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OpenMP in bielec construction

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This commit is contained in:
Anthony Scemama 2019-07-03 21:48:01 +02:00
parent 721f5a662b
commit 62ef1526a2
1 changed files with 36 additions and 5 deletions
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41
src/casscf/bielec.irp.f
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@ -1,4 +1,4 @@
BEGIN_PROVIDER [real*8, bielec_PQxx, (mo_num, mo_num,n_core_inact_orb+n_act_orb,n_core_inact_orb+n_act_orb)] BEGIN_PROVIDER [real*8, bielec_PQxx, (mo_num, mo_num,n_core_inact_act_orb,n_core_inact_act_orb)]
BEGIN_DOC BEGIN_DOC
! bielec_PQxx : integral (pq|xx) with p,q arbitrary, x core or active ! bielec_PQxx : integral (pq|xx) with p,q arbitrary, x core or active
! indices are unshifted orbital numbers ! indices are unshifted orbital numbers
@ -7,8 +7,15 @@ BEGIN_PROVIDER [real*8, bielec_PQxx, (mo_num, mo_num,n_core_inact_orb+n_act_orb,
integer :: i,j,ii,jj,p,q,i3,j3,t3,v3 integer :: i,j,ii,jj,p,q,i3,j3,t3,v3
real*8 :: mo_two_e_integral real*8 :: mo_two_e_integral
bielec_PQxx = 0.d0 bielec_PQxx(:,:,:,:) = 0.d0
PROVIDE mo_two_e_integrals_in_map
!$OMP PARALLEL DEFAULT(NONE) &
!$OMP PRIVATE(i,ii,j,jj,i3,j3) &
!$OMP SHARED(n_core_inact_orb,list_core_inact,mo_num,bielec_PQxx, &
!$OMP n_act_orb,mo_integrals_map,list_act)
!$OMP DO
do i=1,n_core_inact_orb do i=1,n_core_inact_orb
ii=list_core_inact(i) ii=list_core_inact(i)
do j=i,n_core_inact_orb do j=i,n_core_inact_orb
@ -23,9 +30,10 @@ BEGIN_PROVIDER [real*8, bielec_PQxx, (mo_num, mo_num,n_core_inact_orb+n_act_orb,
bielec_PQxx(:,:,j3,i)=bielec_PQxx(:,:,i,j3) bielec_PQxx(:,:,j3,i)=bielec_PQxx(:,:,i,j3)
end do end do
end do end do
!$OMP END DO
! (ij|pq) !$OMP DO
do i=1,n_act_orb do i=1,n_act_orb
ii=list_act(i) ii=list_act(i)
i3=i+n_core_inact_orb i3=i+n_core_inact_orb
@ -36,6 +44,9 @@ BEGIN_PROVIDER [real*8, bielec_PQxx, (mo_num, mo_num,n_core_inact_orb+n_act_orb,
bielec_PQxx(:,:,j3,i3)=bielec_PQxx(:,:,i3,j3) bielec_PQxx(:,:,j3,i3)=bielec_PQxx(:,:,i3,j3)
end do end do
end do end do
!$OMP END DO
!$OMP END PARALLEL
END_PROVIDER END_PROVIDER
@ -51,10 +62,17 @@ BEGIN_PROVIDER [real*8, bielec_PxxQ, (mo_num,n_core_inact_orb+n_act_orb,n_core_i
double precision, allocatable :: integrals_array(:,:) double precision, allocatable :: integrals_array(:,:)
real*8 :: mo_two_e_integral real*8 :: mo_two_e_integral
PROVIDE mo_two_e_integrals_in_map
bielec_PxxQ = 0.d0
!$OMP PARALLEL DEFAULT(NONE) &
!$OMP PRIVATE(i,ii,j,jj,i3,j3,integrals_array) &
!$OMP SHARED(n_core_inact_orb,list_core_inact,mo_num,bielec_PxxQ, &
!$OMP n_act_orb,mo_integrals_map,list_act)
allocate(integrals_array(mo_num,mo_num)) allocate(integrals_array(mo_num,mo_num))
bielec_PxxQ = 0.d0 !$OMP DO
do i=1,n_core_inact_orb do i=1,n_core_inact_orb
ii=list_core_inact(i) ii=list_core_inact(i)
do j=i,n_core_inact_orb do j=i,n_core_inact_orb
@ -79,9 +97,11 @@ BEGIN_PROVIDER [real*8, bielec_PxxQ, (mo_num,n_core_inact_orb+n_act_orb,n_core_i
end do end do
end do end do
end do end do
!$OMP END DO
! (ip|qj) ! (ip|qj)
!$OMP DO
do i=1,n_act_orb do i=1,n_act_orb
ii=list_act(i) ii=list_act(i)
i3=i+n_core_inact_orb i3=i+n_core_inact_orb
@ -97,6 +117,11 @@ BEGIN_PROVIDER [real*8, bielec_PxxQ, (mo_num,n_core_inact_orb+n_act_orb,n_core_i
end do end do
end do end do
end do end do
!$OMP END DO
deallocate(integrals_array)
!$OMP END PARALLEL
END_PROVIDER END_PROVIDER
@ -108,7 +133,11 @@ BEGIN_PROVIDER [real*8, bielecCI, (n_act_orb,n_act_orb,n_act_orb, mo_num)]
implicit none implicit none
integer :: i,j,k,p,t,u,v integer :: i,j,k,p,t,u,v
double precision, external :: mo_two_e_integral double precision, external :: mo_two_e_integral
PROVIDE mo_two_e_integrals_in_map
!$OMP PARALLEL DO DEFAULT(NONE) &
!$OMP PRIVATE(i,j,k,p,t,u,v) &
!$OMP SHARED(mo_num,n_act_orb,list_act,bielecCI)
do p=1,mo_num do p=1,mo_num
do j=1,n_act_orb do j=1,n_act_orb
u=list_act(j) u=list_act(j)
@ -121,5 +150,7 @@ BEGIN_PROVIDER [real*8, bielecCI, (n_act_orb,n_act_orb,n_act_orb, mo_num)]
end do end do
end do end do
end do end do
!$OMP END PARALLEL DO
END_PROVIDER END_PROVIDER