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62ef1526a2
| Author | SHA1 | Date | |
|---|---|---|---|
| 62ef1526a2 | |||
| 721f5a662b | |||
| 1018c686a9 | |||
| 21dc0f5380 | |||
| 0c2bf90cc5 |
@ -1,4 +1,4 @@
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BEGIN_PROVIDER [real*8, bielec_PQxx, (mo_num, mo_num,n_core_inact_orb+n_act_orb,n_core_inact_orb+n_act_orb)]
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BEGIN_PROVIDER [real*8, bielec_PQxx, (mo_num, mo_num,n_core_inact_act_orb,n_core_inact_act_orb)]
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BEGIN_DOC
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! bielec_PQxx : integral (pq|xx) with p,q arbitrary, x core or active
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! indices are unshifted orbital numbers
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@ -7,8 +7,15 @@ BEGIN_PROVIDER [real*8, bielec_PQxx, (mo_num, mo_num,n_core_inact_orb+n_act_orb,
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integer :: i,j,ii,jj,p,q,i3,j3,t3,v3
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real*8 :: mo_two_e_integral
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bielec_PQxx = 0.d0
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bielec_PQxx(:,:,:,:) = 0.d0
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PROVIDE mo_two_e_integrals_in_map
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!$OMP PARALLEL DEFAULT(NONE) &
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!$OMP PRIVATE(i,ii,j,jj,i3,j3) &
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!$OMP SHARED(n_core_inact_orb,list_core_inact,mo_num,bielec_PQxx, &
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!$OMP n_act_orb,mo_integrals_map,list_act)
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!$OMP DO
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do i=1,n_core_inact_orb
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ii=list_core_inact(i)
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do j=i,n_core_inact_orb
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@ -23,9 +30,10 @@ BEGIN_PROVIDER [real*8, bielec_PQxx, (mo_num, mo_num,n_core_inact_orb+n_act_orb,
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bielec_PQxx(:,:,j3,i)=bielec_PQxx(:,:,i,j3)
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end do
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end do
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!$OMP END DO
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! (ij|pq)
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!$OMP DO
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do i=1,n_act_orb
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ii=list_act(i)
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i3=i+n_core_inact_orb
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@ -36,6 +44,9 @@ BEGIN_PROVIDER [real*8, bielec_PQxx, (mo_num, mo_num,n_core_inact_orb+n_act_orb,
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bielec_PQxx(:,:,j3,i3)=bielec_PQxx(:,:,i3,j3)
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end do
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end do
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!$OMP END DO
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!$OMP END PARALLEL
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END_PROVIDER
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@ -51,17 +62,24 @@ BEGIN_PROVIDER [real*8, bielec_PxxQ, (mo_num,n_core_inact_orb+n_act_orb,n_core_i
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double precision, allocatable :: integrals_array(:,:)
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real*8 :: mo_two_e_integral
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allocate(integrals_array(mo_num,mo_num))
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PROVIDE mo_two_e_integrals_in_map
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bielec_PxxQ = 0.d0
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!$OMP PARALLEL DEFAULT(NONE) &
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!$OMP PRIVATE(i,ii,j,jj,i3,j3,integrals_array) &
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!$OMP SHARED(n_core_inact_orb,list_core_inact,mo_num,bielec_PxxQ, &
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!$OMP n_act_orb,mo_integrals_map,list_act)
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allocate(integrals_array(mo_num,mo_num))
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!$OMP DO
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do i=1,n_core_inact_orb
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ii=list_core_inact(i)
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do j=i,n_core_inact_orb
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jj=list_core_inact(j)
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call get_mo_two_e_integrals_ij (ii,jj,mo_num,integrals_array,mo_integrals_map)
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do p=1,mo_num
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call get_mo_two_e_integrals_ij(ii,jj,mo_num,integrals_array,mo_integrals_map)
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do q=1,mo_num
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do p=1,mo_num
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bielec_PxxQ(p,i,j,q)=integrals_array(p,q)
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bielec_PxxQ(p,j,i,q)=integrals_array(q,p)
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end do
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@ -70,33 +88,40 @@ BEGIN_PROVIDER [real*8, bielec_PxxQ, (mo_num,n_core_inact_orb+n_act_orb,n_core_i
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do j=1,n_act_orb
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jj=list_act(j)
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j3=j+n_core_inact_orb
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call get_mo_two_e_integrals_ij (ii,jj,mo_num,integrals_array,mo_integrals_map)
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do p=1,mo_num
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call get_mo_two_e_integrals_ij(ii,jj,mo_num,integrals_array,mo_integrals_map)
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do q=1,mo_num
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do p=1,mo_num
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bielec_PxxQ(p,i,j3,q)=integrals_array(p,q)
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bielec_PxxQ(p,j3,i,q)=integrals_array(q,p)
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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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!$OMP END DO
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! (ip|qj)
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!$OMP DO
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do i=1,n_act_orb
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ii=list_act(i)
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i3=i+n_core_inact_orb
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do j=i,n_act_orb
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jj=list_act(j)
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j3=j+n_core_inact_orb
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call get_mo_two_e_integrals_ij (ii,jj,mo_num,integrals_array,mo_integrals_map)
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do p=1,mo_num
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call get_mo_two_e_integrals_ij(ii,jj,mo_num,integrals_array,mo_integrals_map)
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do q=1,mo_num
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do p=1,mo_num
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bielec_PxxQ(p,i3,j3,q)=integrals_array(p,q)
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bielec_PxxQ(p,j3,i3,q)=integrals_array(q,p)
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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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!$OMP END DO
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deallocate(integrals_array)
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!$OMP END PARALLEL
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END_PROVIDER
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@ -107,24 +132,25 @@ BEGIN_PROVIDER [real*8, bielecCI, (n_act_orb,n_act_orb,n_act_orb, mo_num)]
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END_DOC
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implicit none
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integer :: i,j,k,p,t,u,v
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double precision, allocatable :: integrals_array(:)
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real*8 :: mo_two_e_integral
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double precision, external :: mo_two_e_integral
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PROVIDE mo_two_e_integrals_in_map
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allocate(integrals_array(mo_num))
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do i=1,n_act_orb
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t=list_act(i)
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!$OMP PARALLEL DO DEFAULT(NONE) &
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!$OMP PRIVATE(i,j,k,p,t,u,v) &
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!$OMP SHARED(mo_num,n_act_orb,list_act,bielecCI)
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do p=1,mo_num
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do j=1,n_act_orb
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u=list_act(j)
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do k=1,n_act_orb
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v=list_act(k)
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! (tu|vp)
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call get_mo_two_e_integrals(t,u,v,mo_num,integrals_array,mo_integrals_map)
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do p=1,mo_num
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bielecCI(i,k,j,p)=integrals_array(p)
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do i=1,n_act_orb
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t=list_act(i)
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bielecCI(i,k,j,p) = mo_two_e_integral(t,u,v,p)
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end do
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end do
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end do
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end do
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!$OMP END PARALLEL DO
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END_PROVIDER
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@ -1,180 +1,264 @@
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BEGIN_PROVIDER [real*8, bielec_PQxx_no, (mo_num, mo_num,n_core_inact_orb+n_act_orb,n_core_inact_orb+n_act_orb)]
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BEGIN_PROVIDER [real*8, bielec_PQxx_no, (mo_num, mo_num,n_core_inact_act_orb,n_core_inact_act_orb)]
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BEGIN_DOC
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! integral (pq|xx) in the basis of natural MOs
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! indices are unshifted orbital numbers
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END_DOC
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implicit none
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integer :: i,j,k,l,t,u,p,q,pp
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real*8 :: d(n_act_orb)
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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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do p=1,n_act_orb
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f(p,j,k)=bielec_PQxx_no(list_act(p),j,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,mo_num*n_core_inact_act_orb,n_act_orb,1.d0, &
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natorbsCI, size(natorbsCI,1), &
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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_core_inact_act_orb
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do j=1,mo_num
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do p=1,n_act_orb
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pp=n_act_orb-p+1
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bielec_PQxx_no(list_act(p),j,k,l)=d(pp,j,k)
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end do
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end do
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do j=1,mo_num
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do k=1,n_core_inact_orb+n_act_orb
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do l=1,n_core_inact_orb+n_act_orb
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do p=1,n_act_orb
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d(p)=0.D0
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f(p,j,k)=bielec_PQxx_no(j,list_act(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,mo_num*n_core_inact_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_core_inact_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 q=1,n_act_orb
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d(pp)+=bielec_PQxx_no(list_act(q),j,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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bielec_PQxx_no(list_act(p),j,k,l)=d(p)
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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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! 2nd quarter
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do j=1,mo_num
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do k=1,n_core_inact_orb+n_act_orb
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do l=1,n_core_inact_orb+n_act_orb
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bielec_PQxx_no(j,list_act(p),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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!$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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d(p)=0.D0
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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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do q=1,n_act_orb
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d(pp)+=bielec_PQxx_no(j,list_act(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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bielec_PQxx_no(j,list_act(p),k,l)=d(p)
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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,mo_num
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do k=1,mo_num
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do l=1,n_core_inact_orb+n_act_orb
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do p=1,n_act_orb
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d(p)=0.D0
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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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do q=1,n_act_orb
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d(pp)+=bielec_PQxx_no(j,k,n_core_inact_orb+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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bielec_PQxx_no(j,k,n_core_inact_orb+p,l)=d(p)
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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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! 4th quarter
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do j=1,mo_num
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do k=1,mo_num
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do l=1,n_core_inact_orb+n_act_orb
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do p=1,n_act_orb
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d(p)=0.D0
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f(j,k,p) = bielec_PQxx_no(j,k,n_core_inact_orb+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',mo_num*mo_num,n_act_orb,n_act_orb,1.d0, &
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f, mo_num*mo_num, &
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natorbsCI, n_act_orb, &
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0.d0, &
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d, mo_num*mo_num)
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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 q=1,n_act_orb
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d(pp)+=bielec_PQxx_no(j,k,l,n_core_inact_orb+q)*natorbsCI(q,p)
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do k=1,mo_num
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do j=1,mo_num
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bielec_PQxx_no(j,k,n_core_inact_orb+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 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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bielec_PQxx_no(j,k,l,n_core_inact_orb+p)=d(p)
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do k=1,mo_num
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do j=1,mo_num
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f(j,k,p) = bielec_PQxx_no(j,k,l,n_core_inact_orb+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',mo_num*mo_num,n_act_orb,n_act_orb,1.d0, &
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f, mo_num*mo_num, &
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natorbsCI, n_act_orb, &
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0.d0, &
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d, mo_num*mo_num)
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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,mo_num
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do j=1,mo_num
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bielec_PQxx_no(j,k,l,n_core_inact_orb+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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!$OMP END DO
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||||
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deallocate (f,d)
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!$OMP END PARALLEL
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END_PROVIDER
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BEGIN_PROVIDER [real*8, bielec_PxxQ_no, (mo_num,n_core_inact_orb+n_act_orb,n_core_inact_orb+n_act_orb, mo_num)]
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BEGIN_PROVIDER [real*8, bielec_PxxQ_no, (mo_num,n_core_inact_act_orb,n_core_inact_act_orb, mo_num)]
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BEGIN_DOC
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! integral (px|xq) in the basis of natural MOs
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! indices are unshifted orbital numbers
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END_DOC
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implicit none
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integer :: i,j,k,l,t,u,p,q,pp
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real*8 :: d(n_act_orb)
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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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|
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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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do k=1,n_core_inact_orb+n_act_orb
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do l=1,n_core_inact_orb+n_act_orb
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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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d(p)=0.D0
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f(p,k,l) = bielec_PxxQ_no(list_act(p),k,l,j)
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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_core_inact_act_orb**2,n_act_orb,1.d0, &
|
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natorbsCI, size(natorbsCI,1), &
|
||||
f, n_act_orb, &
|
||||
0.d0, &
|
||||
d, n_act_orb)
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||||
do l=1,n_core_inact_act_orb
|
||||
do k=1,n_core_inact_act_orb
|
||||
do p=1,n_act_orb
|
||||
pp=n_act_orb-p+1
|
||||
do q=1,n_act_orb
|
||||
d(pp)+=bielec_PxxQ_no(list_act(q),k,l,j)*natorbsCI(q,p)
|
||||
end do
|
||||
end do
|
||||
do p=1,n_act_orb
|
||||
bielec_PxxQ_no(list_act(p),k,l,j)=d(p)
|
||||
bielec_PxxQ_no(list_act(p),k,l,j)=d(pp,k,l)
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
! 2nd quarter
|
||||
do j=1,mo_num
|
||||
do k=1,n_core_inact_orb+n_act_orb
|
||||
do l=1,n_core_inact_orb+n_act_orb
|
||||
do p=1,n_act_orb
|
||||
d(p)=0.D0
|
||||
end do
|
||||
do p=1,n_act_orb
|
||||
pp=n_act_orb-p+1
|
||||
do q=1,n_act_orb
|
||||
d(pp)+=bielec_PxxQ_no(j,k,l,list_act(q))*natorbsCI(q,p)
|
||||
end do
|
||||
end do
|
||||
do p=1,n_act_orb
|
||||
bielec_PxxQ_no(j,k,l,list_act(p))=d(p)
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
! 3rd quarter
|
||||
do j=1,mo_num
|
||||
!$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))
|
||||
|
||||
!$OMP DO
|
||||
do k=1,mo_num
|
||||
do l=1,n_core_inact_orb+n_act_orb
|
||||
do p=1,n_act_orb
|
||||
d(p)=0.D0
|
||||
end do
|
||||
do p=1,n_act_orb
|
||||
pp=n_act_orb-p+1
|
||||
do q=1,n_act_orb
|
||||
d(pp)+=bielec_PxxQ_no(j,n_core_inact_orb+q,l,k)*natorbsCI(q,p)
|
||||
end do
|
||||
end do
|
||||
do p=1,n_act_orb
|
||||
bielec_PxxQ_no(j,n_core_inact_orb+p,l,k)=d(p)
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
! 4th quarter
|
||||
do l=1,n_core_inact_act_orb
|
||||
do j=1,mo_num
|
||||
do k=1,mo_num
|
||||
do l=1,n_core_inact_orb+n_act_orb
|
||||
do p=1,n_act_orb
|
||||
d(p)=0.D0
|
||||
f(p,j,l) = bielec_PxxQ_no(j,n_core_inact_orb+p,l,k)
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
call dgemm('T','N',n_act_orb,mo_num*n_core_inact_act_orb,n_act_orb,1.d0, &
|
||||
natorbsCI, size(natorbsCI,1), &
|
||||
f, n_act_orb, &
|
||||
0.d0, &
|
||||
d, n_act_orb)
|
||||
do l=1,n_core_inact_act_orb
|
||||
do j=1,mo_num
|
||||
do p=1,n_act_orb
|
||||
pp=n_act_orb-p+1
|
||||
do q=1,n_act_orb
|
||||
d(pp)+=bielec_PxxQ_no(j,l,n_core_inact_orb+q,k)*natorbsCI(q,p)
|
||||
bielec_PxxQ_no(j,n_core_inact_orb+p,l,k)=d(pp,j,l)
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
!$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) )
|
||||
|
||||
!$OMP DO
|
||||
do k=1,mo_num
|
||||
do p=1,n_act_orb
|
||||
bielec_PxxQ_no(j,l,n_core_inact_orb+p,k)=d(p)
|
||||
do l=1,n_core_inact_act_orb
|
||||
do j=1,mo_num
|
||||
f(j,l,p) = bielec_PxxQ_no(j,l,n_core_inact_orb+p,k)
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
call dgemm('N','N',mo_num*n_core_inact_act_orb,n_act_orb,n_act_orb,1.d0, &
|
||||
f, mo_num*n_core_inact_act_orb, &
|
||||
natorbsCI, size(natorbsCI,1), &
|
||||
0.d0, &
|
||||
d, mo_num*n_core_inact_act_orb)
|
||||
do p=1,n_act_orb
|
||||
pp=n_act_orb-p+1
|
||||
do l=1,n_core_inact_act_orb
|
||||
do j=1,mo_num
|
||||
bielec_PxxQ_no(j,l,n_core_inact_orb+p,k)=d(j,l,pp)
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
!$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
|
||||
do j=1,mo_num
|
||||
f(j,k,p) = bielec_PxxQ_no(j,k,l,n_core_inact_orb+p)
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
call dgemm('N','N',mo_num*n_core_inact_act_orb,n_act_orb,n_act_orb,1.d0, &
|
||||
f, mo_num*n_core_inact_act_orb, &
|
||||
natorbsCI, size(natorbsCI,1), &
|
||||
0.d0, &
|
||||
d, mo_num*n_core_inact_act_orb)
|
||||
do p=1,n_act_orb
|
||||
pp=n_act_orb-p+1
|
||||
do k=1,n_core_inact_act_orb
|
||||
do j=1,mo_num
|
||||
bielec_PxxQ_no(j,k,l,n_core_inact_orb+p)=d(j,k,pp)
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
!$OMP END DO NOWAIT
|
||||
deallocate(f,d)
|
||||
!$OMP END PARALLEL
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
@ -186,85 +270,112 @@ BEGIN_PROVIDER [real*8, bielecCI_no, (n_act_orb,n_act_orb,n_act_orb, mo_num)]
|
||||
END_DOC
|
||||
implicit none
|
||||
integer :: i,j,k,l,t,u,p,q,pp
|
||||
real*8 :: d(n_act_orb)
|
||||
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
|
||||
f(p,j,k)=bielecCI_no(p,j,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, size(natorbsCI,1), &
|
||||
f, n_act_orb, &
|
||||
0.d0, &
|
||||
d, n_act_orb)
|
||||
do k=1,n_act_orb
|
||||
do j=1,n_act_orb
|
||||
do p=1,n_act_orb
|
||||
pp=n_act_orb-p+1
|
||||
bielecCI_no(p,j,k,l)=d(pp,j,k)
|
||||
end do
|
||||
end do
|
||||
|
||||
do j=1,n_act_orb
|
||||
do k=1,n_act_orb
|
||||
do l=1,mo_num
|
||||
do p=1,n_act_orb
|
||||
d(p)=0.D0
|
||||
f(p,j,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 q=1,n_act_orb
|
||||
d(pp)+=bielecCI_no(q,j,k,l)*natorbsCI(q,p)
|
||||
end do
|
||||
end do
|
||||
do p=1,n_act_orb
|
||||
bielecCI_no(p,j,k,l)=d(p)
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
! 2nd quarter
|
||||
do j=1,n_act_orb
|
||||
do k=1,n_act_orb
|
||||
do l=1,mo_num
|
||||
do p=1,n_act_orb
|
||||
d(p)=0.D0
|
||||
bielecCI_no(j,p,k,l)=d(pp,j,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 q=1,n_act_orb
|
||||
d(pp)+=bielecCI_no(j,q,k,l)*natorbsCI(q,p)
|
||||
end do
|
||||
end do
|
||||
do p=1,n_act_orb
|
||||
bielecCI_no(j,p,k,l)=d(p)
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
! 3rd quarter
|
||||
do j=1,n_act_orb
|
||||
do k=1,n_act_orb
|
||||
do l=1,mo_num
|
||||
do p=1,n_act_orb
|
||||
d(p)=0.D0
|
||||
end do
|
||||
do p=1,n_act_orb
|
||||
pp=n_act_orb-p+1
|
||||
do q=1,n_act_orb
|
||||
d(pp)+=bielecCI_no(j,k,q,l)*natorbsCI(q,p)
|
||||
end do
|
||||
end do
|
||||
do p=1,n_act_orb
|
||||
bielecCI_no(j,k,p,l)=d(p)
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
! 4th quarter
|
||||
do j=1,n_act_orb
|
||||
do k=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
|
||||
|
||||
!$OMP DO
|
||||
do l=1,n_act_orb
|
||||
do p=1,n_act_orb
|
||||
d(p)=0.D0
|
||||
do k=1,n_act_orb
|
||||
do j=1,n_act_orb
|
||||
f(j,k,p)=bielecCI_no(j,k,l,list_act(p))
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
call dgemm('N','N',n_act_orb*n_act_orb,n_act_orb,n_act_orb,1.d0, &
|
||||
f, n_act_orb*n_act_orb, &
|
||||
natorbsCI, n_act_orb, &
|
||||
0.d0, &
|
||||
d, n_act_orb*n_act_orb)
|
||||
|
||||
do p=1,n_act_orb
|
||||
pp=n_act_orb-p+1
|
||||
do q=1,n_act_orb
|
||||
d(pp)+=bielecCI_no(j,k,l,list_act(q))*natorbsCI(q,p)
|
||||
end do
|
||||
end do
|
||||
do p=1,n_act_orb
|
||||
bielecCI_no(j,k,l,list_act(p))=d(p)
|
||||
do k=1,n_act_orb
|
||||
do j=1,n_act_orb
|
||||
bielecCI_no(j,k,l,list_act(p))=d(j,k,pp)
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
!$OMP END DO
|
||||
|
||||
deallocate(d,f)
|
||||
!$OMP END PARALLEL
|
||||
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
Loading…
Reference in New Issue
Block a user