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https://github.com/QuantumPackage/qp2.git
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264 lines
8.6 KiB
Fortran
264 lines
8.6 KiB
Fortran
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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tt=list_act(t)
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indx = mat_idx_c_a(i,t)
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call gradvec_tc_it(ii,tt,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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do i=1,n_core_inact_orb
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ii=list_core_inact(i)
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do a=1,n_virt_orb
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indx = mat_idx_c_v(i,a)
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aa=list_virt(a)
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call gradvec_tc_ia(ii,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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! print*,'DM grad'
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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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aa=list_virt(a)
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indx = mat_idx_a_v(t,a)
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! print*,indx,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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subroutine gradvec_tc_ia(i,a,res_l, res_r)
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implicit none
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BEGIN_DOC
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! doubly occupied --> virtual TC gradient
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!
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! Corresponds to res_r = <X0|H E_i^a|Phi_0>,
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!
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! res_l = <X0|E_a^i H|Phi_0>
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END_DOC
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integer, intent(in) :: i,a
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double precision, intent(out) :: res_l(0:3), res_r(0:3)
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res_l = 0.d0
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res_r = 0.d0
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res_l(1) = -2 * mo_bi_ortho_tc_one_e(a,i)
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res_r(1) = -2 * mo_bi_ortho_tc_one_e(i,a)
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integer :: j,t,r,jj,tt,rr
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do jj = 1, n_core_inact_orb
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j = list_core_inact(jj)
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res_r(2) += -2.d0 * ( 2.d0 * mo_bi_ortho_tc_two_e(j,i,j,a) - mo_bi_ortho_tc_two_e(i,j,j,a))
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res_l(2) -= -2.d0 * ( 2.d0 * mo_bi_ortho_tc_two_e(j,a,j,i) - mo_bi_ortho_tc_two_e(j,a,i,j))
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enddo
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do tt = 1, n_act_orb
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t = list_act(tt)
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do rr = 1, n_act_orb
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r = list_act(rr)
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res_r(2) += -0.5d0 * ( &
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tc_transition_matrix_mo(r,t,1,1) *(2.d0 * mo_bi_ortho_tc_two_e(r,i,t,a) - mo_bi_ortho_tc_two_e(i,r,t,a)) &
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+tc_transition_matrix_mo(t,r,1,1) *(2.d0 * mo_bi_ortho_tc_two_e(t,i,r,a) - mo_bi_ortho_tc_two_e(i,t,r,a)) &
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)
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res_l(2) -= -0.5d0 * ( &
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tc_transition_matrix_mo(t,r,1,1) *(2.d0 * mo_bi_ortho_tc_two_e(t,a,r,i) - mo_bi_ortho_tc_two_e(t,a,i,r)) &
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+tc_transition_matrix_mo(r,t,1,1) *(2.d0 * mo_bi_ortho_tc_two_e(r,a,t,i) - mo_bi_ortho_tc_two_e(r,a,i,t)) &
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)
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enddo
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enddo
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res_r(0) = res_r(1) + res_r(2) + res_r(3)
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res_l(0) = res_l(1) + res_l(2) + res_l(3)
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end
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subroutine gradvec_tc_it(i,t,res_l, res_r)
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implicit none
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BEGIN_DOC
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! doubly occupied --> active TC gradient
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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_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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integer :: rr,r,j,jj,u,uu,v,vv
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res_r = 0.d0
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res_l = 0.d0
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res_r(1) += -2.d0 * mo_bi_ortho_tc_one_e(i,t)
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res_l(1) -= -2.D0 * mo_bi_ortho_tc_one_e(t,i)
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do rr = 1, n_act_orb
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r = list_act(rr)
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res_r(1) += mo_bi_ortho_tc_one_e(i,r) * tc_transition_matrix_mo(t,r,1,1)
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res_l(1) -= mo_bi_ortho_tc_one_e(r,i) * tc_transition_matrix_mo(r,t,1,1)
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enddo
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do jj = 1, n_core_inact_orb
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j = list_core_inact(jj)
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res_r(2) += -2.d0 * (2d0 * mo_bi_ortho_tc_two_e(i,j,t,j) - mo_bi_ortho_tc_two_e(j,i,t,j))
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res_l(2) -= -2.d0 * (2d0 * mo_bi_ortho_tc_two_e(t,j,i,j) - mo_bi_ortho_tc_two_e(t,j,j,i))
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do rr = 1, n_act_orb
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r = list_act(rr)
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res_r(2) += tc_transition_matrix_mo(t,r,1,1) * (2.d0 * mo_bi_ortho_tc_two_e(i,j,r,j) - mo_bi_ortho_tc_two_e(i,j,j,r))
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res_l(2) -= tc_transition_matrix_mo(r,t,1,1) * (2.d0 * mo_bi_ortho_tc_two_e(r,j,i,j) - mo_bi_ortho_tc_two_e(j,r,j,i))
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enddo
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enddo
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do rr = 1, n_act_orb
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r = list_act(rr)
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do uu = 1, n_act_orb
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u = list_act(uu)
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res_r(2) += -0.5d0 * ( &
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tc_transition_matrix_mo(u,r,1,1) * (2.d0 * mo_bi_ortho_tc_two_e(u,i,r,t) - mo_bi_ortho_tc_two_e(u,i,t,r)) &
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+ tc_transition_matrix_mo(r,u,1,1) * (2.d0 * mo_bi_ortho_tc_two_e(i,r,t,u) - mo_bi_ortho_tc_two_e(i,r,u,t)) &
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)
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res_l(2) -= -0.5d0 * ( &
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tc_transition_matrix_mo(r,u,1,1) * (2.d0 * mo_bi_ortho_tc_two_e(r,t,u,i) - mo_bi_ortho_tc_two_e(t,r,u,i)) &
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+ tc_transition_matrix_mo(u,r,1,1) * (2.d0 * mo_bi_ortho_tc_two_e(t,u,i,r) - mo_bi_ortho_tc_two_e(u,t,i,r)) &
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)
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do vv = 1, n_act_orb
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v = list_act(vv)
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res_r(2) += 0.5d0 * ( &
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mo_bi_ortho_tc_two_e(i,r,v,u) * tc_two_rdm(t,r,v,u) + mo_bi_ortho_tc_two_e(r,i,v,u) * tc_two_rdm(r,t,v,u) )
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res_l(2) -= 0.5d0 * ( &
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mo_bi_ortho_tc_two_e(v,u,i,r) * tc_two_rdm(v,u,t,r) + mo_bi_ortho_tc_two_e(v,u,r,i) * tc_two_rdm(v,u,r,t) )
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enddo
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enddo
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enddo
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res_r(0) = res_r(1) + res_r(2) + res_r(3)
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res_l(0) = res_l(1) + res_l(2) + res_l(3)
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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,j,jj,u,uu,v,vv
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double precision :: res_r_inact_test, res_r_act_test
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double precision :: res_l_inact_test, res_l_act_test
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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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res_r_inact_test = 0.d0
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res_l_inact_test = 0.d0
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do jj = 1, n_core_inact_orb
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j = list_core_inact(jj)
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do rr = 1, n_act_orb
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r = list_act(rr)
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res_r_inact_test += -tc_transition_matrix_mo(r,t,1,1) * &
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(2.d0 * mo_bi_ortho_tc_two_e(r,j,a,j) - mo_bi_ortho_tc_two_e(r,j,j,a))
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res_l_inact_test -= -tc_transition_matrix_mo(t,r,1,1) * &
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(2.d0 * mo_bi_ortho_tc_two_e(a,j,r,j) - mo_bi_ortho_tc_two_e(j,a,r,j))
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enddo
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enddo
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res_r_act_test = 0.d0
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res_l_act_test = 0.d0
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do rr = 1, n_act_orb
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r = list_act(rr)
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do vv = 1, n_act_orb
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v = list_act(vv)
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do uu = 1, n_act_orb
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u = list_act(uu)
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res_r_act_test += - (mo_bi_ortho_tc_two_e(v,r,u,a) * tc_two_rdm(r,v,t,u) &
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+mo_bi_ortho_tc_two_e(v,r,a,u) * tc_two_rdm(r,v,u,t))
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res_l_act_test -= - (mo_bi_ortho_tc_two_e(u,a,v,r) * tc_two_rdm(t,u,r,v) &
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+mo_bi_ortho_tc_two_e(a,u,v,r) * tc_two_rdm(u,t,r,v))
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enddo
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enddo
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enddo
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res_r_act_test *= 0.5d0
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res_l_act_test *= 0.5d0
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res_r(2) = res_r_inact_test + res_r_act_test
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res_l(2) = res_l_inact_test + res_l_act_test
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integer :: m,x,y
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double precision :: res_r_inact, res_r_act
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if(.False.)then
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! test quantities
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res_r_inact = 0.d0
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res_r_act = 0.d0
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do m = 1, mo_num
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do x = 1, mo_num
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do jj = 1, n_core_inact_orb
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j = list_core_inact(jj)
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res_r_inact += 0.5d0 * mo_bi_ortho_tc_two_e(t,j,m,x) * tc_two_rdm(a,j,m,x) &
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-0.5d0 * mo_bi_ortho_tc_two_e(m,j,a,x) * tc_two_rdm(m,j,t,x) &
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+0.5d0 * mo_bi_ortho_tc_two_e(j,t,m,x) * tc_two_rdm(j,a,m,x) &
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-0.5d0 * mo_bi_ortho_tc_two_e(x,j,m,a) * tc_two_rdm(x,j,m,t)
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enddo
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do rr = 1, n_act_orb
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r = list_act(rr)
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res_r_act += 0.5d0 * mo_bi_ortho_tc_two_e(t,r,m,x) * tc_two_rdm(a,r,m,x) &
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-0.5d0 * mo_bi_ortho_tc_two_e(m,r,a,x) * tc_two_rdm(m,r,t,x) &
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+0.5d0 * mo_bi_ortho_tc_two_e(r,t,m,x) * tc_two_rdm(r,a,m,x) &
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-0.5d0 * mo_bi_ortho_tc_two_e(x,r,m,a) * tc_two_rdm(x,r,m,t)
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enddo
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enddo
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enddo
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if(dabs(res_r_inact).gt.1.d-12)then
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if(dabs(res_r_inact_test - res_r_inact).gt.1.d-10)then
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print*,'inact'
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print*,'t,a',t,a
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print*,res_r_inact_test , res_r_inact, dabs(res_r_inact_test - res_r_inact)
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endif
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endif
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if(dabs(res_r_act).gt.1.d-12)then
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if(dabs(res_r_act_test - res_r_act).gt.1.d-10)then
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print*,'act'
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print*,'t,a',t,a
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print*,res_r_act_test , res_r_act, dabs(res_r_act_test - res_r_act)
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endif
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endif
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endif
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res_r(0) = res_r(1) + res_r(2) + res_r(3)
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res_l(0) = res_l(1) + res_l(2) + res_l(3)
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end
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