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135 lines
4.4 KiB
Fortran
135 lines
4.4 KiB
Fortran
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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 ii = 1, n_core_inact_orb
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ihole = list_core_inact(ii)
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do tt = 1, n_act_orb
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ipart = list_act(tt)
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indx = mat_idx_c_a(ii,tt)
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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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! print*,'old grad'
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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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! print*,indx,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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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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! Computes the gradient with respect to orbital rotation BRUT FORCE
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!
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! res_l = <Chi| E_qp H^tc | Phi>
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!
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! res_r = <Chi| H^tc E_pq | Phi>
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!
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! q=hole, p=particle. NOTE that on res_l it is E_qp and on res_r it is E_pq
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!
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! res_l(0) = total matrix element, res_l(1) = one-electron part,
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!
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! res_l(2) = two-electron part, res_l(3) = three-electron part
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!
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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 :: chi_H_mu_ex_array(0:3,N_states),mu_ex_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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do mu=1,n_det
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! get the string of the determinant |mu>
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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: |det_mu_ex> = a^dagger_{p,ispin} a_{q,ispin} |mu>
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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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! |det_mu_ex> = a^dagger_{p,ispin} a_{q,ispin} |mu>
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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,psi_det_size,N_states,chi_H_mu_ex_array,mu_ex_H_phi_array)
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! chi_H_mu_ex_array = <Chi|H E_qp |mu >
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! mu_ex_H_phi_array = <mu |E_qp H |Phi>
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do istate=1,N_states
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do ll = 0,3 ! loop over the body components (1e,2e,3e)
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!res_l = \sum_mu c_mu^l <mu|E_qp H |Phi> = <Chi|E_qp H |Phi>
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res_l(ll)+= mu_ex_H_phi_array(ll,istate)*psi_l_coef_bi_ortho(mu,istate)*phase
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!res_r = \sum_mu c_mu^r <Chi|H E_qp |mu> = <Chi|H E_qp |Phi>
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res_r(ll)+= chi_H_mu_ex_array(ll,istate)*psi_r_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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