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inactive --> virtual one-e term gradient ok
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78
src/casscf_tc_bi/grad_dm.irp.f
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78
src/casscf_tc_bi/grad_dm.irp.f
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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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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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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)
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call gradvec_tc_it(tt,ii,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)
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call gradvec_tc_ia(aa,ii,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 t=1,n_act_orb
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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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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)
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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 <X0|H E_i^a|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(0:3)
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res = 0.d0
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res(1) = -2 * mo_bi_ortho_tc_one_e(i,a)
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end
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subroutine gradvec_tc_it(i,t,res)
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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 <X0|H E_i^t|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(0:3)
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integer :: rr,r,ss,s
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double precision :: dm
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res = 0.d0
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res(1) = -2 * mo_bi_ortho_tc_one_e(i,t)
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do rr = 1, n_act_orb
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r = list_act(rr)
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dm = tc_transition_matrix_mo(t,r,1,1)
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res(1) += mo_bi_ortho_tc_one_e(i,r) * dm
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enddo
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end
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109
src/casscf_tc_bi/grad_old.irp.f
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109
src/casscf_tc_bi/grad_old.irp.f
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@ -0,0 +1,109 @@
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BEGIN_PROVIDER [real*8, gradvec_detail_right_old, (0:3,nMonoEx)]
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&BEGIN_PROVIDER [real*8, gradvec_detail_left_old, (0:3,nMonoEx)]
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BEGIN_DOC
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! calculate the orbital gradient <Psi| H E_pq |Psi> by hand, i.e. for
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! each determinant I we determine the string E_pq |I> (alpha and beta
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! separately) and generate <Psi|H E_pq |I>
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! sum_I c_I <Psi|H E_pq |I> is then the pq component of the orbital
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! gradient
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! E_pq = a^+_pa_q + a^+_Pa_Q
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END_DOC
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implicit none
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integer :: ii,tt,aa,indx,ihole,ipart,istate,ll
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real*8 :: res_l(0:3), res_r(0:3)
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do ii = 1, n_core_inact_orb
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ihole = list_core_inact(ii)
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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_c_v(ii,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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! 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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real*8 :: norm_grad_left, norm_grad_right
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norm_grad_left=0.d0
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norm_grad_right=0.d0
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do indx=1,nMonoEx
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norm_grad_left+=gradvec_detail_left_old(0,indx)*gradvec_detail_left_old(0,indx)
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norm_grad_right+=gradvec_detail_right_old(0,indx)*gradvec_detail_right_old(0,indx)
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end do
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norm_grad_left=sqrt(norm_grad_left)
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norm_grad_right=sqrt(norm_grad_right)
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! if (bavard) then
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write(6,*)
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write(6,*) ' Norm of the LEFT orbital gradient (via <0|EH|0>) : ', norm_grad_left
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write(6,*) ' Norm of the RIGHT orbital gradient (via <0|HE|0>) : ', norm_grad_right
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write(6,*)
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! endif
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END_PROVIDER
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subroutine calc_grad_elem_h_tc(ihole,ipart,res_l, res_r)
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BEGIN_DOC
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! eq 18 of Siegbahn et al, Physica Scripta 1980
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! we calculate res_l = <Phi| H^tc E_pq | Psi>, and res_r = <Phi| E_qp H^tc | Psi>
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! q=hole, p=particle
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! res_l(0) = total matrix element
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! res_l(1) = one-electron part
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! res_l(2) = two-electron part
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! res_l(3) = three-electron part
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END_DOC
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implicit none
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integer, intent(in) :: ihole,ipart
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double precision, intent(out) :: res_l(0:3), res_r(0:3)
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integer :: mu,iii,ispin,ierr,nu,istate,ll
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integer(bit_kind), allocatable :: det_mu(:,:),det_mu_ex(:,:)
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real*8 :: i_H_chi_array(0:3,N_states),i_H_phi_array(0:3,N_states),phase
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allocate(det_mu(N_int,2))
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allocate(det_mu_ex(N_int,2))
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res_l=0.D0
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res_r=0.D0
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! print*,'in i_h_psi'
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! print*,ihole,ipart
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do mu=1,n_det
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! get the string of the determinant
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call det_extract(det_mu,mu,N_int)
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do ispin=1,2
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! do the monoexcitation on it
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call det_copy(det_mu,det_mu_ex,N_int)
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call do_signed_mono_excitation(det_mu,det_mu_ex,nu &
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,ihole,ipart,ispin,phase,ierr)
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if (ierr.eq.1) then
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call i_H_tc_psi_phi(det_mu_ex,psi_det,psi_l_coef_bi_ortho,psi_r_coef_bi_ortho,N_int &
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,N_det,N_det,N_states,i_H_chi_array,i_H_phi_array)
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! print*,i_H_chi_array(1,1),i_H_phi_array(1,1)
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do istate=1,N_states
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do ll = 0,3
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res_l(ll)+=i_H_chi_array(ll,istate)*psi_r_coef_bi_ortho(mu,istate)*phase
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res_r(ll)+=i_H_phi_array(ll,istate)*psi_l_coef_bi_ortho(mu,istate)*phase
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enddo
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end do
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end if
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end do
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end do
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! state-averaged gradient
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res_l*=1.d0/dble(N_states)
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res_r*=1.d0/dble(N_states)
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end
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94
src/casscf_tc_bi/gradient.irp.f
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94
src/casscf_tc_bi/gradient.irp.f
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@ -0,0 +1,94 @@
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use bitmasks
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BEGIN_PROVIDER [ integer, nMonoEx ]
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BEGIN_DOC
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! Number of single excitations
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END_DOC
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implicit none
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nMonoEx=n_core_inact_orb*n_act_orb+n_core_inact_orb*n_virt_orb+n_act_orb*n_virt_orb
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END_PROVIDER
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BEGIN_PROVIDER [integer, n_c_a_prov]
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&BEGIN_PROVIDER [integer, n_c_v_prov]
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&BEGIN_PROVIDER [integer, n_a_v_prov]
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implicit none
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n_c_a_prov = n_core_inact_orb * n_act_orb
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n_c_v_prov = n_core_inact_orb * n_virt_orb
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n_a_v_prov = n_act_orb * n_virt_orb
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END_PROVIDER
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BEGIN_PROVIDER [integer, excit, (2,nMonoEx)]
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&BEGIN_PROVIDER [character*3, excit_class, (nMonoEx)]
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&BEGIN_PROVIDER [integer, list_idx_c_a, (3,n_c_a_prov) ]
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&BEGIN_PROVIDER [integer, list_idx_c_v, (3,n_c_v_prov) ]
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&BEGIN_PROVIDER [integer, list_idx_a_v, (3,n_a_v_prov) ]
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&BEGIN_PROVIDER [integer, mat_idx_c_a, (n_core_inact_orb,n_act_orb)
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&BEGIN_PROVIDER [integer, mat_idx_c_v, (n_core_inact_orb,n_virt_orb)
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&BEGIN_PROVIDER [integer, mat_idx_a_v, (n_act_orb,n_virt_orb)
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BEGIN_DOC
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! a list of the orbitals involved in the excitation
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END_DOC
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implicit none
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integer :: i,t,a,ii,tt,aa,indx,indx_tmp
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indx=0
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indx_tmp = 0
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do ii=1,n_core_inact_orb
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i=list_core_inact(ii)
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do tt=1,n_act_orb
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t=list_act(tt)
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indx+=1
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excit(1,indx)=i
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excit(2,indx)=t
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excit_class(indx)='c-a'
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indx_tmp += 1
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list_idx_c_a(1,indx_tmp) = indx
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list_idx_c_a(2,indx_tmp) = ii
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list_idx_c_a(3,indx_tmp) = tt
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mat_idx_c_a(ii,tt) = indx
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end do
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end do
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indx_tmp = 0
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do ii=1,n_core_inact_orb
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i=list_core_inact(ii)
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do aa=1,n_virt_orb
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a=list_virt(aa)
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indx+=1
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excit(1,indx)=i
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excit(2,indx)=a
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excit_class(indx)='c-v'
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indx_tmp += 1
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list_idx_c_v(1,indx_tmp) = indx
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list_idx_c_v(2,indx_tmp) = ii
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list_idx_c_v(3,indx_tmp) = aa
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mat_idx_c_v(ii,aa) = indx
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end do
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end do
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indx_tmp = 0
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do tt=1,n_act_orb
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t=list_act(tt)
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do aa=1,n_virt_orb
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a=list_virt(aa)
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indx+=1
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excit(1,indx)=t
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excit(2,indx)=a
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excit_class(indx)='a-v'
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indx_tmp += 1
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list_idx_a_v(1,indx_tmp) = indx
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list_idx_a_v(2,indx_tmp) = tt
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list_idx_a_v(3,indx_tmp) = aa
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mat_idx_a_v(tt,aa) = indx
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end do
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end do
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! if (bavard) then
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write(6,*) ' Filled the table of the Monoexcitations '
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do indx=1,nMonoEx
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write(6,*) ' ex ',indx,' : ',excit(1,indx),' -> ' &
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,excit(2,indx),' ',excit_class(indx)
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end do
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! end if
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END_PROVIDER
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