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Added JSON in FCI_TC
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@ -94,7 +94,15 @@ subroutine run_stochastic_cipsi
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call ZMQ_pt2(E_denom, pt2_data, pt2_data_err, relative_error,to_select) ! Stochastic PT2 and selection
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! stop
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N_iter += 1
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call print_summary(psi_energy_with_nucl_rep, &
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pt2_data, pt2_data_err, N_det,N_configuration,N_states,psi_s2)
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call save_energy(psi_energy_with_nucl_rep, pt2_data % pt2)
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call increment_n_iter(psi_energy_with_nucl_rep, pt2_data)
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call print_extrapolated_energy()
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call print_mol_properties()
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call write_cipsi_json(pt2_data,pt2_data_err)
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if (qp_stop()) exit
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@ -62,6 +62,7 @@ subroutine run_cipsi_tc
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endif
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endif
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! ---
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write(json_unit,json_array_open_fmt) 'fci_tc'
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if (do_pt2) then
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call run_stochastic_cipsi
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@ -69,6 +70,11 @@ subroutine run_cipsi_tc
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call run_cipsi
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endif
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write(json_unit,json_dict_uopen_fmt)
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write(json_unit,json_dict_close_fmtx)
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write(json_unit,json_array_close_fmtx)
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call json_close
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else
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PROVIDE mo_bi_ortho_tc_one_e mo_bi_ortho_tc_two_e pt2_min_parallel_tasks
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if(elec_alpha_num+elec_beta_num.ge.3)then
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@ -12,9 +12,9 @@ subroutine get_H_tc_s2_l0_r0(l_0,r_0,N_st,sze,energies, s2)
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! istart, iend, ishift, istep are used in ZMQ parallelization.
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END_DOC
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integer, intent(in) :: N_st,sze
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double precision, intent(in) :: l_0(sze,N_st), r_0(sze,N_st)
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double precision, intent(inout) :: l_0(sze,N_st), r_0(sze,N_st)
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double precision, intent(out) :: energies(N_st), s2(N_st)
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logical :: do_right
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logical :: do_right
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integer :: istate
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double precision, allocatable :: s_0(:,:), v_0(:,:)
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double precision :: u_dot_v, norm
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@ -40,7 +40,7 @@ subroutine H_tc_s2_u_0_opt(v_0,s_0,u_0,N_st,sze)
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END_DOC
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integer, intent(in) :: N_st,sze
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double precision, intent(inout) :: v_0(sze,N_st), u_0(sze,N_st), s_0(sze,N_st)
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logical :: do_right
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logical :: do_right
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do_right = .True.
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call H_tc_s2_u_0_nstates_openmp(v_0,s_0,u_0,N_st,sze, do_right)
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end
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@ -57,7 +57,7 @@ subroutine H_tc_s2_dagger_u_0_opt(v_0,s_0,u_0,N_st,sze)
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END_DOC
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integer, intent(in) :: N_st,sze
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double precision, intent(inout) :: v_0(sze,N_st), u_0(sze,N_st), s_0(sze,N_st)
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logical :: do_right
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logical :: do_right
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do_right = .False.
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call H_tc_s2_u_0_nstates_openmp(v_0,s_0,u_0,N_st,sze, do_right)
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end
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@ -77,7 +77,7 @@ subroutine H_tc_s2_u_0_nstates_openmp(v_0,s_0,u_0,N_st,sze, do_right)
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END_DOC
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integer, intent(in) :: N_st,sze
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double precision, intent(inout) :: v_0(sze,N_st), u_0(sze,N_st), s_0(sze,N_st)
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logical, intent(in) :: do_right
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logical, intent(in) :: do_right
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integer :: k
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double precision, allocatable :: u_t(:,:), v_t(:,:), s_t(:,:)
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!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: u_t
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@ -124,7 +124,7 @@ subroutine H_tc_s2_u_0_nstates_openmp_work(v_t,s_t,u_t,N_st,sze,istart,iend,ishi
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use bitmasks
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implicit none
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BEGIN_DOC
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! Computes $v_t = H | u_t\rangle$
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! Computes $v_t = H | u_t\rangle$
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!
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! Default should be 1,N_det,0,1
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!
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@ -132,7 +132,7 @@ subroutine H_tc_s2_u_0_nstates_openmp_work(v_t,s_t,u_t,N_st,sze,istart,iend,ishi
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END_DOC
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integer, intent(in) :: N_st,sze,istart,iend,ishift,istep
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double precision, intent(in) :: u_t(N_st,N_det)
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logical, intent(in) :: do_right
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logical, intent(in) :: do_right
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double precision, intent(out) :: v_t(N_st,sze), s_t(N_st,sze)
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@ -165,7 +165,7 @@ subroutine H_tc_s2_u_0_nstates_openmp_work_$N_int(v_t,s_t,u_t,N_st,sze,istart,ie
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END_DOC
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integer, intent(in) :: N_st,sze,istart,iend,ishift,istep
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double precision, intent(in) :: u_t(N_st,N_det)
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logical, intent(in) :: do_right
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logical, intent(in) :: do_right
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double precision, intent(out) :: v_t(N_st,sze), s_t(N_st,sze)
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double precision :: hij, sij
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@ -542,7 +542,7 @@ compute_singles=.True.
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lrow = psi_bilinear_matrix_rows(l_a)
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ASSERT (lrow <= N_det_alpha_unique)
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tmp_det2(1:N_int,1) = psi_det_alpha_unique(1:N_int, lrow)
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tmp_det2(1:N_int,1) = psi_det_alpha_unique(1:N_int, lrow)
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! call i_H_j( tmp_det, tmp_det2, $N_int, hij)
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! call i_H_j_double_spin( tmp_det(1,1), psi_det_alpha_unique(1, lrow), $N_int, hij)
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if(do_right)then
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@ -693,7 +693,7 @@ compute_singles=.True.
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lcol = psi_bilinear_matrix_transp_columns(l_b)
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ASSERT (lcol <= N_det_beta_unique)
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tmp_det2(1:N_int,2) = psi_det_beta_unique(1:N_int, lcol)
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tmp_det2(1:N_int,2) = psi_det_beta_unique(1:N_int, lcol)
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! call i_H_j( tmp_det, tmp_det2, $N_int, hij)
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! call i_H_j_double_spin( tmp_det(1,2), psi_det_beta_unique(1, lcol), $N_int, hij)
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if(do_right)then
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