156 lines
4.2 KiB
Fortran
156 lines
4.2 KiB
Fortran
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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END_DOC
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implicit none
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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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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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!$OMP DO
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do i=1,n_core_inact_orb
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ii=list_core_inact(i)
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do j=i,n_core_inact_orb
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jj=list_core_inact(j)
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call get_mo_two_e_integrals_i1j1(ii,jj,mo_num,bielec_PQxx(1,1,i,j),mo_integrals_map)
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bielec_PQxx(:,:,j,i)=bielec_PQxx(:,:,i,j)
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end do
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do j=1,n_act_orb
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jj=list_act(j)
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j3=j+n_core_inact_orb
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call get_mo_two_e_integrals_i1j1(ii,jj,mo_num,bielec_PQxx(1,1,i,j3),mo_integrals_map)
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bielec_PQxx(:,:,j3,i)=bielec_PQxx(:,:,i,j3)
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end do
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end do
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!$OMP END DO
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!$OMP DO
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do i=1,n_act_orb
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ii=list_act(i)
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i3=i+n_core_inact_orb
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do j=i,n_act_orb
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jj=list_act(j)
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j3=j+n_core_inact_orb
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call get_mo_two_e_integrals_i1j1(ii,jj,mo_num,bielec_PQxx(1,1,i3,j3),mo_integrals_map)
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bielec_PQxx(:,:,j3,i3)=bielec_PQxx(:,:,i3,j3)
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end do
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end do
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!$OMP END DO
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!$OMP END PARALLEL
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END_PROVIDER
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BEGIN_PROVIDER [real*8, bielec_PxxQ, (mo_num,n_core_inact_act_orb,n_core_inact_act_orb, mo_num)]
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BEGIN_DOC
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! bielec_PxxQ : integral (px|xq) with p,q arbitrary, x core or active
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! indices are unshifted orbital numbers
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END_DOC
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implicit none
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integer :: i,j,ii,jj,p,q,i3,j3,t3,v3
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double precision, allocatable :: integrals_array(:,:)
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real*8 :: mo_two_e_integral
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PROVIDE mo_two_e_integrals_in_map
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bielec_PxxQ = 0.d0
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!$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 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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end do
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end do
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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 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 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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BEGIN_PROVIDER [real*8, bielecCI, (n_act_orb,n_act_orb,n_act_orb, mo_num)]
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BEGIN_DOC
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! bielecCI : integrals (tu|vp) with p arbitrary, tuv active
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! index p runs over the whole basis, t,u,v only over the active orbitals
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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, external :: mo_two_e_integral
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PROVIDE mo_two_e_integrals_in_map
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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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!$OMP SHARED(mo_num,n_act_orb,list_act,bielecCI)
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do p=1,mo_num
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do j=1,n_act_orb
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u=list_act(j)
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do k=1,n_act_orb
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v=list_act(k)
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do i=1,n_act_orb
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t=list_act(i)
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bielecCI(i,k,j,p) = mo_two_e_integral(t,u,v,p)
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end do
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end do
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end do
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end do
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!$OMP END PARALLEL DO
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END_PROVIDER
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