mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-08-31 08:13:43 +02:00
OpenMP in 4idx
This commit is contained in:
parent
1018c686a9
commit
721f5a662b
@ -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
|
||||
|
||||
|
Loading…
Reference in New Issue
Block a user