bcast( tdosinboxes, ionode_id, world_comm )
CALL mp_bcast( n_proj_boxes, ionode_id, world_comm )
CALL mp_bcast( irmin, ionode_id, world_comm )
CALL mp_bcast( irmax, ionode_id, world_comm )
CALL mp_bcast( ef_0, ionode_id, world_comm )
CALL mp_bcast( lforcet, ionode_id, world_comm )
CALL mp_bcast( tmp_dir, ionode_id, intra_image_comm )
CALL mp_bcast( prefix, ionode_id, intra_image_comm )
CALL mp_bcast( filproj, ionode_id, intra_image_comm )
CALL mp_bcast( ngauss1, ionode_id, intra_image_comm )
CALL mp_bcast( degauss1, ionode_id, intra_image_comm )
CALL mp_bcast( DeltaE, ionode_id, intra_image_comm )
CALL mp_bcast( lsym, ionode_id, intra_image_comm )
CALL mp_bcast( Emin, ionode_id, intra_image_comm )
CALL mp_bcast( Emax, ionode_id, intra_image_comm )
CALL mp_bcast( lwrite_overlaps, ionode_id, intra_image_comm )
CALL mp_bcast( lbinary_data, ionode_id, intra_image_comm )
CALL mp_bcast( lgww, ionode_id, intra_image_comm )
CALL mp_bcast( pawproj, ionode_id, intra_image_comm )
CALL mp_bcast( tdosinboxes, ionode_id, intra_image_comm )
CALL mp_bcast( n_proj_boxes, ionode_id, intra_image_comm )
CALL mp_bcast( irmin, ionode_id, intra_image_comm )
CALL mp_bcast( irmax, ionode_id, intra_image_comm )
CALL mp_bcast( ef_0, ionode_id, intra_image_comm )
CALL mp_bcast( lforcet, ionode_id, intra_image_comm )
!
! Now allocate space for pwscf variables, read and check them.
!
@ -854,9 +855,8 @@ SUBROUTINE projwave_nc(filproj, lsym, lwrite_ovp, lbinary, ef_0 )
USE becmod, ONLY: bec_type, becp, calbec, allocate_bec_type, deallocate_bec_type
USE io_files, ONLY: nd_nmbr, prefix, tmp_dir, nwordwfc, iunwfc
USE wavefunctions, ONLY: evc
USE mp_global, ONLY : intra_pool_comm
USE mp, ONLY : mp_sum
USE mp_pools, ONLY : inter_pool_comm
USE mp_pools, ONLY : inter_pool_comm, intra_pool_comm
!
USE spin_orb, ONLY: lspinorb, domag, lforcet
USE projections
@ -1800,10 +1800,9 @@ SUBROUTINE pprojwave( filproj, lsym, lwrite_ovp, lbinary )
USE io_files, ONLY: nd_nmbr, prefix, tmp_dir, nwordwfc, iunwfc
USE spin_orb, ONLY: lspinorb
USE mp, ONLY: mp_bcast
USE mp_global, ONLY : npool, me_pool, root_pool, &
intra_pool_comm, me_image, &
ortho_comm, np_ortho, me_ortho, ortho_comm_id, &
leg_ortho, ortho_cntx
USE mp_pools, ONLY: root_pool, intra_pool_comm
USE mp_diag, ONLY: ortho_comm, np_ortho, me_ortho, ortho_comm_id, &
leg_ortho, ortho_cntx
USE wavefunctions, ONLY: evc
USE parallel_toolkit, ONLY : zsqmred, zsqmher, zsqmdst, zsqmcll, dsqmsym
USE zhpev_module, ONLY : pzhpev_drv, zhpev_drv

2
PP/src/projwfc_box.f90
View File

@ -40,7 +40,7 @@ SUBROUTINE projwave_boxes( filpdos, filproj, n_proj_boxes, irmin, irmax, plotbox
USE fft_base, ONLY : dfftp
USE scatter_mod, ONLY : scatter_grid
USE fft_interfaces, ONLY : invfft
USE mp_global, ONLY : intra_pool_comm
USE mp_pools, ONLY : intra_pool_comm
USE mp, ONLY : mp_sum
!
!

51
PP/src/pw2gw.f90
View File

@ -31,8 +31,8 @@ PROGRAM pw2gw
USE io_files, ONLY : prefix, tmp_dir
USE io_global, ONLY : ionode, ionode_id
USE mp, ONLY : mp_bcast
USE mp_world, ONLY : world_comm, nproc
USE mp_global, ONLY : mp_startup
USE mp_images, ONLY : intra_image_comm
USE mp_pools, ONLY : kunit
USE environment,ONLY : environment_start, environment_end
USE us, ONLY : spline_ps
@ -81,21 +81,21 @@ PROGRAM pw2gw
!
ENDIF
!
CALL mp_bcast( ios, ionode_id, world_comm )
CALL mp_bcast( ios, ionode_id, intra_image_comm )
IF (ios /= 0) CALL errore('pw2gw', 'reading inputpp namelist', abs(ios))
!
! ... Broadcast variables
!
CALL mp_bcast( prefix, ionode_id, world_comm )
CALL mp_bcast(tmp_dir, ionode_id, world_comm )
CALL mp_bcast( what, ionode_id, world_comm )
CALL mp_bcast( use_gmaps, ionode_id, world_comm )
CALL mp_bcast( qplda, ionode_id, world_comm )
CALL mp_bcast( vkb, ionode_id, world_comm )
CALL mp_bcast( vxcdiag, ionode_id, world_comm )
CALL mp_bcast( Emin, ionode_id, world_comm )
CALL mp_bcast( Emax, ionode_id, world_comm )
CALL mp_bcast( DeltaE, ionode_id, world_comm )
CALL mp_bcast( prefix, ionode_id, intra_image_comm )
CALL mp_bcast(tmp_dir, ionode_id, intra_image_comm )
CALL mp_bcast( what, ionode_id, intra_image_comm )
CALL mp_bcast( use_gmaps, ionode_id, intra_image_comm )
CALL mp_bcast( qplda, ionode_id, intra_image_comm )
CALL mp_bcast( vkb, ionode_id, intra_image_comm )
CALL mp_bcast( vxcdiag, ionode_id, intra_image_comm )
CALL mp_bcast( Emin, ionode_id, intra_image_comm )
CALL mp_bcast( Emax, ionode_id, intra_image_comm )
CALL mp_bcast( DeltaE, ionode_id, intra_image_comm )
!
@ -104,7 +104,7 @@ PROGRAM pw2gw
CALL read_file
CALL openfil_pp
!
CALL mp_bcast(spline_ps, ionode_id, world_comm)
CALL mp_bcast(spline_ps, ionode_id, intra_image_comm)
#if defined __MPI
kunittmp = kunit
#else
@ -146,10 +146,11 @@ SUBROUTINE compute_gw( omegamin, omegamax, d_omega, use_gmaps, qplda, vkb, vxcdi
USE lsda_mod, ONLY : nspin
USE io_files, ONLY : nwordwfc, iunwfc
USE wavefunctions, ONLY : evc, psic
USE mp_global, ONLY : intra_image_comm, npool
USE io_global, ONLY : ionode, ionode_id
USE mp, ONLY : mp_sum , mp_max
USE mp_world, ONLY : world_comm, mpime, nproc
USE mp_pools, ONLY : npool
USE mp_images, ONLY : intra_image_comm
USE mp_world, ONLY : mpime, nproc
USE mp_wave, ONLY : mergewf
USE parallel_include
USE scf, ONLY : rho, rho_core, rhog_core
@ -366,12 +367,12 @@ SUBROUTINE compute_gw( omegamin, omegamax, d_omega, use_gmaps, qplda, vkb, vxcdi
ENDDO
igwxx = maxval( ig_l2g( 1:ngw ) )
CALL mp_max( igwxx, world_comm )
CALL mp_max( igwxx, intra_image_comm )
IF (ionode) WRITE(*,*) "NDIMCP = ", igwxx
igwx_p = 0
igwx_p( mpime + 1 ) = igwx
CALL mp_sum( igwx_p, world_comm )
CALL mp_sum( igwx_p, intra_image_comm )
IF( mpime == 0 ) THEN
!
@ -756,7 +757,7 @@ SUBROUTINE compute_gw( omegamin, omegamax, d_omega, use_gmaps, qplda, vkb, vxcdi
ENDIF
ENDDO
CALL mp_sum( rhotwx, world_comm )
CALL mp_sum( rhotwx, intra_image_comm )
IF (mpime == 0) THEN
rrhotwx(1)=tpiba2* real(rhotwx(1)*conjg(rhotwx(1)))
@ -812,7 +813,7 @@ SUBROUTINE compute_gw( omegamin, omegamax, d_omega, use_gmaps, qplda, vkb, vxcdi
ENDDO
! PG: this is the correct integral - 27/8/2010
vxcdiag = vxcdiag * rytoev / (dfftp%nr1*dfftp%nr2*dfftp%nr3)
CALL mp_sum( vxcdiag, world_comm ) !, intra_pool_comm )
CALL mp_sum( vxcdiag, intra_image_comm ) !, intra_pool_comm )
! ONLY FOR DEBUG!
!IF (norma /= 1.0) THEN
! WRITE(*,*) "norma =", norma
@ -906,10 +907,10 @@ SUBROUTINE write_gmaps ( kunit)
USE wavefunctions, ONLY : evc
USE io_files, ONLY : nd_nmbr, tmp_dir, prefix, iunwfc, nwordwfc
USE io_global, ONLY : ionode
USE mp_images, ONLY : my_image_id
USE mp_global, ONLY : nproc_pool, my_pool_id, my_image_id, intra_pool_comm
USE mp_images, ONLY : intra_image_comm, my_image_id
USE mp_pools, ONLY : nproc_pool, my_pool_id, intra_pool_comm
USE mp, ONLY : mp_sum, mp_max
USE mp_world, ONLY : world_comm, nproc, mpime
USE mp_world, ONLY : nproc, mpime
IMPLICIT NONE
@ -970,11 +971,11 @@ SUBROUTINE write_gmaps ( kunit)
ALLOCATE( ngk_gw( nkstot/nspin ) )
ngk_g = 0
ngk_g( iks:ike ) = ngk( 1:nks )
CALL mp_sum( ngk_g, world_comm )
CALL mp_sum( ngk_g, intra_image_comm )
! compute the Maximum G vector index among all G+k an processors
npw_g = maxval( ig_l2g(:) ) ! ( igk_l2g(:,:) )
CALL mp_max( npw_g, world_comm )
CALL mp_max( npw_g, intra_image_comm )
! compute the Maximum number of G vector among all k points
npwx_g = maxval( ngk_g( 1:nkstot ) )
@ -991,7 +992,7 @@ SUBROUTINE write_gmaps ( kunit)
itmp( ig_l2g( ig ), 1 ) = ig_l2g( ig )
ENDDO
ENDIF
CALL mp_sum( itmp, world_comm )
CALL mp_sum( itmp, intra_image_comm )
ngg = 0
DO ig = 1, npw_g
IF( itmp( ig, 1 ) == ig ) THEN

23
PP/src/pw2wannier90.f90
View File

@ -93,7 +93,8 @@ PROGRAM pw2wannier90
!------------------------------------------------------------------------
!
USE io_global, ONLY : stdout, ionode, ionode_id
USE mp_global, ONLY : mp_startup, npool, nproc_pool, nproc_pool_file
USE mp_global, ONLY : mp_startup
USE mp_pools, ONLY : npool
USE mp, ONLY : mp_bcast
USE mp_world, ONLY : world_comm
USE cell_base, ONLY : at, bg
@ -464,7 +465,7 @@ SUBROUTINE setup_nnkp
USE ions_base, ONLY : nat, tau, ityp, atm
USE klist, ONLY : xk
USE mp, ONLY : mp_bcast, mp_sum
USE mp_global, ONLY : intra_pool_comm
USE mp_pools, ONLY : intra_pool_comm
USE mp_world, ONLY : world_comm
USE wvfct, ONLY : nbnd,npwx
USE control_flags, ONLY : gamma_only
@ -745,7 +746,7 @@ SUBROUTINE read_nnkp
USE gvect, ONLY : g, gg
USE klist, ONLY : nkstot, xk
USE mp, ONLY : mp_bcast, mp_sum
USE mp_global, ONLY : intra_pool_comm
USE mp_pools, ONLY : intra_pool_comm
USE mp_world, ONLY : world_comm
USE wvfct, ONLY : npwx, nbnd
USE noncollin_module, ONLY : noncolin
@ -1241,9 +1242,9 @@ SUBROUTINE compute_dmn
USE uspp_param, ONLY : upf, nh, lmaxq, nhm
USE becmod, ONLY : bec_type, becp, calbec, &
allocate_bec_type, deallocate_bec_type
USE mp_global, ONLY : intra_pool_comm
USE mp_pools, ONLY : intra_pool_comm
USE mp, ONLY : mp_sum, mp_bcast
USE mp_world, ONLY : world_comm, nproc
USE mp_world, ONLY : world_comm
USE noncollin_module,ONLY : noncolin, npol
USE gvecw, ONLY : gcutw
USE wannier
@ -1923,7 +1924,7 @@ SUBROUTINE compute_mmn
USE uspp_param, ONLY : upf, nh, lmaxq, nhm
USE becmod, ONLY : bec_type, becp, calbec, &
allocate_bec_type, deallocate_bec_type
USE mp_global, ONLY : intra_pool_comm
USE mp_pools, ONLY : intra_pool_comm
USE mp, ONLY : mp_sum
USE noncollin_module,ONLY : noncolin, npol
USE spin_orb, ONLY : lspinorb
@ -2318,7 +2319,7 @@ SUBROUTINE compute_spin
USE uspp_param, ONLY : upf, nh, lmaxq
USE becmod, ONLY : bec_type, becp, calbec, &
allocate_bec_type, deallocate_bec_type
USE mp_global, ONLY : intra_pool_comm
USE mp_pools, ONLY : intra_pool_comm
USE mp, ONLY : mp_sum
USE noncollin_module,ONLY : noncolin, npol
USE gvecw, ONLY : gcutw
@ -2560,7 +2561,7 @@ SUBROUTINE compute_orb
USE uspp_param, ONLY : upf, nh, lmaxq
USE becmod, ONLY : bec_type, becp, calbec, &
allocate_bec_type, deallocate_bec_type
USE mp_global, ONLY : intra_pool_comm
USE mp_pools, ONLY : intra_pool_comm
USE mp, ONLY : mp_sum
USE noncollin_module,ONLY : noncolin, npol
USE gvecw, ONLY : gcutw
@ -2978,7 +2979,7 @@ SUBROUTINE compute_amn
USE wannier
USE ions_base, ONLY : nat, ntyp => nsp, ityp, tau
USE uspp_param, ONLY : upf
USE mp_global, ONLY : intra_pool_comm
USE mp_pools, ONLY : intra_pool_comm
USE mp, ONLY : mp_sum
USE noncollin_module,ONLY : noncolin, npol
USE gvecw, ONLY : gcutw
@ -3646,7 +3647,7 @@ SUBROUTINE generate_guiding_functions(ik)
USE klist, ONLY : xk, ngk, igk_k
USE cell_base, ONLY : bg
USE mp, ONLY : mp_sum
USE mp_global, ONLY : intra_pool_comm
USE mp_pools, ONLY : intra_pool_comm
IMPLICIT NONE
@ -4019,7 +4020,7 @@ END SUBROUTINE write_plot
SUBROUTINE write_parity
USE mp_global, ONLY : intra_pool_comm
USE mp_pools, ONLY : intra_pool_comm
USE mp_world, ONLY : mpime, nproc
USE mp, ONLY : mp_sum
USE io_global, ONLY : stdout, ionode

12
PP/src/stm.f90
View File

@ -27,16 +27,16 @@ SUBROUTINE stm (sample_bias, stmdos, istates)
USE fft_interfaces, ONLY : fwfft, invfft
USE gvect, ONLY: ngm, g
USE klist, ONLY: xk, lgauss, degauss, ngauss, wk, nks, nelec, ngk, igk_k
USE ener, ONLY: ef
USE ener, ONLY: ef
USE symme, ONLY : sym_rho, sym_rho_init
USE scf, ONLY: rho
USE scf, ONLY: rho
USE wvfct, ONLY: npwx, nbnd, wg, et
USE control_flags, ONLY : gamma_only
USE wavefunctions, ONLY : evc, psic
USE io_files, ONLY: iunwfc, nwordwfc
USE constants, ONLY : degspin
USE wavefunctions, ONLY : evc, psic
USE io_files, ONLY: iunwfc, nwordwfc
USE constants, ONLY : degspin
USE mp, ONLY : mp_max, mp_min, mp_sum
USE mp_global, ONLY : inter_pool_comm
USE mp_pools, ONLY : inter_pool_comm
!
IMPLICIT NONE
!

4
PP/src/sym_band.f90
View File

@ -1060,8 +1060,8 @@ SUBROUTINE find_nks1nks2(firstk,lastk,nks1tot,nks1,nks2tot,nks2,spin_component)
! by the current pool.
!
USE lsda_mod, ONLY : nspin
USE klist, ONLY : nks, nkstot
USE mp_global, ONLY : my_pool_id, npool, kunit
USE klist, ONLY : nks, nkstot
USE mp_pools, ONLY : my_pool_id, npool, kunit
IMPLICIT NONE
INTEGER, INTENT(out) :: nks1tot,nks1,nks2tot,nks2

19
PP/src/wfck2r.f90
View File

@ -38,12 +38,13 @@ PROGRAM wfck2r
!
USE kinds, ONLY : DP
USE io_files, ONLY : prefix, tmp_dir, diropn
USE mp_global, ONLY : npool, mp_startup, intra_image_comm
USE wvfct, ONLY : nbnd, npwx, et, wg
USE klist, ONLY : xk, nks, ngk, igk_k, wk
USE io_global, ONLY : ionode, ionode_id, stdout
USE mp, ONLY : mp_bcast, mp_barrier
USE mp_world, ONLY : world_comm
USE mp_global, ONLY : mp_startup
USE mp_images, ONLY : intra_image_comm
USE mp_pools, ONLY : npool
USE wavefunctions, ONLY : evc
USE io_files, ONLY : nwordwfc, iunwfc
USE gvect, ONLY : ngm, g
@ -101,13 +102,13 @@ PROGRAM wfck2r
! ... Broadcast variables
!
CALL mp_bcast( tmp_dir, ionode_id, world_comm )
CALL mp_bcast( prefix, ionode_id, world_comm )
CALL mp_bcast( first_k, ionode_id, world_comm )
CALL mp_bcast( last_k, ionode_id, world_comm )
CALL mp_bcast( first_band, ionode_id, world_comm )
CALL mp_bcast( last_band, ionode_id, world_comm )
CALL mp_bcast( loctave, ionode_id, world_comm )
CALL mp_bcast( tmp_dir, ionode_id, intra_image_comm )
CALL mp_bcast( prefix, ionode_id, intra_image_comm )
CALL mp_bcast( first_k, ionode_id, intra_image_comm )
CALL mp_bcast( last_k, ionode_id, intra_image_comm )
CALL mp_bcast( first_band, ionode_id, intra_image_comm )
CALL mp_bcast( last_band, ionode_id, intra_image_comm )
CALL mp_bcast( loctave, ionode_id, intra_image_comm )
!
! Now allocate space for pwscf variables, read and check them.

34
PW/src/esm.f90
View File

@ -489,7 +489,7 @@ SUBROUTINE esm_hartree_bc1(rhog, ehart, aux)
USE gvect, ONLY : ngm, mill
USE cell_base, ONLY : omega, alat, tpiba2, at, bg
USE control_flags, ONLY : gamma_only
USE mp_global, ONLY : intra_bgrp_comm
USE mp_bands, ONLY : intra_bgrp_comm
USE mp, ONLY : mp_sum
USE fft_base, ONLY : dfftp
USE fft_scalar, ONLY : cft_1z
@ -697,7 +697,7 @@ SUBROUTINE esm_hartree_bc2 (rhog, ehart, aux)
USE gvect, ONLY : ngm, mill
USE cell_base, ONLY : omega, alat, tpiba2, at, bg
USE control_flags, ONLY : gamma_only
USE mp_global, ONLY : intra_bgrp_comm
USE mp_bands, ONLY : intra_bgrp_comm
USE mp, ONLY : mp_sum
USE fft_base, ONLY : dfftp
USE fft_scalar, ONLY : cft_1z
@ -917,7 +917,7 @@ SUBROUTINE esm_hartree_bc3 (rhog, ehart, aux)
USE gvect, ONLY : ngm, mill
USE cell_base, ONLY : omega, alat, tpiba2, at, bg
USE control_flags, ONLY : gamma_only
USE mp_global, ONLY : intra_bgrp_comm
USE mp_bands, ONLY : intra_bgrp_comm
USE mp, ONLY : mp_sum
USE fft_base, ONLY : dfftp
USE fft_scalar, ONLY : cft_1z
@ -1127,7 +1127,7 @@ SUBROUTINE esm_hartree_bc4 (rhog, ehart, aux)
USE gvect, ONLY : ngm, mill
USE cell_base, ONLY : omega, alat, tpiba2, at, bg
USE control_flags, ONLY : gamma_only
USE mp_global, ONLY : intra_bgrp_comm
USE mp_bands, ONLY : intra_bgrp_comm
USE mp, ONLY : mp_sum
USE fft_base, ONLY : dfftp
USE fft_scalar, ONLY : cft_1z
@ -1463,7 +1463,7 @@ END SUBROUTINE esm_hartree_bc4
use control_flags, only : gamma_only
use fft_base, only : dfftp
use fft_scalar, only : cft_1z
use mp_global, only : intra_bgrp_comm
use mp_bands, only : intra_bgrp_comm
use mp, only : mp_sum
implicit none
@ -1757,7 +1757,7 @@ END SUBROUTINE esm_hartree_bc4
use control_flags, only : gamma_only
use fft_base, only : dfftp
use fft_scalar, only : cft_1z
use mp_global, only : intra_bgrp_comm
use mp_bands, only : intra_bgrp_comm
use mp, only : mp_sum
implicit none
@ -2100,7 +2100,7 @@ END SUBROUTINE esm_hartree_bc4
use control_flags, only : gamma_only
use fft_base, only : dfftp
use fft_scalar, only : cft_1z
use mp_global, only : intra_bgrp_comm
use mp_bands, only : intra_bgrp_comm
use mp, only : mp_sum
implicit none
@ -2493,7 +2493,7 @@ SUBROUTINE esm_ewaldr_pbc ( alpha_g, ewr )
USE ions_base, ONLY : zv, nat, tau, ityp
USE control_flags, ONLY : iverbosity
USE mp, ONLY : mp_rank, mp_size
USE mp_global, ONLY : intra_bgrp_comm
USE mp_bands, ONLY : intra_bgrp_comm
implicit none
real(DP), intent(in) :: alpha_g
@ -2560,7 +2560,7 @@ SUBROUTINE esm_ewaldr_bc4 ( alpha_g, ewr )
USE ions_base, ONLY : zv, nat, tau, ityp
USE control_flags, ONLY : iverbosity
USE mp, ONLY : mp_rank, mp_size
USE mp_global, ONLY : intra_bgrp_comm
USE mp_bands, ONLY : intra_bgrp_comm
implicit none
real(DP), intent(in) :: alpha_g
@ -3280,7 +3280,7 @@ END SUBROUTINE esm_ewaldg_bc4
use ions_base, only : zv, nat, tau, ityp
use control_flags, only : gamma_only
use gvect, only : gstart
use mp_global, only : intra_bgrp_comm
use mp_bands, only : intra_bgrp_comm
use mp, only : mp_sum
implicit none
@ -3419,7 +3419,7 @@ END SUBROUTINE esm_ewaldg_bc4
use ions_base, only : zv, nat, tau, ityp
use control_flags, only : gamma_only
use gvect, only : gstart
use mp_global, only : intra_bgrp_comm
use mp_bands, only : intra_bgrp_comm
use mp, only : mp_sum
implicit none
@ -3581,7 +3581,7 @@ END SUBROUTINE esm_ewaldg_bc4
use ions_base, only : zv, nat, tau, ityp
use control_flags, only : gamma_only
use gvect, only : gstart
use mp_global, only : intra_bgrp_comm
use mp_bands, only : intra_bgrp_comm
use mp, only : mp_sum
implicit none
@ -4465,7 +4465,7 @@ END SUBROUTINE esm_local_bc4
use control_flags, only : gamma_only
use fft_base, only : dfftp
use fft_scalar, only : cft_1z
use mp_global, only : intra_bgrp_comm
use mp_bands, only : intra_bgrp_comm
use mp, only : mp_sum
implicit none
@ -4722,7 +4722,7 @@ END SUBROUTINE esm_local_bc4
use control_flags, only : gamma_only
use fft_base, only : dfftp
use fft_scalar, only : cft_1z
use mp_global, only : intra_bgrp_comm
use mp_bands, only : intra_bgrp_comm
use mp, only : mp_sum
implicit none
@ -5007,7 +5007,7 @@ END SUBROUTINE esm_local_bc4
use control_flags, only : gamma_only
use fft_base, only : dfftp
use fft_scalar, only : cft_1z
use mp_global, only : intra_bgrp_comm
use mp_bands, only : intra_bgrp_comm
use mp, only : mp_sum
implicit none
@ -5335,7 +5335,7 @@ SUBROUTINE esm_force_ewr_pbc ( alpha_g, forceion )
USE cell_base, ONLY : alat, at, bg
USE ions_base, ONLY : zv, nat, tau, ityp
USE mp, ONLY : mp_rank, mp_size
USE mp_global, ONLY : intra_bgrp_comm
USE mp_bands, ONLY : intra_bgrp_comm
implicit none
integer :: na, nb, nr, nrm, ip, np
@ -5399,7 +5399,7 @@ SUBROUTINE esm_force_ewr_bc4 ( alpha_g, forceion )
USE ions_base, ONLY : zv, nat, tau, ityp
USE control_flags, ONLY : iverbosity
USE mp, ONLY : mp_rank, mp_size
USE mp_global, ONLY : intra_bgrp_comm
USE mp_bands, ONLY : intra_bgrp_comm
implicit none
integer :: na, nb, nr, nrm, ipol, ip, np

7
PW/src/make.depend
View File

@ -452,7 +452,6 @@ esm.o : ../../Modules/io_global.o
esm.o : ../../Modules/ions_base.o
esm.o : ../../Modules/kind.o
esm.o : ../../Modules/mp_bands.o
esm.o : ../../Modules/mp_global.o
esm.o : ../../Modules/recvec.o
esm.o : ../../UtilXlib/mp.o
esm.o : pwcom.o
@ -1275,11 +1274,8 @@ paw_exx.o : ../../Modules/constants.o
paw_exx.o : ../../Modules/io_global.o
paw_exx.o : ../../Modules/ions_base.o
paw_exx.o : ../../Modules/kind.o
paw_exx.o : ../../Modules/mp_global.o
paw_exx.o : ../../Modules/mp_images.o
paw_exx.o : ../../Modules/paw_variables.o
paw_exx.o : ../../Modules/uspp.o
paw_exx.o : ../../UtilXlib/mp.o
paw_exx.o : paw_onecenter.o
paw_exx.o : pwcom.o
paw_init.o : ../../Modules/atom.o
@ -1667,8 +1663,9 @@ run_driver.o : ../../Modules/fsockets.o
run_driver.o : ../../Modules/io_files.o
run_driver.o : ../../Modules/io_global.o
run_driver.o : ../../Modules/ions_base.o
run_driver.o : ../../Modules/mp_global.o
run_driver.o : ../../Modules/mp_images.o
run_driver.o : ../../Modules/parameters.o
run_driver.o : ../../UtilXlib/mp.o
run_driver.o : pwcom.o
run_driver.o : update_pot.o
run_pwscf.o : ../../FFTXlib/fft_types.o

4
PW/src/paw_exx.f90
View File

@ -31,8 +31,6 @@ MODULE paw_exx
USE paw_variables, ONLY : okpaw
USE uspp, ONLY : indv_ijkb0
USE io_global, ONLY : ionode, ionode_id
USE mp, ONLY : mp_bcast
USE mp_global, ONLY : intra_image_comm
IMPLICIT NONE
!
! In input I get a slice of <beta|left> and <beta|right> only for this kpoint and this band
@ -84,7 +82,6 @@ MODULE paw_exx
ENDDO
! the 1/2 factor comes from eq. 32 Ref 1
ENDIF
! CALL mp_bcast(deexx, ionode_id, intra_image_comm )
!
CALL stop_clock( 'PAW_newdxx' )
!
@ -102,7 +99,6 @@ MODULE paw_exx
USE ions_base, ONLY : nat, ityp, ntyp => nsp
USE uspp_param, ONLY : nh, upf
USE uspp, ONLY : nkb, indv_ijkb0
USE mp_images, ONLY : me_image
USE io_global, ONLY : ionode
IMPLICIT NONE
COMPLEX(DP),INTENT(in) :: becphi(nkb), becpsi(nkb)

3
PW/src/run_driver.f90
View File

@ -13,7 +13,8 @@ SUBROUTINE run_driver ( srvaddress, exit_status )
USE io_global, ONLY : stdout, ionode, ionode_id
USE parameters, ONLY : ntypx, npk, lmaxx
USE check_stop, ONLY : check_stop_init
USE mp_global, ONLY : mp_bcast, mp_global_end, intra_image_comm
USE mp, ONLY : mp_bcast
USE mp_images, ONLY : intra_image_comm
USE control_flags, ONLY : gamma_only, conv_elec, istep, ethr, lscf, lmd
USE cellmd, ONLY : lmovecell
USE force_mod, ONLY : lforce, lstres

4
PWCOND/src/cond_restart.f90
View File

@ -18,9 +18,9 @@ MODULE cond_restart
USE kinds, ONLY : DP
USE io_files, ONLY : tmp_dir, iunpun, create_directory
USE io_global, ONLY : ionode, ionode_id
USE mp_global, ONLY : intra_image_comm
USE mp_images, ONLY : intra_image_comm
USE mp, ONLY : mp_bcast
USE cond_files, ONLY : tran_prefix, tk_file
USE cond_files,ONLY : tran_prefix, tk_file
!
IMPLICIT NONE
!

119
PWCOND/src/do_cond.f90
View File

@ -32,8 +32,9 @@ SUBROUTINE do_cond(done)
!!!
USE noncollin_module, ONLY : noncolin, i_cons
USE io_global, ONLY : stdout, ionode, ionode_id
USE mp_global, ONLY : mp_startup, npool
USE mp_world, ONLY : world_comm, nproc
USE mp_global, ONLY : mp_startup
USE mp_pools, ONLY : npool
USE mp_images, ONLY : intra_image_comm, nproc_image
USE paw_onecenter, ONLY : PAW_potential
USE paw_variables, ONLY : okpaw, ddd_PAW
USE mp
@ -188,8 +189,8 @@ SUBROUTINE do_cond(done)
#if defined(__MPI)
IF (npool > 1) CALL errore('pwcond','pools not implemented',npool)
ik = IAND ( nproc, nproc-1 )
IF ( nproc /= 1 .AND. ik /= 0 ) &
ik = IAND ( nproc_image, nproc_image-1 )
IF ( nproc_image /= 1 .AND. ik /= 0 ) &
CALL errore('pwcond','you should use 2^N number of CPUs',1)
#endif
@ -203,53 +204,53 @@ SUBROUTINE do_cond(done)
!
! ... Broadcast variables
!
CALL mp_bcast( tmp_dir, ionode_id, world_comm )
CALL mp_bcast( prefixt, ionode_id, world_comm )
CALL mp_bcast( prefixl, ionode_id, world_comm )
CALL mp_bcast( prefixs, ionode_id, world_comm )
CALL mp_bcast( prefixr, ionode_id, world_comm )
CALL mp_bcast( band_file, ionode_id, world_comm )
CALL mp_bcast( tran_file, ionode_id, world_comm )
CALL mp_bcast( fil_loc, ionode_id, world_comm )
CALL mp_bcast( save_file, ionode_id, world_comm )
CALL mp_bcast( loop_ek, ionode_id, world_comm )
CALL mp_bcast( lwrite_loc, ionode_id, world_comm )
CALL mp_bcast( lread_loc, ionode_id, world_comm )
CALL mp_bcast( lwrite_cond, ionode_id, world_comm )
CALL mp_bcast( lread_cond, ionode_id, world_comm )
CALL mp_bcast( tmp_dir, ionode_id, intra_image_comm )
CALL mp_bcast( prefixt, ionode_id, intra_image_comm )
CALL mp_bcast( prefixl, ionode_id, intra_image_comm )
CALL mp_bcast( prefixs, ionode_id, intra_image_comm )
CALL mp_bcast( prefixr, ionode_id, intra_image_comm )
CALL mp_bcast( band_file, ionode_id, intra_image_comm )
CALL mp_bcast( tran_file, ionode_id, intra_image_comm )
CALL mp_bcast( fil_loc, ionode_id, intra_image_comm )
CALL mp_bcast( save_file, ionode_id, intra_image_comm )
CALL mp_bcast( loop_ek, ionode_id, intra_image_comm )
CALL mp_bcast( lwrite_loc, ionode_id, intra_image_comm )
CALL mp_bcast( lread_loc, ionode_id, intra_image_comm )
CALL mp_bcast( lwrite_cond, ionode_id, intra_image_comm )
CALL mp_bcast( lread_cond, ionode_id, intra_image_comm )
!!! RECOVER
CALL mp_bcast( tran_prefix, ionode_id, world_comm )
CALL mp_bcast( max_seconds, ionode_id, world_comm )
CALL mp_bcast( recover, ionode_id, world_comm )
CALL mp_bcast( tran_prefix, ionode_id, intra_image_comm )
CALL mp_bcast( max_seconds, ionode_id, intra_image_comm )
CALL mp_bcast( recover, ionode_id, intra_image_comm )
!!!
CALL mp_bcast( ikind, ionode_id, world_comm )
CALL mp_bcast( iofspin, ionode_id, world_comm )
CALL mp_bcast( orbj_in, ionode_id, world_comm )
CALL mp_bcast( orbj_fin, ionode_id, world_comm )
CALL mp_bcast( llocal, ionode_id, world_comm )
CALL mp_bcast( tk_plot, ionode_id, world_comm )
CALL mp_bcast( lorb, ionode_id, world_comm )
CALL mp_bcast( lorb3d, ionode_id, world_comm )
CALL mp_bcast( lcharge, ionode_id, world_comm )
CALL mp_bcast( bdl, ionode_id, world_comm )
CALL mp_bcast( bds, ionode_id, world_comm )
CALL mp_bcast( bdr, ionode_id, world_comm )
CALL mp_bcast( nz1, ionode_id, world_comm )
CALL mp_bcast( energy0, ionode_id, world_comm )
CALL mp_bcast( denergy, ionode_id, world_comm )
CALL mp_bcast( ecut2d, ionode_id, world_comm )
CALL mp_bcast( start_e, ionode_id, world_comm )
CALL mp_bcast( last_e, ionode_id, world_comm )
CALL mp_bcast( ewind, ionode_id, world_comm )
CALL mp_bcast( epsproj, ionode_id, world_comm )
CALL mp_bcast( delgep, ionode_id, world_comm )
CALL mp_bcast( cutplot, ionode_id, world_comm )
CALL mp_bcast( nkpts, ionode_id, world_comm )
CALL mp_bcast( nenergy, ionode_id, world_comm )
CALL mp_bcast( nk1ts, ionode_id, world_comm )
CALL mp_bcast( nk2ts, ionode_id, world_comm )
CALL mp_bcast( k1ts, ionode_id, world_comm )
CALL mp_bcast( k2ts, ionode_id, world_comm )
CALL mp_bcast( ikind, ionode_id, intra_image_comm )
CALL mp_bcast( iofspin, ionode_id, intra_image_comm )
CALL mp_bcast( orbj_in, ionode_id, intra_image_comm )
CALL mp_bcast( orbj_fin, ionode_id, intra_image_comm )
CALL mp_bcast( llocal, ionode_id, intra_image_comm )
CALL mp_bcast( tk_plot, ionode_id, intra_image_comm )
CALL mp_bcast( lorb, ionode_id, intra_image_comm )
CALL mp_bcast( lorb3d, ionode_id, intra_image_comm )
CALL mp_bcast( lcharge, ionode_id, intra_image_comm )
CALL mp_bcast( bdl, ionode_id, intra_image_comm )
CALL mp_bcast( bds, ionode_id, intra_image_comm )
CALL mp_bcast( bdr, ionode_id, intra_image_comm )
CALL mp_bcast( nz1, ionode_id, intra_image_comm )
CALL mp_bcast( energy0, ionode_id, intra_image_comm )
CALL mp_bcast( denergy, ionode_id, intra_image_comm )
CALL mp_bcast( ecut2d, ionode_id, intra_image_comm )
CALL mp_bcast( start_e, ionode_id, intra_image_comm )
CALL mp_bcast( last_e, ionode_id, intra_image_comm )
CALL mp_bcast( ewind, ionode_id, intra_image_comm )
CALL mp_bcast( epsproj, ionode_id, intra_image_comm )
CALL mp_bcast( delgep, ionode_id, intra_image_comm )
CALL mp_bcast( cutplot, ionode_id, intra_image_comm )
CALL mp_bcast( nkpts, ionode_id, intra_image_comm )
CALL mp_bcast( nenergy, ionode_id, intra_image_comm )
CALL mp_bcast( nk1ts, ionode_id, intra_image_comm )
CALL mp_bcast( nk2ts, ionode_id, intra_image_comm )
CALL mp_bcast( k1ts, ionode_id, intra_image_comm )
CALL mp_bcast( k2ts, ionode_id, intra_image_comm )
IF ( .NOT. ionode ) THEN
IF (nkpts>0) THEN
@ -263,11 +264,11 @@ SUBROUTINE do_cond(done)
ALLOCATE( tran_tot(nenergy) )
ENDIF
IF (nkpts>0) THEN
CALL mp_bcast( xyk, ionode_id, world_comm )
CALL mp_bcast( wkpt, ionode_id, world_comm )
CALL mp_bcast( xyk, ionode_id, intra_image_comm )
CALL mp_bcast( wkpt, ionode_id, intra_image_comm )
ENDIF
CALL mp_bcast( earr, ionode_id, world_comm )
CALL mp_bcast( tran_tot, ionode_id, world_comm )
CALL mp_bcast( earr, ionode_id, intra_image_comm )
CALL mp_bcast( tran_tot, ionode_id, intra_image_comm )
!
@ -386,9 +387,9 @@ IF (nkpts==0) THEN
xyk(2,ik)=xk(2,ik)
ENDDO
ENDIF
CALL mp_bcast( nkpts, ionode_id, world_comm )
CALL mp_bcast( xyk, ionode_id, world_comm )
CALL mp_bcast( wkpt, ionode_id, world_comm )
CALL mp_bcast( nkpts, ionode_id, intra_image_comm )
CALL mp_bcast( xyk, ionode_id, intra_image_comm )
CALL mp_bcast( wkpt, ionode_id, intra_image_comm )
ELSE
tk_plot = 0
ENDIF
@ -405,8 +406,8 @@ ELSE
start_k = 1
last_k = nkpts
ENDIF
CALL mp_bcast( start_k, ionode_id, world_comm )
CALL mp_bcast( last_k, ionode_id, world_comm )
CALL mp_bcast( start_k, ionode_id, intra_image_comm )
CALL mp_bcast( last_k, ionode_id, intra_image_comm )
!!! RECOVER
! Simple restart mechanism for transmission calculations
@ -494,7 +495,7 @@ CALL mp_bcast( last_k, ionode_id, world_comm )
IF ( ios .EQ. 0 ) THEN
WRITE(stdout,'(a24, 2f12.7,/)') 'E-Ef(ev), T = ',earr(ien),tk
tran_tot(ien) = tran_tot(ien) + wkpt(ik)*tk
!CALL mp_bcast( tran_tot(ien), ionode_id, world_comm )
!CALL mp_bcast( tran_tot(ien), ionode_id, intra_image_comm )
CYCLE
! if not, do the actual calculation
ELSE

11
PWCOND/src/make.depend
View File

@ -18,7 +18,7 @@ cond_out.o : condcom.o
cond_restart.o : ../../Modules/io_files.o
cond_restart.o : ../../Modules/io_global.o
cond_restart.o : ../../Modules/kind.o
cond_restart.o : ../../Modules/mp_global.o
cond_restart.o : ../../Modules/mp_images.o
cond_restart.o : ../../Modules/parser.o
cond_restart.o : ../../Modules/version.o
cond_restart.o : ../../UtilXlib/mp.o
@ -37,7 +37,8 @@ do_cond.o : ../../Modules/io_files.o
do_cond.o : ../../Modules/io_global.o
do_cond.o : ../../Modules/ions_base.o
do_cond.o : ../../Modules/mp_global.o
do_cond.o : ../../Modules/mp_world.o
do_cond.o : ../../Modules/mp_images.o
do_cond.o : ../../Modules/mp_pools.o
do_cond.o : ../../Modules/noncol.o
do_cond.o : ../../Modules/paw_variables.o
do_cond.o : ../../Modules/recvec.o
@ -106,7 +107,6 @@ openfil_cond.o : ../../Modules/control_flags.o
openfil_cond.o : ../../Modules/io_files.o
openfil_cond.o : ../../Modules/io_global.o
openfil_cond.o : ../../Modules/kind.o
openfil_cond.o : ../../Modules/mp_global.o
openfil_cond.o : ../../Modules/noncol.o
openfil_cond.o : ../../PW/src/buffers.o
openfil_cond.o : ../../PW/src/pwcom.o
@ -141,7 +141,6 @@ realus_scatt.o : ../../Modules/constants.o
realus_scatt.o : ../../Modules/fft_base.o
realus_scatt.o : ../../Modules/ions_base.o
realus_scatt.o : ../../Modules/kind.o
realus_scatt.o : ../../Modules/mp_global.o
realus_scatt.o : ../../Modules/noncol.o
realus_scatt.o : ../../Modules/uspp.o
realus_scatt.o : ../../PW/src/pwcom.o
@ -169,7 +168,7 @@ scat_states_plot.o : ../../Modules/fft_base.o
scat_states_plot.o : ../../Modules/io_global.o
scat_states_plot.o : ../../Modules/ions_base.o
scat_states_plot.o : ../../Modules/kind.o
scat_states_plot.o : ../../Modules/mp_global.o
scat_states_plot.o : ../../Modules/mp_pools.o
scat_states_plot.o : ../../Modules/noncol.o
scat_states_plot.o : ../../Modules/splinelib.o
scat_states_plot.o : ../../Modules/uspp.o
@ -180,7 +179,7 @@ scat_states_plot.o : condcom.o
scat_states_plot.o : realus_scatt.o
scatter_forw.o : ../../Modules/cell_base.o
scatter_forw.o : ../../Modules/constants.o
scatter_forw.o : ../../Modules/mp_global.o
scatter_forw.o : ../../Modules/mp_pools.o
scatter_forw.o : ../../Modules/noncol.o
scatter_forw.o : ../../Modules/parameters.o
scatter_forw.o : ../../Modules/radial_grids.o

1
PWCOND/src/openfil_cond.f90
View File

@ -19,7 +19,6 @@ SUBROUTINE openfil_cond()
nwordwfc, nwordatwfc, iunefield, &
iunefieldm, iunefieldp
USE noncollin_module, ONLY : npol
USE mp_global, ONLY : kunit
USE buffers, ONLY : open_buffer
USE control_flags, ONLY : io_level
!

1
PWCOND/src/realus_scatt.f90
View File

@ -26,7 +26,6 @@ MODULE realus_scatt
USE realus, ONLY : qpointlist, tabp, boxrad
USE uspp, ONLY : okvan
USE uspp_param, ONLY : upf
USE mp_global, ONLY : me_pool
USE fft_base, ONLY : dfftp
IMPLICIT NONE

4
PWCOND/src/scat_states_plot.f90
View File

@ -221,8 +221,8 @@ SUBROUTINE scat_states_comp(nchan, nrzp, norb, nocros, taunew, vec, &
USE kinds, ONLY : DP
USE constants, ONLY : tpi
USE noncollin_module, ONLY : noncolin, npol
use lsda_mod, only : nspin
USE mp_global, ONLY : nproc_pool, me_pool, intra_pool_comm
use lsda_mod, ONLy : nspin
USE mp_pools, ONLY : intra_pool_comm
USE mp, ONLY : mp_sum
USE fft_base, ONLY : dffts, dfftp
USE scatter_mod, ONLY : gather_grid

6
PWCOND/src/scatter_forw.f90
View File

@ -22,11 +22,11 @@ subroutine scatter_forw(nrz, nrzp, z, psiper, zk, norb, tblm, cros, &
! Phi_alpha over beta-functions inside the unit cell.
!
USE constants, ONLY : tpi
USE parameters, only : npsx
use radial_grids, only: ndmx
USE parameters, ONLY : npsx
use radial_grids, ONLY : ndmx
USE cell_base, ONLY : tpiba
USE noncollin_module, ONLY : npol
USE mp_global, ONLY : intra_pool_comm
USE mp_pools, ONLY : intra_pool_comm
USE cond
!
IMPLICIT NONE

2
XSpectra/src/gipaw_module.f90
View File

@ -321,7 +321,7 @@ CONTAINS
read_recon, set_paw_upf
USE symm_base, ONLY : nsym, s
USE uspp_param, ONLY : upf
USE mp_global, ONLY : inter_pool_comm
USE mp_pools, ONLY : inter_pool_comm
USE mp, ONLY : mp_max, mp_min
USE dfunct, only : newd

2
XSpectra/src/init_gipaw_1.f90
View File

@ -25,7 +25,7 @@ subroutine init_gipaw_1
USE uspp, ONLY : ap, aainit
USE atom, ONLY : rgrid, msh
USE io_global, ONLY : stdout
USE mp_global, ONLY : intra_pool_comm
USE mp_pools, ONLY : intra_pool_comm
USE mp, ONLY : mp_sum
USE matrix_inversion
!

2
XSpectra/src/ipoolscatter.f90
View File

@ -17,7 +17,7 @@ SUBROUTINE ipoolscatter( nsize, nkstot, f_in, nks, f_out )
! ... Not a smart implementation!
!
USE kinds, ONLY : DP
USE mp_global, ONLY : intra_pool_comm, inter_pool_comm, &
USE mp_pools, ONLY : intra_pool_comm, inter_pool_comm, &
my_pool_id, npool, me_pool, root_pool, kunit
USE mp, ONLY : mp_bcast
!

4
XSpectra/src/lanczos.f90
View File

@ -18,7 +18,7 @@ SUBROUTINE lanczos (a,b,npw,psi,ncalcv,terminator)
xemax,&
xgamma,&
xerror
USE mp_global, ONLY: intra_pool_comm
USE mp_pools, ONLY: intra_pool_comm
USE mp, ONLY: mp_sum
USE io_global, ONLY: stdout
@ -218,7 +218,7 @@ SUBROUTINE lanczos_uspp (a,b,npw,psi,ncalcv,terminator)
xemax,&
xgamma,&
xerror
USE mp_global, ONLY: intra_pool_comm
USE mp_pools, ONLY: intra_pool_comm
USE mp, ONLY: mp_sum
USE io_global, ONLY: stdout

8
XSpectra/src/lr_sm1_psi.f90
View File

@ -190,8 +190,8 @@ CONTAINS
!
USE becmod, ONLY : becp
USE klist, only : xk
USE mp, only : mp_sum ! CG
USE mp_global, ONLY : intra_pool_comm ! CG
USE mp, ONLY : mp_sum ! CG
USE mp_pools, ONLY : intra_pool_comm ! CG
!
IMPLICIT NONE
!
@ -425,8 +425,8 @@ SUBROUTINE pw_gemm( sum_over_nodes, na, nb, n, a, lda, b, ldb, c, ldc )
!
USE kinds, ONLY : DP
USE gvect, ONLY : gstart
USE mp, only : mp_sum ! CG
USE mp_global, ONLY : intra_pool_comm ! CG
USE mp, ONLy : mp_sum ! CG
USE mp_pools, ONLY : intra_pool_comm ! CG
!
IMPLICIT NONE
!

14
XSpectra/src/make.depend
View File

@ -19,7 +19,7 @@ gipaw_module.o : ../../Modules/io_files.o
gipaw_module.o : ../../Modules/io_global.o
gipaw_module.o : ../../Modules/ions_base.o
gipaw_module.o : ../../Modules/kind.o
gipaw_module.o : ../../Modules/mp_global.o
gipaw_module.o : ../../Modules/mp_pools.o
gipaw_module.o : ../../Modules/mp_world.o
gipaw_module.o : ../../Modules/noncol.o
gipaw_module.o : ../../Modules/parameters.o
@ -41,7 +41,7 @@ init_gipaw_1.o : ../../Modules/invmat.o
init_gipaw_1.o : ../../Modules/io_global.o
init_gipaw_1.o : ../../Modules/ions_base.o
init_gipaw_1.o : ../../Modules/kind.o
init_gipaw_1.o : ../../Modules/mp_global.o
init_gipaw_1.o : ../../Modules/mp_pools.o
init_gipaw_1.o : ../../Modules/parameters.o
init_gipaw_1.o : ../../Modules/splinelib.o
init_gipaw_1.o : ../../Modules/uspp.o
@ -66,13 +66,13 @@ io_routines.o : ../../PW/src/pwcom.o
io_routines.o : gaunt_mod.o
io_routines.o : xspectra_mod.o
ipoolscatter.o : ../../Modules/kind.o
ipoolscatter.o : ../../Modules/mp_global.o
ipoolscatter.o : ../../Modules/mp_pools.o
ipoolscatter.o : ../../UtilXlib/mp.o
lanczos.o : ../../Modules/becmod.o
lanczos.o : ../../Modules/constants.o
lanczos.o : ../../Modules/io_global.o
lanczos.o : ../../Modules/kind.o
lanczos.o : ../../Modules/mp_global.o
lanczos.o : ../../Modules/mp_pools.o
lanczos.o : ../../Modules/uspp.o
lanczos.o : ../../PW/src/pwcom.o
lanczos.o : ../../UtilXlib/mp.o
@ -81,7 +81,7 @@ lr_sm1_psi.o : ../../Modules/becmod.o
lr_sm1_psi.o : ../../Modules/control_flags.o
lr_sm1_psi.o : ../../Modules/ions_base.o
lr_sm1_psi.o : ../../Modules/kind.o
lr_sm1_psi.o : ../../Modules/mp_global.o
lr_sm1_psi.o : ../../Modules/mp_pools.o
lr_sm1_psi.o : ../../Modules/recvec.o
lr_sm1_psi.o : ../../Modules/uspp.o
lr_sm1_psi.o : ../../PW/src/ldaU.o
@ -110,7 +110,7 @@ paw_gipaw.o : ../../Modules/read_upf_v1.o
plot_xanes_cross_sections.o : ../../Modules/constants.o
plot_xanes_cross_sections.o : ../../Modules/io_global.o
plot_xanes_cross_sections.o : ../../Modules/kind.o
plot_xanes_cross_sections.o : ../../Modules/mp_global.o
plot_xanes_cross_sections.o : ../../Modules/mp_pools.o
plot_xanes_cross_sections.o : ../../Modules/uspp.o
plot_xanes_cross_sections.o : ../../PW/src/pwcom.o
plot_xanes_cross_sections.o : ../../UtilXlib/mp.o
@ -192,7 +192,7 @@ xanes_dipole_general_edge.o : ../../Modules/gvecw.o
xanes_dipole_general_edge.o : ../../Modules/io_global.o
xanes_dipole_general_edge.o : ../../Modules/ions_base.o
xanes_dipole_general_edge.o : ../../Modules/kind.o
xanes_dipole_general_edge.o : ../../Modules/mp_global.o
xanes_dipole_general_edge.o : ../../Modules/mp_images.o
xanes_dipole_general_edge.o : ../../Modules/mp_pools.o
xanes_dipole_general_edge.o : ../../Modules/parameters.o
xanes_dipole_general_edge.o : ../../Modules/radial_grids.o

4
XSpectra/src/plot_xanes_cross_sections.f90
View File

@ -17,7 +17,7 @@ SUBROUTINE plot_xanes_dipole(a,b,xnorm,ncalcv,terminator,e1s_ry,ispectra)
wk ! k-points weight
!USE ener, ONLY: ef
USE io_global, ONLY: stdout, ionode
USE mp_global, ONLY: inter_pool_comm !CG
USE mp_pools, ONLY: inter_pool_comm !CG
USE lsda_mod, ONLY: nspin,isk
USE mp, ONLY: mp_sum
USE uspp_param, ONLY: upf
@ -505,7 +505,7 @@ SUBROUTINE plot_xanes_quadrupole(a,b,xnorm,ncalcv,terminator,e1s_ry)
wk ! k-points weight
!USE ener, ONLY: ef
USE io_global, ONLY: stdout,ionode
USE mp_global, ONLY: inter_pool_comm
USE mp_pools, ONLY: inter_pool_comm
USE lsda_mod, ONLY: nspin,isk
USE mp, ONLY: mp_sum
USE uspp_param, ONLY: upf

10
XSpectra/src/xanes_dipole_general_edge.f90
View File

@ -33,9 +33,9 @@ SUBROUTINE xanes_dipole_general_edge(a,b,ncalcv,nl_init, xnorm,core_wfn,paw_ilto
USE becmod, ONLY : becp, allocate_bec_type, deallocate_bec_type !CG
USE scf, ONLY : vltot, vrs, v, kedtau
USE gvecs, ONLY : doublegrid
USE mp_global, ONLY : intra_pool_comm, root_pool, world_comm
USE mp, ONLY : mp_sum, mp_bcast, mp_barrier !CG
USE mp_pools, ONLY : npool
USE mp_images, ONLY : intra_image_comm
USE mp_pools, ONLY : npool, intra_pool_comm, root_pool
USE io_global, ONLY : ionode
USE xspectra, ONLY : edge, n_lanczos, xiabs, xang_mom, xniter, &
@ -611,8 +611,8 @@ SUBROUTINE xanes_dipole_general_edge(a,b,ncalcv,nl_init, xnorm,core_wfn,paw_ilto
WRITE( stdout,'(" total cpu time spent 4 is ",F9.2," secs")') timenow
ENDDO !on k points
CALL mp_barrier(world_comm)
CALL mp_sum(nunfinished, world_comm)
CALL mp_barrier(intra_image_comm)
CALL mp_sum(nunfinished, intra_image_comm)
! WRITE(6,'(3f16.8)') ((a(jloop,i_lanczos,ik),jloop=1,ncalcv(i_lanczos,ik)),ik=1,1)
! write(stdout,*)
@ -624,7 +624,7 @@ SUBROUTINE xanes_dipole_general_edge(a,b,ncalcv,nl_init, xnorm,core_wfn,paw_ilto
! Array deallocation
! $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$
CALL mp_barrier(world_comm)
CALL mp_barrier(intra_image_comm)
IF (nunfinished >= 1) THEN