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clarified the TC-CASSCF gradients
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@ -24,8 +24,7 @@
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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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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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@ -41,17 +40,21 @@
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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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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 <X0|H E_i^a|Phi_0>
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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(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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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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end
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@ -69,45 +69,51 @@ 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_r = <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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! 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 :: i_H_chi_array(0:3,N_states),i_H_phi_array(0:3,N_states),phase
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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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! 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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! 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
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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,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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,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
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res_l(ll)+=i_H_phi_array(ll,istate)*psi_l_coef_bi_ortho(mu,istate)*phase
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res_r(ll)+=i_H_chi_array(ll,istate)*psi_r_coef_bi_ortho(mu,istate)*phase
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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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@ -90,7 +90,7 @@ subroutine htcdag_bi_ortho_calc_tdav_slow(v, u, N_st, sze)
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end
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subroutine i_H_tc_psi_phi(key,keys,coef_l,coef_r,Nint,Ndet,Ndet_max,Nstate,i_H_chi_array,i_H_phi_array)
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subroutine i_H_tc_psi_phi(key,keys,coef_l,coef_r,Nint,Ndet,Ndet_max,Nstate,chi_H_i_array,i_H_phi_array)
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use bitmasks
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implicit none
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BEGIN_DOC
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@ -116,7 +116,7 @@ subroutine i_H_tc_psi_phi(key,keys,coef_l,coef_r,Nint,Ndet,Ndet_max,Nstate,i_H_c
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integer(bit_kind), intent(in) :: keys(Nint,2,Ndet)
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integer(bit_kind), intent(in) :: key(Nint,2)
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double precision, intent(in) :: coef_l(Ndet_max,Nstate),coef_r(Ndet_max,Nstate)
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double precision, intent(out) :: i_H_chi_array(0:3,Nstate),i_H_phi_array(0:3,Nstate)
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double precision, intent(out) :: chi_H_i_array(0:3,Nstate),i_H_phi_array(0:3,Nstate)
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integer :: i, ii,j
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double precision :: phase
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@ -131,7 +131,7 @@ subroutine i_H_tc_psi_phi(key,keys,coef_l,coef_r,Nint,Ndet,Ndet_max,Nstate,i_H_c
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ASSERT (Ndet_max >= Ndet)
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allocate(idx(0:Ndet))
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i_H_chi_array = 0.d0
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chi_H_i_array = 0.d0
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i_H_phi_array = 0.d0
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call filter_connected_i_H_psi0(keys,key,Nint,Ndet,idx)
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@ -142,10 +142,10 @@ subroutine i_H_tc_psi_phi(key,keys,coef_l,coef_r,Nint,Ndet,Ndet_max,Nstate,i_H_c
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! computes <Chi|H_tc|i>
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!DIR$ FORCEINLINE
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call htilde_mu_mat_opt_bi_ortho(keys(1,1,i), key, Nint, hmono, htwoe, hthree, htot)
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i_H_chi_array(0,1) = i_H_chi_array(0,1) + coef_l(i,1)*htot
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i_H_chi_array(1,1) = i_H_chi_array(1,1) + coef_l(i,1)*hmono
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i_H_chi_array(2,1) = i_H_chi_array(2,1) + coef_l(i,1)*htwoe
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i_H_chi_array(3,1) = i_H_chi_array(3,1) + coef_l(i,1)*hthree
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chi_H_i_array(0,1) = chi_H_i_array(0,1) + coef_l(i,1)*htot
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chi_H_i_array(1,1) = chi_H_i_array(1,1) + coef_l(i,1)*hmono
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chi_H_i_array(2,1) = chi_H_i_array(2,1) + coef_l(i,1)*htwoe
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chi_H_i_array(3,1) = chi_H_i_array(3,1) + coef_l(i,1)*hthree
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! computes <i|H_tc|Phi>
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!DIR$ FORCEINLINE
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call htilde_mu_mat_opt_bi_ortho(key,keys(1,1,i), Nint, hmono, htwoe, hthree, htot)
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@ -163,10 +163,10 @@ subroutine i_H_tc_psi_phi(key,keys,coef_l,coef_r,Nint,Ndet,Ndet_max,Nstate,i_H_c
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!DIR$ FORCEINLINE
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call htilde_mu_mat_opt_bi_ortho(keys(1,1,i), key, Nint, hmono, htwoe, hthree, htot)
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do j = 1, Nstate
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i_H_chi_array(0,j) = i_H_chi_array(0,j) + coef_l(i,j)*htot
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i_H_chi_array(1,j) = i_H_chi_array(1,j) + coef_l(i,j)*hmono
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i_H_chi_array(2,j) = i_H_chi_array(2,j) + coef_l(i,j)*htwoe
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i_H_chi_array(3,j) = i_H_chi_array(3,j) + coef_l(i,j)*hthree
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chi_H_i_array(0,j) = chi_H_i_array(0,j) + coef_l(i,j)*htot
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chi_H_i_array(1,j) = chi_H_i_array(1,j) + coef_l(i,j)*hmono
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chi_H_i_array(2,j) = chi_H_i_array(2,j) + coef_l(i,j)*htwoe
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chi_H_i_array(3,j) = chi_H_i_array(3,j) + coef_l(i,j)*hthree
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enddo
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! computes <i|H_tc|Phi>
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!DIR$ FORCEINLINE
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