BEGIN_PROVIDER [real*8, bielec_PQxx, (mo_num, mo_num,n_core_orb+n_act_orb,n_core_orb+n_act_orb)] BEGIN_DOC ! bielec_PQxx : integral (pq|xx) with p,q arbitrary, x core or active ! indices are unshifted orbital numbers END_DOC implicit none integer :: i,j,ii,jj,p,q,i3,j3,t3,v3 double precision, allocatable :: integrals_array(:,:) real*8 :: mo_two_e_integral allocate(integrals_array(mo_num,mo_num)) bielec_PQxx = 0.d0 do i=1,n_core_orb ii=list_core(i) do j=i,n_core_orb jj=list_core(j) call get_mo_two_e_integrals_i1j1(ii,jj,mo_num,integrals_array,mo_integrals_map) do p=1,mo_num do q=1,mo_num bielec_PQxx(p,q,i,j)=integrals_array(p,q) bielec_PQxx(p,q,j,i)=integrals_array(p,q) end do end do end do do j=1,n_act_orb jj=list_act(j) j3=j+n_core_orb call get_mo_two_e_integrals_i1j1(ii,jj,mo_num,integrals_array,mo_integrals_map) do p=1,mo_num do q=1,mo_num bielec_PQxx(p,q,i,j3)=integrals_array(p,q) bielec_PQxx(p,q,j3,i)=integrals_array(p,q) end do end do end do end do ! (ij|pq) do i=1,n_act_orb ii=list_act(i) i3=i+n_core_orb do j=i,n_act_orb jj=list_act(j) j3=j+n_core_orb call get_mo_two_e_integrals_i1j1(ii,jj,mo_num,integrals_array,mo_integrals_map) do p=1,mo_num do q=1,mo_num bielec_PQxx(p,q,i3,j3)=integrals_array(p,q) bielec_PQxx(p,q,j3,i3)=integrals_array(p,q) end do end do end do end do write(6,*) ' provided integrals (PQ|xx) ' END_PROVIDER BEGIN_PROVIDER [real*8, bielec_PxxQ, (mo_num,n_core_orb+n_act_orb,n_core_orb+n_act_orb, mo_num)] BEGIN_DOC ! bielec_PxxQ : integral (px|xq) with p,q arbitrary, x core or active ! indices are unshifted orbital numbers END_DOC implicit none integer :: i,j,ii,jj,p,q,i3,j3,t3,v3 double precision, allocatable :: integrals_array(:,:) real*8 :: mo_two_e_integral allocate(integrals_array(mo_num,mo_num)) bielec_PxxQ = 0.d0 do i=1,n_core_orb ii=list_core(i) do j=i,n_core_orb jj=list_core(j) call get_mo_two_e_integrals_ij (ii,jj,mo_num,integrals_array,mo_integrals_map) do p=1,mo_num do q=1,mo_num bielec_PxxQ(p,i,j,q)=integrals_array(p,q) bielec_PxxQ(p,j,i,q)=integrals_array(q,p) end do end do end do do j=1,n_act_orb jj=list_act(j) j3=j+n_core_orb call get_mo_two_e_integrals_ij (ii,jj,mo_num,integrals_array,mo_integrals_map) do p=1,mo_num do q=1,mo_num bielec_PxxQ(p,i,j3,q)=integrals_array(p,q) bielec_PxxQ(p,j3,i,q)=integrals_array(q,p) end do end do end do end do ! (ip|qj) do i=1,n_act_orb ii=list_act(i) i3=i+n_core_orb do j=i,n_act_orb jj=list_act(j) j3=j+n_core_orb call get_mo_two_e_integrals_ij (ii,jj,mo_num,integrals_array,mo_integrals_map) do p=1,mo_num do q=1,mo_num bielec_PxxQ(p,i3,j3,q)=integrals_array(p,q) bielec_PxxQ(p,j3,i3,q)=integrals_array(q,p) end do end do end do end do write(6,*) ' provided integrals (Px|xQ) ' END_PROVIDER BEGIN_PROVIDER [real*8, bielecCI, (n_act_orb,n_act_orb,n_act_orb, mo_num)] BEGIN_DOC ! bielecCI : integrals (tu|vp) with p arbitrary, tuv active ! index p runs over the whole basis, t,u,v only over the active orbitals END_DOC implicit none integer :: i,j,k,p,t,u,v double precision, allocatable :: integrals_array(:) real*8 :: mo_two_e_integral allocate(integrals_array(mo_num)) do i=1,n_act_orb t=list_act(i) do j=1,n_act_orb u=list_act(j) do k=1,n_act_orb v=list_act(k) ! (tu|vp) call get_mo_two_e_integrals(t,u,v,mo_num,integrals_array,mo_integrals_map) do p=1,mo_num bielecCI(i,k,j,p)=integrals_array(p) end do end do end do end do write(6,*) ' provided integrals (tu|xP) ' END_PROVIDER