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OpenMP in 4idx

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This commit is contained in:
Anthony Scemama 2019-07-03 21:38:40 +02:00
parent 1018c686a9
commit 721f5a662b
1 changed files with 99 additions and 94 deletions
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193
src/casscf/bielec_natorb.irp.f
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@ -8,12 +8,18 @@
double precision, allocatable :: f(:,:,:), d(:,:,:)
bielec_PQxx_no(:,:,:,:) = bielec_PQxx(:,:,:,:)
!$OMP PARALLEL DEFAULT(NONE) &
!$OMP PRIVATE(j,k,l,p,pp,d,f) &
!$OMP SHARED(n_core_inact_act_orb,mo_num,n_act_orb,n_core_inact_orb, &
!$OMP bielec_PQxx_no,bielec_PQxx,list_act,natorbsCI)
allocate (f(n_act_orb,mo_num,n_core_inact_act_orb), &
d(n_act_orb,mo_num,n_core_inact_act_orb))
!$OMP DO
do l=1,n_core_inact_act_orb
bielec_PQxx_no(:,:,:,l) = bielec_PQxx(:,:,:,l)
do k=1,n_core_inact_act_orb
do j=1,mo_num
@ -55,11 +61,13 @@
end do
end do
end do
!$OMP END DO NOWAIT
deallocate (f,d)
allocate (f(mo_num,mo_num,n_act_orb),d(mo_num,mo_num,n_act_orb))
!$OMP DO
do l=1,n_core_inact_act_orb
do p=1,n_act_orb
@ -83,7 +91,11 @@
end do
end do
end do
!$OMP END DO NOWAIT
!$OMP BARRIER
!$OMP DO
do l=1,n_core_inact_act_orb
do p=1,n_act_orb
do k=1,mo_num
@ -106,8 +118,10 @@
end do
end do
end do
!$OMP END DO
deallocate (f,d)
!$OMP END PARALLEL
END_PROVIDER
@ -122,12 +136,18 @@ BEGIN_PROVIDER [real*8, bielec_PxxQ_no, (mo_num,n_core_inact_act_orb,n_core_inac
integer :: i,j,k,l,t,u,p,q,pp
double precision, allocatable :: f(:,:,:), d(:,:,:)
bielec_PxxQ_no(:,:,:,:) = bielec_PxxQ(:,:,:,:)
!$OMP PARALLEL DEFAULT(NONE) &
!$OMP PRIVATE(j,k,l,p,pp,d,f) &
!$OMP SHARED(n_core_inact_act_orb,mo_num,n_act_orb,n_core_inact_orb, &
!$OMP bielec_PxxQ_no,bielec_PxxQ,list_act,natorbsCI)
allocate (f(n_act_orb,n_core_inact_act_orb,n_core_inact_act_orb), &
d(n_act_orb,n_core_inact_act_orb,n_core_inact_act_orb))
!$OMP DO
do j=1,mo_num
bielec_PxxQ_no(:,:,:,j) = bielec_PxxQ(:,:,:,j)
do l=1,n_core_inact_act_orb
do k=1,n_core_inact_act_orb
do p=1,n_act_orb
@ -149,12 +169,14 @@ BEGIN_PROVIDER [real*8, bielec_PxxQ_no, (mo_num,n_core_inact_act_orb,n_core_inac
end do
end do
end do
!$OMP END DO NOWAIT
deallocate (f,d)
allocate (f(n_act_orb,mo_num,n_core_inact_act_orb), &
d(n_act_orb,mo_num,n_core_inact_act_orb))
!$OMP DO
do k=1,mo_num
do l=1,n_core_inact_act_orb
do j=1,mo_num
@ -177,12 +199,14 @@ BEGIN_PROVIDER [real*8, bielec_PxxQ_no, (mo_num,n_core_inact_act_orb,n_core_inac
end do
end do
end do
!$OMP END DO NOWAIT
deallocate(f,d)
allocate(f(mo_num,n_core_inact_act_orb,n_act_orb), &
d(mo_num,n_core_inact_act_orb,n_act_orb) )
!$OMP DO
do k=1,mo_num
do p=1,n_act_orb
do l=1,n_core_inact_act_orb
@ -205,8 +229,11 @@ BEGIN_PROVIDER [real*8, bielec_PxxQ_no, (mo_num,n_core_inact_act_orb,n_core_inac
end do
end do
end do
!$OMP END DO NOWAIT
!$OMP BARRIER
!$OMP DO
do l=1,n_core_inact_act_orb
do p=1,n_act_orb
do k=1,n_core_inact_act_orb
@ -229,6 +256,9 @@ BEGIN_PROVIDER [real*8, bielec_PxxQ_no, (mo_num,n_core_inact_act_orb,n_core_inac
end do
end do
end do
!$OMP END DO NOWAIT
deallocate(f,d)
!$OMP END PARALLEL
END_PROVIDER
@ -242,12 +272,17 @@ BEGIN_PROVIDER [real*8, bielecCI_no, (n_act_orb,n_act_orb,n_act_orb, mo_num)]
integer :: i,j,k,l,t,u,p,q,pp
double precision, allocatable :: f(:,:,:), d(:,:,:)
bielecCI_no(:,:,:,:) = bielecCI(:,:,:,:)
!$OMP PARALLEL DEFAULT(NONE) &
!$OMP PRIVATE(j,k,l,p,pp,d,f) &
!$OMP SHARED(n_core_inact_act_orb,mo_num,n_act_orb,n_core_inact_orb, &
!$OMP bielecCI_no,bielecCI,list_act,natorbsCI)
allocate (f(n_act_orb,n_act_orb,mo_num), &
d(n_act_orb,n_act_orb,mo_num))
!$OMP DO
do l=1,mo_num
bielecCI_no(:,:,:,l) = bielecCI(:,:,:,l)
do k=1,n_act_orb
do j=1,n_act_orb
do p=1,n_act_orb
@ -267,110 +302,80 @@ BEGIN_PROVIDER [real*8, bielecCI_no, (n_act_orb,n_act_orb,n_act_orb, mo_num)]
bielecCI_no(p,j,k,l)=d(pp,j,k)
end do
end do
end do
end do
do j=1,n_act_orb
do k=1,n_act_orb
do l=1,mo_num
do j=1,n_act_orb
do p=1,n_act_orb
d(p,1,1)=0.D0
end do
do p=1,n_act_orb
do q=1,n_act_orb
d(p,1,1)+=bielecCI_no(j,q,k,l)*natorbsCI(q,p)
end do
end do
do p=1,n_act_orb
pp=n_act_orb-p+1
bielecCI_no(j,p,k,l)=d(pp,1,1)
f(p,j,k)=bielecCI_no(j,p,k,l)
end do
end do
end do
end do
! 3rd quarter
do j=1,n_act_orb
call dgemm('T','N',n_act_orb,n_act_orb*n_act_orb,n_act_orb,1.d0, &
natorbsCI, n_act_orb, &
f, n_act_orb, &
0.d0, &
d, n_act_orb)
do k=1,n_act_orb
do l=1,mo_num
do p=1,n_act_orb
d(p,1,1)=0.D0
do p=1,n_act_orb
pp=n_act_orb-p+1
do j=1,n_act_orb
bielecCI_no(j,p,k,l)=d(pp,j,k)
end do
do p=1,n_act_orb
do q=1,n_act_orb
d(p,1,1)+=bielecCI_no(j,k,q,l)*natorbsCI(q,p)
end do
end do
do p=1,n_act_orb
pp=n_act_orb-p+1
bielecCI_no(j,k,p,l)=d(pp,1,1)
end do
end do
end do
end do
end do
end do
! do l=1,mo_num
! do k=1,n_act_orb
! do p=1,n_act_orb
! do j=1,n_act_orb
! f(j,p,k)=bielecCI_no(j,p,k,l)
! end do
! end do
! end do
! call dgemm('T','N',n_act_orb,n_act_orb*n_act_orb,n_act_orb,1.d0, &
! natorbsCI, n_act_orb, &
! f, n_act_orb, &
! 0.d0, &
! d, n_act_orb)
! do k=1,n_act_orb
! do p=1,n_act_orb
! pp=n_act_orb-p+1
! do j=1,n_act_orb
! bielecCI_no(j,p,k,l)=d(j,pp,k)
! end do
! end do
! end do
!
! do p=1,n_act_orb
! do k=1,n_act_orb
! do j=1,n_act_orb
! f(j,k,p)=bielecCI_no(j,k,p,l)
! end do
! end do
! end do
! call dgemm('N','N',n_act_orb*n_act_orb,n_act_orb,n_act_orb,1.d0, &
! f, n_act_orb*n_act_orb, &
! natorbsCI, n_act_orb, &
! 0.d0, &
! d, n_act_orb*n_act_orb)
!
! do p=1,n_act_orb
! pp=n_act_orb-p+1
! do k=1,n_act_orb
! do j=1,n_act_orb
! bielecCI_no(j,k,p,l)=d(j,k,pp)
! end do
! end do
! end do
! end do
!
do l=1,n_act_orb
do k=1,n_act_orb
do j=1,n_act_orb
do p=1,n_act_orb
d(p,1,1)=0.D0
do p=1,n_act_orb
do k=1,n_act_orb
do j=1,n_act_orb
f(j,k,p)=bielecCI_no(j,k,p,l)
end do
do p=1,n_act_orb
do q=1,n_act_orb
d(p,1,1)+=bielecCI_no(j,k,l,list_act(q))*natorbsCI(q,p)
end do
end do
do p=1,n_act_orb
pp=n_act_orb-p+1
bielecCI_no(j,k,l,list_act(p))=d(pp,1,1)
end do
end do
call dgemm('N','N',n_act_orb*n_act_orb,n_act_orb,n_act_orb,1.d0, &
f, n_act_orb*n_act_orb, &
natorbsCI, n_act_orb, &
0.d0, &
d, n_act_orb*n_act_orb)
do p=1,n_act_orb
pp=n_act_orb-p+1
do k=1,n_act_orb
do j=1,n_act_orb
bielecCI_no(j,k,p,l)=d(j,k,pp)
end do
end do
end do
end do
!$OMP END DO
!$OMP DO
do l=1,n_act_orb
do p=1,n_act_orb
do k=1,n_act_orb
do j=1,n_act_orb
f(j,k,p)=bielecCI_no(j,k,l,list_act(p))
end do
end do
end do
call dgemm('N','N',n_act_orb*n_act_orb,n_act_orb,n_act_orb,1.d0, &
f, n_act_orb*n_act_orb, &
natorbsCI, n_act_orb, &
0.d0, &
d, n_act_orb*n_act_orb)
do p=1,n_act_orb
pp=n_act_orb-p+1
do k=1,n_act_orb
do j=1,n_act_orb
bielecCI_no(j,k,l,list_act(p))=d(j,k,pp)
end do
end do
end do
end do
!$OMP END DO
deallocate(d,f)
!$OMP END PARALLEL
END_PROVIDER