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trying to improve parallelization

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edoapra 2022-11-21 17:19:43 -08:00
parent 5b1cde343d
commit 5bffdac2d2
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2 changed files with 16 additions and 20 deletions
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16
src/ddscf/int_dip_ga.F
View file

@ -65,7 +65,8 @@
!
! get the integrals we want
!
call int_mpole(ibas, ishell, jbas, jshell,
! call int_mpole(ibas, ishell, jbas, jshell,
call int_mpole(jbas, jshell, ibas, ishell,
$ 1,
$ center,
$ mscratch, dbl_mb(k_scr), max1e, dbl_mb(k_buf))
@ -101,15 +102,16 @@
implicit none
#include "global.fh"
integer g_x, g_y, g_z, ilo, ihi, jlo, jhi
double precision buf(jlo:jhi,3,ilo:ihi)
! double precision buf(jlo:jhi,3,ilo:ihi)
double precision buf(ilo:ihi,3,jlo:jhi)
integer i, j
do i = ilo,ihi
c do i = ilo,ihi
do j = jlo, jhi
call ga_put(g_x,i,i,j,j,buf(j,1,i),1)
call ga_put(g_y,i,i,j,j,buf(j,2,i),1)
call ga_put(g_z,i,i,j,j,buf(j,3,i),1)
call ga_put(g_x,ilo,ihi,j,j,buf(ilo,1,j),1)
call ga_put(g_y,ilo,ihi,j,j,buf(ilo,2,j),1)
call ga_put(g_z,ilo,ihi,j,j,buf(ilo,3,j),1)
end do
end do
c end do
end
subroutine int_qdr_ga(ibas, jbas, g_xx, g_xy, g_xz,

20
src/mp2_grad/mp2_make_dip_mom.F
View file

@ -22,6 +22,8 @@ c
double precision mp2y, scfy
double precision mp2z, scfz
double precision ndip(3)
logical ga_create_atom_blocked
external ga_create_atom_blocked
integer geom
c
if (.not. bas_cando_mpoles(basis)) return
@ -31,15 +33,9 @@ c
c
c Generate dipole integrals
c
*ga:1:0
if(.not.ga_create(mt_dbl,nbf,nbf,' ao integs x ',
$ 0,0,g_x)) call errquit('mp2_dipole: ga',0, GA_ERR)
*ga:1:0
if(.not.ga_create(mt_dbl,nbf,nbf,' ao integs y ',
$ 0,0,g_y)) call errquit('mp2_dipole: ga',0, GA_ERR)
*ga:1:0
if(.not.ga_create(mt_dbl,nbf,nbf,' ao integs z',
$ 0,0,g_z)) call errquit('mp2_dipole: ga',0, GA_ERR)
g_x = ga_create_atom_blocked(geom, basis,'ao integs x')
g_y = ga_create_atom_blocked(geom, basis,'ao integs y')
g_z = ga_create_atom_blocked(geom, basis,'ao integs z')
c
call int_init(rtdb,1,basis)
call int_dip_ga(basis, basis, g_x, g_y, g_z)
@ -48,8 +44,7 @@ c
c Generate SCF AO density
c
*ga:1:0
if(.not.ga_create(mt_dbl, nbf, nbf,' AO density ',
$ 0,0,g_dens)) call errquit('mp2_dipole: ga',0, GA_ERR)
g_dens = ga_create_atom_blocked(geom, basis,'ao density')
call ga_dgemm('n', 't', nbf, nbf, noa, 1.0d0, g_vecs_a,
$ g_vecs_a, 0.0d0, g_dens)
call ga_dgemm('n', 't', nbf, nbf, nob, 1.0d0, g_vecs_b,
@ -62,8 +57,7 @@ c
c Form the MP2 AO density
c
*ga:1:0
if(.not.ga_create(mt_dbl,nmo,nbf,'scratch',0,0,g_scratch))
$ call errquit('mp2_grad: scratch',1, GA_ERR)
g_scratch = ga_create_atom_blocked(geom, basis,'scratch')
call ga_dgemm('n','t',nmo,nbf,nmo,1.0d0,g_p_tot_a,g_vecs_a,
$ 0.0d0,g_scratch)
call ga_dgemm('n','n',nbf,nbf,nmo,1.0d0,g_vecs_a,g_scratch,