BEGIN_PROVIDER [ double precision, c_spin_fock_matrix_mo_oo, (spin_occ_num,spin_occ_num) ] implicit none BEGIN_DOC ! Curly F in Occupied-Occupied block END_DOC integer :: i,j,m,n integer :: a,b,e,f do m=1,spin_occ_num do i=1,spin_occ_num if (m /= i) then c_spin_fock_matrix_mo_oo(m,i) = spin_fock_matrix_mo_oo(m,i) else c_spin_fock_matrix_mo_oo(m,i) = 0.d0 endif do e=1,spin_vir_num c_spin_fock_matrix_mo_oo(m,i) = c_spin_fock_matrix_mo_oo(m,i) + 0.5d0*t1_cc(i,e)*spin_fock_matrix_mo_ov(m,e) end do do e=1,spin_vir_num do n=1,spin_occ_num c_spin_fock_matrix_mo_oo(m,i) = c_spin_fock_matrix_mo_oo(m,i) + t1_cc(n,e)*OOOV(m,n,i,e) end do end do do e=1,spin_vir_num do n=1,spin_occ_num do f=1,spin_vir_num c_spin_fock_matrix_mo_oo(m,i) = c_spin_fock_matrix_mo_oo(m,i) + 0.5d0*taus(i,n,e,f)*OOVV(m,n,e,f) end do end do end do end do end do END_PROVIDER BEGIN_PROVIDER [ double precision, c_spin_fock_matrix_mo_oo_transp, (spin_occ_num,spin_occ_num) ] implicit none BEGIN_DOC ! Transpose of c_spin_fock_matrix_mo_oo END_DOC integer :: i,j do i=1,spin_occ_num do j=1,spin_occ_num c_spin_fock_matrix_mo_oo_transp(j,i) = c_spin_fock_matrix_mo_oo(i,j) enddo enddo END_PROVIDER BEGIN_PROVIDER [ double precision, c_spin_fock_matrix_mo_ov, (spin_occ_num,spin_vir_num) ] implicit none BEGIN_DOC ! Curly F in Occupied-Virtual block END_DOC integer :: i,j,m,n integer :: a,b,e,f c_spin_fock_matrix_mo_ov(:,:) = spin_fock_matrix_mo_ov(:,:) do m=1,spin_occ_num do e=1,spin_vir_num do n=1,spin_occ_num do f=1,spin_vir_num c_spin_fock_matrix_mo_ov(m,e) = c_spin_fock_matrix_mo_ov(m,e) + t1_cc(n,f)*OOVV(m,n,e,f) end do end do end do end do END_PROVIDER BEGIN_PROVIDER [ double precision, c_spin_fock_matrix_mo_vv, (spin_vir_num,spin_vir_num) ] implicit none BEGIN_DOC ! Curly F in Occupied-Virtual block END_DOC integer :: i,j,m,n integer :: a,b,e,f do a=1,spin_vir_num do e=1,spin_vir_num if (a /= e) then c_spin_fock_matrix_mo_vv(a,e) = spin_fock_matrix_mo_vv(a,e) else c_spin_fock_matrix_mo_vv(a,e) = 0.d0 endif do m=1,spin_occ_num c_spin_fock_matrix_mo_vv(a,e) = c_spin_fock_matrix_mo_vv(a,e) - 0.5d0*t1_cc(m,a)*spin_fock_matrix_mo_ov(m,e) end do do m=1,spin_occ_num do f=1,spin_vir_num c_spin_fock_matrix_mo_vv(a,e) = c_spin_fock_matrix_mo_vv(a,e) + t1_cc(m,f)*OVVV(m,a,f,e) end do end do do m=1,spin_occ_num do n=1,spin_occ_num do f=1,spin_vir_num c_spin_fock_matrix_mo_vv(a,e) = c_spin_fock_matrix_mo_vv(a,e) - 0.5d0*taus(m,n,a,f)*OOVV(m,n,e,f) end do end do end do end do end do END_PROVIDER