BEGIN_PROVIDER [ double precision, one_body_dm_mo_alpha_generators_restart, (mo_tot_num_align,mo_tot_num) ] &BEGIN_PROVIDER [ double precision, one_body_dm_mo_beta_generators_restart, (mo_tot_num_align,mo_tot_num) ] &BEGIN_PROVIDER [ double precision, norm_generators_restart] implicit none BEGIN_DOC ! Alpha and beta one-body density matrix for the generators restart END_DOC integer :: j,k,l,m integer :: occ(N_int*bit_kind_size,2) double precision :: ck, cl, ckl double precision :: phase integer :: h1,h2,p1,p2,s1,s2, degree integer :: exc(0:2,2,2),n_occ_alpha double precision, allocatable :: tmp_a(:,:), tmp_b(:,:) integer :: degree_respect_to_HF_k integer :: degree_respect_to_HF_l,index_ref_generators_restart double precision :: inv_coef_ref_generators_restart integer :: i do i = 1, N_det_generators_restart ! Find the reference determinant for intermediate normalization call get_excitation_degree(ref_generators_restart,psi_det_generators_restart(1,1,i),degree,N_int) if(degree == 0)then index_ref_generators_restart = i inv_coef_ref_generators_restart = 1.d0/psi_coef_generators_restart(i,1) exit endif enddo norm_generators_restart = 0.d0 do i = 1, N_det_generators_restart psi_coef_generators_restart(i,1) = psi_coef_generators_restart(i,1) * inv_coef_ref_generators_restart norm_generators_restart += psi_coef_generators_restart(i,1)**2 enddo one_body_dm_mo_alpha_generators_restart = 0.d0 one_body_dm_mo_beta_generators_restart = 0.d0 !$OMP PARALLEL DEFAULT(NONE) & !$OMP PRIVATE(j,k,l,m,occ,ck, cl, ckl,phase,h1,h2,p1,p2,s1,s2, degree,exc, & !$OMP tmp_a, tmp_b, n_occ_alpha)& !$OMP SHARED(psi_det_generators_restart,psi_coef_generators_restart,N_int,elec_alpha_num,& !$OMP elec_beta_num,one_body_dm_mo_alpha_generators_restart,one_body_dm_mo_beta_generators_restart,N_det_generators_restart,mo_tot_num_align,& !$OMP mo_tot_num,N_states, state_average_weight) allocate(tmp_a(mo_tot_num_align,mo_tot_num), tmp_b(mo_tot_num_align,mo_tot_num) ) tmp_a = 0.d0 tmp_b = 0.d0 !$OMP DO SCHEDULE(dynamic) do k=1,N_det_generators_restart call bitstring_to_list(psi_det_generators_restart(1,1,k), occ(1,1), n_occ_alpha, N_int) call bitstring_to_list(psi_det_generators_restart(1,2,k), occ(1,2), n_occ_alpha, N_int) do m=1,N_states ck = psi_coef_generators_restart(k,m)*psi_coef_generators_restart(k,m) * state_average_weight(m) do l=1,elec_alpha_num j = occ(l,1) tmp_a(j,j) += ck enddo do l=1,elec_beta_num j = occ(l,2) tmp_b(j,j) += ck enddo enddo do l=1,k-1 call get_excitation_degree(psi_det_generators_restart(1,1,k),psi_det_generators_restart(1,1,l),degree,N_int) if (degree /= 1) then cycle endif call get_mono_excitation(psi_det_generators_restart(1,1,k),psi_det_generators_restart(1,1,l),exc,phase,N_int) call decode_exc(exc,degree,h1,p1,h2,p2,s1,s2) do m=1,N_states ckl = psi_coef_generators_restart(k,m) * psi_coef_generators_restart(l,m) * phase * state_average_weight(m) if (s1==1) then tmp_a(h1,p1) += ckl tmp_a(p1,h1) += ckl else tmp_b(h1,p1) += ckl tmp_b(p1,h1) += ckl endif enddo enddo enddo !$OMP END DO NOWAIT !$OMP CRITICAL one_body_dm_mo_alpha_generators_restart = one_body_dm_mo_alpha_generators_restart + tmp_a !$OMP END CRITICAL !$OMP CRITICAL one_body_dm_mo_beta_generators_restart = one_body_dm_mo_beta_generators_restart + tmp_b !$OMP END CRITICAL deallocate(tmp_a,tmp_b) !$OMP BARRIER !$OMP END PARALLEL do i = 1, mo_tot_num print*,'DM restat',i,one_body_dm_mo_beta_generators_restart(i,i) + one_body_dm_mo_alpha_generators_restart(i,i) enddo END_PROVIDER BEGIN_PROVIDER [ double precision, one_body_dm_mo_generators_restart, (mo_tot_num_align,mo_tot_num) ] implicit none BEGIN_DOC ! One-body density matrix for the generators_restart END_DOC one_body_dm_mo_generators_restart = one_body_dm_mo_alpha_generators_restart + one_body_dm_mo_beta_generators_restart END_PROVIDER BEGIN_PROVIDER [ double precision, one_body_spin_density_mo_generators_restart, (mo_tot_num_align,mo_tot_num) ] implicit none BEGIN_DOC ! rho(alpha) - rho(beta) END_DOC one_body_spin_density_mo_generators_restart = one_body_dm_mo_alpha_generators_restart - one_body_dm_mo_beta_generators_restart END_PROVIDER BEGIN_PROVIDER [ double precision, one_body_dm_mo_alpha_osoci, (mo_tot_num_align,mo_tot_num) ] &BEGIN_PROVIDER [ double precision, one_body_dm_mo_beta_osoci, (mo_tot_num_align,mo_tot_num) ] implicit none BEGIN_DOC ! Alpha and beta one-body density matrix that will be used for the OSOCI approach END_DOC END_PROVIDER BEGIN_PROVIDER [ double precision, one_body_dm_mo_alpha_1h1p, (mo_tot_num_align,mo_tot_num) ] &BEGIN_PROVIDER [ double precision, one_body_dm_mo_beta_1h1p, (mo_tot_num_align,mo_tot_num) ] implicit none BEGIN_DOC ! Alpha and beta one-body density matrix that will be used for the 1h1p approach END_DOC END_PROVIDER