BEGIN_PROVIDER [real*8, gradvec_tc_r, (0:3,nMonoEx)] &BEGIN_PROVIDER [real*8, gradvec_tc_l, (0:3,nMonoEx)] implicit none integer :: ii,tt,aa,indx integer :: i,t,a,fff double precision :: res_l(0:3), res_r(0:3) gradvec_tc_l = 0.d0 gradvec_tc_r = 0.d0 do i=1,n_core_inact_orb ii=list_core_inact(i) do t=1,n_act_orb tt=list_act(t) indx = mat_idx_c_a(i,t) call gradvec_tc_it(ii,tt,res_l,res_r) do fff = 0,3 gradvec_tc_l(fff,indx)=res_l(fff) gradvec_tc_r(fff,indx)=res_r(fff) enddo end do end do do i=1,n_core_inact_orb ii=list_core_inact(i) do a=1,n_virt_orb indx = mat_idx_c_v(i,a) aa=list_virt(a) call gradvec_tc_ia(ii,aa,res_l) call gradvec_tc_ia(aa,ii,res_r) do fff = 0,3 gradvec_tc_l(fff,indx)=res_l(fff) gradvec_tc_r(fff,indx)=res_r(fff) enddo end do end do do t=1,n_act_orb do a=1,n_virt_orb indx = mat_idx_a_v(i,a) ! gradvec_tc_l(indx)=gradvec_ta(t,a) end do end do END_PROVIDER subroutine gradvec_tc_ia(i,a,res) implicit none BEGIN_DOC ! doubly occupied --> virtual TC gradient ! ! Corresponds to END_DOC integer, intent(in) :: i,a double precision, intent(out) :: res(0:3) res = 0.d0 res(1) = -2 * mo_bi_ortho_tc_one_e(i,a) end subroutine gradvec_tc_it(i,t,res_l, res_r) implicit none BEGIN_DOC ! doubly occupied --> active TC gradient ! ! Corresponds to res_r = ! ! res_l = END_DOC integer, intent(in) :: i,t double precision, intent(out) :: res_l(0:3),res_r(0:3) integer :: rr,r,ss,s,m double precision :: dm res_r = 0.d0 do m = 1, mo_num res_r(1) += mo_bi_ortho_tc_one_e(i,m) * tc_transition_matrix_mo(t,m,1,1) & -mo_bi_ortho_tc_one_e(m,t) * tc_transition_matrix_mo(m,i,1,1) enddo res_l = 0.d0 do m = 1, mo_num res_l(1) += mo_bi_ortho_tc_one_e(t,m) * tc_transition_matrix_mo(i,m,1,1) & -mo_bi_ortho_tc_one_e(m,i) * tc_transition_matrix_mo(m,t,1,1) enddo end