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https://github.com/QuantumPackage/qp2.git
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OpenMP in 4idx
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parent
1018c686a9
commit
721f5a662b
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@ -8,12 +8,18 @@
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double precision, allocatable :: f(:,:,:), d(:,:,:)
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bielec_PQxx_no(:,:,:,:) = bielec_PQxx(:,:,:,:)
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!$OMP PARALLEL DEFAULT(NONE) &
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!$OMP PRIVATE(j,k,l,p,pp,d,f) &
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!$OMP SHARED(n_core_inact_act_orb,mo_num,n_act_orb,n_core_inact_orb, &
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!$OMP bielec_PQxx_no,bielec_PQxx,list_act,natorbsCI)
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allocate (f(n_act_orb,mo_num,n_core_inact_act_orb), &
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d(n_act_orb,mo_num,n_core_inact_act_orb))
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!$OMP DO
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do l=1,n_core_inact_act_orb
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bielec_PQxx_no(:,:,:,l) = bielec_PQxx(:,:,:,l)
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do k=1,n_core_inact_act_orb
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do j=1,mo_num
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@ -55,11 +61,13 @@
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end do
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end do
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end do
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!$OMP END DO NOWAIT
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deallocate (f,d)
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allocate (f(mo_num,mo_num,n_act_orb),d(mo_num,mo_num,n_act_orb))
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!$OMP DO
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do l=1,n_core_inact_act_orb
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do p=1,n_act_orb
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@ -83,7 +91,11 @@
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end do
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end do
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end do
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!$OMP END DO NOWAIT
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!$OMP BARRIER
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!$OMP DO
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do l=1,n_core_inact_act_orb
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do p=1,n_act_orb
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do k=1,mo_num
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@ -106,8 +118,10 @@
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end do
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end do
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end do
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!$OMP END DO
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deallocate (f,d)
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!$OMP END PARALLEL
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END_PROVIDER
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@ -122,12 +136,18 @@ BEGIN_PROVIDER [real*8, bielec_PxxQ_no, (mo_num,n_core_inact_act_orb,n_core_inac
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integer :: i,j,k,l,t,u,p,q,pp
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double precision, allocatable :: f(:,:,:), d(:,:,:)
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bielec_PxxQ_no(:,:,:,:) = bielec_PxxQ(:,:,:,:)
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!$OMP PARALLEL DEFAULT(NONE) &
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!$OMP PRIVATE(j,k,l,p,pp,d,f) &
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!$OMP SHARED(n_core_inact_act_orb,mo_num,n_act_orb,n_core_inact_orb, &
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!$OMP bielec_PxxQ_no,bielec_PxxQ,list_act,natorbsCI)
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allocate (f(n_act_orb,n_core_inact_act_orb,n_core_inact_act_orb), &
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d(n_act_orb,n_core_inact_act_orb,n_core_inact_act_orb))
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!$OMP DO
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do j=1,mo_num
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bielec_PxxQ_no(:,:,:,j) = bielec_PxxQ(:,:,:,j)
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do l=1,n_core_inact_act_orb
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do k=1,n_core_inact_act_orb
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do p=1,n_act_orb
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@ -149,12 +169,14 @@ BEGIN_PROVIDER [real*8, bielec_PxxQ_no, (mo_num,n_core_inact_act_orb,n_core_inac
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end do
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end do
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end do
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!$OMP END DO NOWAIT
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deallocate (f,d)
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allocate (f(n_act_orb,mo_num,n_core_inact_act_orb), &
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d(n_act_orb,mo_num,n_core_inact_act_orb))
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!$OMP DO
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do k=1,mo_num
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do l=1,n_core_inact_act_orb
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do j=1,mo_num
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@ -177,12 +199,14 @@ BEGIN_PROVIDER [real*8, bielec_PxxQ_no, (mo_num,n_core_inact_act_orb,n_core_inac
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end do
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end do
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end do
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!$OMP END DO NOWAIT
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deallocate(f,d)
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allocate(f(mo_num,n_core_inact_act_orb,n_act_orb), &
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d(mo_num,n_core_inact_act_orb,n_act_orb) )
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!$OMP DO
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do k=1,mo_num
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do p=1,n_act_orb
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do l=1,n_core_inact_act_orb
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@ -205,8 +229,11 @@ BEGIN_PROVIDER [real*8, bielec_PxxQ_no, (mo_num,n_core_inact_act_orb,n_core_inac
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end do
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end do
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end do
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!$OMP END DO NOWAIT
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!$OMP BARRIER
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!$OMP DO
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do l=1,n_core_inact_act_orb
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do p=1,n_act_orb
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do k=1,n_core_inact_act_orb
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@ -229,6 +256,9 @@ BEGIN_PROVIDER [real*8, bielec_PxxQ_no, (mo_num,n_core_inact_act_orb,n_core_inac
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end do
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end do
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end do
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!$OMP END DO NOWAIT
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deallocate(f,d)
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!$OMP END PARALLEL
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END_PROVIDER
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@ -242,12 +272,17 @@ BEGIN_PROVIDER [real*8, bielecCI_no, (n_act_orb,n_act_orb,n_act_orb, mo_num)]
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integer :: i,j,k,l,t,u,p,q,pp
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double precision, allocatable :: f(:,:,:), d(:,:,:)
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bielecCI_no(:,:,:,:) = bielecCI(:,:,:,:)
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!$OMP PARALLEL DEFAULT(NONE) &
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!$OMP PRIVATE(j,k,l,p,pp,d,f) &
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!$OMP SHARED(n_core_inact_act_orb,mo_num,n_act_orb,n_core_inact_orb, &
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!$OMP bielecCI_no,bielecCI,list_act,natorbsCI)
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allocate (f(n_act_orb,n_act_orb,mo_num), &
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d(n_act_orb,n_act_orb,mo_num))
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!$OMP DO
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do l=1,mo_num
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bielecCI_no(:,:,:,l) = bielecCI(:,:,:,l)
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do k=1,n_act_orb
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do j=1,n_act_orb
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do p=1,n_act_orb
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@ -267,110 +302,80 @@ BEGIN_PROVIDER [real*8, bielecCI_no, (n_act_orb,n_act_orb,n_act_orb, mo_num)]
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bielecCI_no(p,j,k,l)=d(pp,j,k)
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end do
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end do
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end do
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end do
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do j=1,n_act_orb
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do k=1,n_act_orb
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do l=1,mo_num
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do j=1,n_act_orb
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do p=1,n_act_orb
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d(p,1,1)=0.D0
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end do
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do p=1,n_act_orb
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do q=1,n_act_orb
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d(p,1,1)+=bielecCI_no(j,q,k,l)*natorbsCI(q,p)
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end do
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end do
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do p=1,n_act_orb
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pp=n_act_orb-p+1
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bielecCI_no(j,p,k,l)=d(pp,1,1)
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f(p,j,k)=bielecCI_no(j,p,k,l)
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end do
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end do
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end do
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end do
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! 3rd quarter
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do j=1,n_act_orb
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call dgemm('T','N',n_act_orb,n_act_orb*n_act_orb,n_act_orb,1.d0, &
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natorbsCI, n_act_orb, &
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f, n_act_orb, &
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0.d0, &
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d, n_act_orb)
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do k=1,n_act_orb
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do l=1,mo_num
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do p=1,n_act_orb
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d(p,1,1)=0.D0
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do p=1,n_act_orb
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pp=n_act_orb-p+1
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do j=1,n_act_orb
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bielecCI_no(j,p,k,l)=d(pp,j,k)
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end do
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do p=1,n_act_orb
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do q=1,n_act_orb
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d(p,1,1)+=bielecCI_no(j,k,q,l)*natorbsCI(q,p)
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end do
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end do
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do p=1,n_act_orb
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pp=n_act_orb-p+1
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bielecCI_no(j,k,p,l)=d(pp,1,1)
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end do
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end do
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end do
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end do
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end do
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end do
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! do l=1,mo_num
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! do k=1,n_act_orb
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! do p=1,n_act_orb
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! do j=1,n_act_orb
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! f(j,p,k)=bielecCI_no(j,p,k,l)
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! end do
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! end do
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! end do
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! call dgemm('T','N',n_act_orb,n_act_orb*n_act_orb,n_act_orb,1.d0, &
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! natorbsCI, n_act_orb, &
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! f, n_act_orb, &
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! 0.d0, &
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! d, n_act_orb)
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! do k=1,n_act_orb
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! do p=1,n_act_orb
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! pp=n_act_orb-p+1
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! do j=1,n_act_orb
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! bielecCI_no(j,p,k,l)=d(j,pp,k)
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! end do
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! end do
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! end do
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!
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! do p=1,n_act_orb
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! do k=1,n_act_orb
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! do j=1,n_act_orb
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! f(j,k,p)=bielecCI_no(j,k,p,l)
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! end do
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! end do
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! end do
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! call dgemm('N','N',n_act_orb*n_act_orb,n_act_orb,n_act_orb,1.d0, &
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! f, n_act_orb*n_act_orb, &
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! natorbsCI, n_act_orb, &
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! 0.d0, &
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! d, n_act_orb*n_act_orb)
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!
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! do p=1,n_act_orb
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! pp=n_act_orb-p+1
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! do k=1,n_act_orb
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! do j=1,n_act_orb
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! bielecCI_no(j,k,p,l)=d(j,k,pp)
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! end do
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! end do
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! end do
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! end do
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!
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do l=1,n_act_orb
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do k=1,n_act_orb
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do j=1,n_act_orb
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do p=1,n_act_orb
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d(p,1,1)=0.D0
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do p=1,n_act_orb
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do k=1,n_act_orb
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do j=1,n_act_orb
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f(j,k,p)=bielecCI_no(j,k,p,l)
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end do
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do p=1,n_act_orb
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do q=1,n_act_orb
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d(p,1,1)+=bielecCI_no(j,k,l,list_act(q))*natorbsCI(q,p)
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end do
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end do
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do p=1,n_act_orb
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pp=n_act_orb-p+1
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bielecCI_no(j,k,l,list_act(p))=d(pp,1,1)
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end do
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end do
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call dgemm('N','N',n_act_orb*n_act_orb,n_act_orb,n_act_orb,1.d0, &
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f, n_act_orb*n_act_orb, &
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natorbsCI, n_act_orb, &
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0.d0, &
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d, n_act_orb*n_act_orb)
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do p=1,n_act_orb
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pp=n_act_orb-p+1
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do k=1,n_act_orb
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do j=1,n_act_orb
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bielecCI_no(j,k,p,l)=d(j,k,pp)
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end do
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end do
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end do
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end do
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!$OMP END DO
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!$OMP DO
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do l=1,n_act_orb
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do p=1,n_act_orb
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do k=1,n_act_orb
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do j=1,n_act_orb
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f(j,k,p)=bielecCI_no(j,k,l,list_act(p))
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end do
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end do
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end do
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call dgemm('N','N',n_act_orb*n_act_orb,n_act_orb,n_act_orb,1.d0, &
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f, n_act_orb*n_act_orb, &
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natorbsCI, n_act_orb, &
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0.d0, &
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d, n_act_orb*n_act_orb)
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do p=1,n_act_orb
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pp=n_act_orb-p+1
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do k=1,n_act_orb
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do j=1,n_act_orb
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bielecCI_no(j,k,l,list_act(p))=d(j,k,pp)
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end do
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end do
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end do
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end do
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!$OMP END DO
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deallocate(d,f)
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!$OMP END PARALLEL
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END_PROVIDER
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