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all the one-body gradients are correct for TC-CASSCF
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@ -1,11 +1,29 @@
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BEGIN_PROVIDER [real*8, gradvec_tc_r, (0:3,nMonoEx)]
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&BEGIN_PROVIDER [real*8, gradvec_tc_l, (0:3,nMonoEx)]
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BEGIN_DOC
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! gradvec_tc_r(0:3,i) = <Chi_0| H E_q^p(i) |Phi_0>
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!
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! gradvec_tc_l(0:3,i) = <Chi_0| E_p^q(i) H |Phi_0>
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!
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! where the indices "i" corresponds to E_q^p(i)
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!
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! i = mat_idx_c_a(q,p)
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!
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! and gradvec_tc_r/l(0) = full matrix element
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!
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! gradvec_tc_r/l(1) = one-body part
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! gradvec_tc_r/l(2) = two-body part
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! gradvec_tc_r/l(3) = three-body part
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END_DOC
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implicit none
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integer :: ii,tt,aa,indx
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integer :: i,t,a,fff
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double precision :: res_l(0:3), res_r(0:3)
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gradvec_tc_l = 0.d0
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gradvec_tc_r = 0.d0
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! computing the core/inactive --> virtual orbitals gradients
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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 t=1,n_act_orb
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@ -33,9 +51,15 @@
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end do
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do t=1,n_act_orb
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tt=list_act(t)
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do a=1,n_virt_orb
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indx = mat_idx_a_v(i,a)
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! gradvec_tc_l(indx)=gradvec_ta(t,a)
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aa=list_virt(a)
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indx = mat_idx_a_v(t,a)
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call gradvec_tc_ta(tt,aa,res_l, res_r)
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do fff = 0,3
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gradvec_tc_l(fff,indx)=res_l(fff)
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gradvec_tc_r(fff,indx)=res_r(fff)
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enddo
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end do
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end do
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END_PROVIDER
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@ -65,7 +89,7 @@ subroutine gradvec_tc_it(i,t,res_l, res_r)
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!
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! Corresponds to res_r = <X0|H E_i^t|Phi_0>
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!
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! res_l = <X0|E_i^t H |Phi_0>
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! res_l = <X0|E_t^i H |Phi_0>
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END_DOC
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integer, intent(in) :: i,t
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double precision, intent(out) :: res_l(0:3),res_r(0:3)
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@ -83,3 +107,32 @@ subroutine gradvec_tc_it(i,t,res_l, res_r)
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enddo
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end
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subroutine gradvec_tc_ta(t,a,res_l, res_r)
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implicit none
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BEGIN_DOC
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! active --> virtual TC gradient
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!
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! Corresponds to res_r = <X0|H E_t^a|Phi_0>
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!
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! res_l = <X0|E_a^t H |Phi_0>
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END_DOC
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integer, intent(in) :: t,a
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double precision, intent(out) :: res_l(0:3),res_r(0:3)
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integer :: rr,r,m
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double precision :: dm
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res_r = 0.d0
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res_l = 0.d0
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! do rr = 1, n_act_orb
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! r = list_act(rr)
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! res_l(1) += mo_bi_ortho_tc_one_e(a,r) * tc_transition_matrix_mo(t,r,1,1)
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! res_r(1) += -mo_bi_ortho_tc_one_e(r,a) * tc_transition_matrix_mo(r,t,1,1)
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! enddo
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do m = 1, mo_num
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res_r(1) += mo_bi_ortho_tc_one_e(t,m) * tc_transition_matrix_mo(a,m,1,1) &
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-mo_bi_ortho_tc_one_e(m,a) * tc_transition_matrix_mo(m,t,1,1)
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res_l(1) += mo_bi_ortho_tc_one_e(a,m) * tc_transition_matrix_mo(t,m,1,1) &
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-mo_bi_ortho_tc_one_e(m,t) * tc_transition_matrix_mo(m,a,1,1)
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enddo
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end
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@ -38,15 +38,19 @@
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enddo
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enddo
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enddo
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! do indx=1,nMonoEx
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! ihole=excit(1,indx)
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! ipart=excit(2,indx)
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! call calc_grad_elem_h_tc(ihole,ipart,res_l, res_r)
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! do ll = 0, 3
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! gradvec_detail_left_old (ll,indx)=res_l(ll)
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! gradvec_detail_right_old(ll,indx)=res_r(ll)
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! enddo
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! end do
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do tt = 1, n_act_orb
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ihole = list_act(tt)
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do aa = 1, n_virt_orb
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ipart = list_virt(aa)
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indx = mat_idx_a_v(tt,aa)
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call calc_grad_elem_h_tc(ihole,ipart,res_l, res_r)
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do ll = 0, 3
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gradvec_detail_left_old (ll,indx)=res_l(ll)
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gradvec_detail_right_old(ll,indx)=res_r(ll)
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enddo
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enddo
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enddo
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real*8 :: norm_grad_left, norm_grad_right
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norm_grad_left=0.d0
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