.. _module_cipsi: .. program:: cipsi .. default-role:: option ===== cipsi ===== |CIPSI| algorithm. The :c:func:`run_stochastic_cipsi` and :c:func:`run_cipsi` subroutines start with a single determinant, or with the wave function in the |EZFIO| database if :option:`determinants read_wf` is |true|. The :c:func:`run_cipsi` subroutine iteratively: * Selects the most important determinants from the external space and adds them to the internal space * If :option:`determinants s2_eig` is |true|, it adds all the necessary determinants to allow the eigenstates of |H| to be eigenstates of |S^2| * Diagonalizes |H| in the enlarged internal space * Computes the |PT2| contribution to the energy stochastically :cite:`Garniron_2017b` or deterministically, depending on :option:`perturbation do_pt2` * Extrapolates the variational energy by fitting :math:`E=E_\text{FCI} - \alpha\, E_\text{PT2}` The difference between :c:func:`run_stochastic_cipsi` and :c:func:`run_cipsi` is that :c:func:`run_stochastic_cipsi` selects the determinants on the fly with the computation of the stochastic |PT2| :cite:`Garniron_2017b`. Hence, it is a semi-stochastic selection. It * Selects the most important determinants from the external space and adds them to the internal space, on the fly with the computation of the PT2 with the stochastic algorithm presented in :cite:`Garniron_2017b`. * If :option:`determinants s2_eig` is |true|, it adds all the necessary determinants to allow the eigenstates of |H| to be eigenstates of |S^2| * Extrapolates the variational energy by fitting :math:`E=E_\text{FCI} - \alpha\, E_\text{PT2}` * Diagonalizes |H| in the enlarged internal space The number of selected determinants at each iteration will be such that the size of the wave function will double at every iteration. If :option:`determinants s2_eig` is |true|, then the number of selected determinants will be 1.5x the current number, and then all the additional determinants will be added. By default, the program will stop when more than one million determinants have been selected, or when the |PT2| energy is below :math:`10^{-4}`. The variational and |PT2| energies of the iterations are stored in the |EZFIO| database, in the :ref:`module_iterations` module. Computation of the |PT2| energy ------------------------------- At each iteration, the |PT2| energy is computed considering the Epstein-Nesbet zeroth-order Hamiltonian: .. math:: E_{\text{PT2}} = \sum_{ \alpha } \frac{|\langle \Psi_S | \hat{H} | \alpha \rangle|^2} {E - \langle \alpha | \hat{H} | \alpha \rangle} where the |kalpha| determinants are generated by applying all the single and double excitation operators to all the determinants of the wave function :math:`\Psi_G`. When the hybrid-deterministic/stochastic algorithm is chosen (default), :math:`Psi_G = \Psi_S = \Psi`, the full wavefunction expanded in the internal space. When the deterministic algorithm is chosen (:option:`perturbation do_pt2` is set to |false|), :math:`Psi_G` is a truncation of |Psi| using :option:`determinants threshold_generators`, and :math:`Psi_S` is a truncation of |Psi| using :option:`determinants threshold_selectors`, and re-weighted by :math:`1/\langle \Psi_s | \Psi_s \rangle`. At every iteration, while computing the |PT2|, the variance of the wave function is also computed: .. math:: \sigma^2 & = \langle \Psi | \hat{H}^2 | \Psi \rangle - \langle \Psi | \hat{H} | \Psi \rangle^2 \\ & = \sum_{i \in \text{FCI}} \langle \Psi | \hat{H} | i \rangle \langle i | \hat{H} | \Psi \rangle - \langle \Psi | \hat{H} | \Psi \rangle^2 \\ & = \sum_{ \alpha } \langle |\Psi | \hat{H} | \alpha \rangle|^2. The expression of the variance is the same as the expression of the |PT2|, with a denominator of 1. It measures how far the wave function is from the |FCI| solution. Note that the absence of denominator in the Heat-Bath selected |CI| method is selection method by minimization of the variance, whereas |CIPSI| is a selection method by minimization of the energy. If :option:`perturbation do_pt2` is set to |false|, then the stochastic |PT2| is not computed, and an approximate value is obtained from the |CIPSI| selection. The calculation is faster, but the extrapolated |FCI| value is less accurate. This way of running the code should be used when the only goal is to generate a wave function, as for using |CIPSI| wave functions as trial wave functions of |QMC| calculations for example. The :command:`PT2` program reads the wave function of the |EZFIO| database and computes the energy and the |PT2| contribution. State-averaging --------------- Extrapolated |FCI| energy ------------------------- An estimate of the |FCI| energy is computed by extrapolating .. math:: E=E_\text{FCI} - \alpha\, E_\text{PT2} This extrapolation is done for all the requested states, and excitation energies are printed as energy differences between the extrapolated energies of the excited states and the extrapolated energy of the ground state. The extrapolations are given considering the 2 last points, the 3 last points, ..., the 7 last points. The extrapolated value should be chosen such that the extrpolated value is stable with the number of points. EZFIO parameters ---------------- .. option:: save_wf_after_selection If true, saves the wave function after the selection, before the diagonalization Default: False .. option:: seniority_max Maximum number of allowed open shells. Using -1 selects all determinants Default: -1 .. option:: excitation_ref 1: Hartree-Fock determinant, 2:All determinants of the dominant configuration Default: 1 .. option:: excitation_max Maximum number of excitation with respect to the Hartree-Fock determinant. Using -1 selects all determinants Default: -1 .. option:: excitation_alpha_max Maximum number of excitation for alpha determinants with respect to the Hartree-Fock determinant. Using -1 selects all determinants Default: -1 .. option:: excitation_beta_max Maximum number of excitation for beta determinants with respect to the Hartree-Fock determinant. Using -1 selects all determinants Default: -1 .. option:: twice_hierarchy_max Twice the maximum hierarchy parameter (excitation degree plus half the seniority number). Using -1 selects all determinants Default: -1 Providers --------- .. c:var:: initialize_pt2_e0_denominator File : :file:`cipsi/energy.irp.f` .. code:: fortran logical :: initialize_pt2_e0_denominator If true, initialize pt2_E0_denominator Needed by: .. hlist:: :columns: 3 * :c:data:`pt2_e0_denominator` .. c:var:: pt2_e0_denominator File : :file:`cipsi/energy.irp.f` .. code:: fortran double precision, allocatable :: pt2_e0_denominator (N_states) E0 in the denominator of the PT2 Needs: .. hlist:: :columns: 3 * :c:data:`barycentric_electronic_energy` * :c:data:`h0_type` * :c:data:`initialize_pt2_e0_denominator` * :c:data:`mpi_master` * :c:data:`n_states` * :c:data:`nuclear_repulsion` * :c:data:`psi_coef` * :c:data:`psi_det_hii` * :c:data:`psi_energy` Subroutines / functions ----------------------- .. c:function:: bitstring_to_list_in_selection: File : :file:`cipsi/selection.irp.f` .. code:: fortran subroutine bitstring_to_list_in_selection( string, list, n_elements, Nint) Gives the indices(+1) of the bits set to 1 in the bit string Called by: .. hlist:: :columns: 3 * :c:func:`splash_pq` * :c:func:`spot_isinwf` .. c:function:: fill_buffer_double: File : :file:`cipsi/selection.irp.f_template_915` .. code:: fortran subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_diag_tmp, E0, pt2_data, mat, buf) Needs: .. hlist:: :columns: 3 * :c:data:`c0_weight` * :c:data:`det_to_configuration` * :c:data:`do_only_1h1p` * :c:data:`do_ormas` * :c:data:`dominant_dets_of_cfgs` * :c:data:`elec_alpha_num` * :c:data:`excitation_alpha_max` * :c:data:`excitation_beta_max` * :c:data:`excitation_max` * :c:data:`excitation_ref` * :c:data:`h0_type` * :c:data:`hf_bitmask` * :c:data:`mo_integrals_threshold` * :c:data:`mo_num` * :c:data:`n_dominant_dets_of_cfgs` * :c:data:`n_int` * :c:data:`n_states` * :c:data:`pseudo_sym` * :c:data:`psi_configuration_hii` * :c:data:`psi_det_generators` * :c:data:`psi_det_hii` * :c:data:`selection_weight` * :c:data:`seniority_max` * :c:data:`thresh_sym` * :c:data:`twice_hierarchy_max` * :c:data:`weight_selection` Called by: .. hlist:: :columns: 3 * :c:func:`select_singles_and_doubles` Calls: .. hlist:: :columns: 3 * :c:func:`add_to_selection_buffer` * :c:func:`apply_hole` * :c:func:`apply_holes` * :c:func:`apply_particle` * :c:func:`apply_particles` * :c:func:`configuration_to_dets_size` * :c:func:`dsyev` * :c:func:`get_excitation_degree` * :c:func:`get_excitation_degree_spin` .. c:function:: fill_buffer_single: File : :file:`cipsi/selection.irp.f_template_915` .. code:: fortran subroutine fill_buffer_single(i_generator, sp, h1, h2, bannedOrb, banned, fock_diag_tmp, E0, pt2_data, mat, buf) Needs: .. hlist:: :columns: 3 * :c:data:`c0_weight` * :c:data:`det_to_configuration` * :c:data:`do_only_1h1p` * :c:data:`do_ormas` * :c:data:`dominant_dets_of_cfgs` * :c:data:`elec_alpha_num` * :c:data:`excitation_alpha_max` * :c:data:`excitation_beta_max` * :c:data:`excitation_max` * :c:data:`excitation_ref` * :c:data:`h0_type` * :c:data:`hf_bitmask` * :c:data:`mo_integrals_threshold` * :c:data:`mo_num` * :c:data:`n_dominant_dets_of_cfgs` * :c:data:`n_int` * :c:data:`n_states` * :c:data:`pseudo_sym` * :c:data:`psi_configuration_hii` * :c:data:`psi_det_generators` * :c:data:`psi_det_hii` * :c:data:`selection_weight` * :c:data:`seniority_max` * :c:data:`thresh_sym` * :c:data:`twice_hierarchy_max` * :c:data:`weight_selection` Called by: .. hlist:: :columns: 3 * :c:func:`select_singles` Calls: .. hlist:: :columns: 3 * :c:func:`add_to_selection_buffer` * :c:func:`apply_hole` * :c:func:`apply_holes` * :c:func:`apply_particle` * :c:func:`apply_particles` * :c:func:`configuration_to_dets_size` * :c:func:`dsyev` * :c:func:`get_excitation_degree` * :c:func:`get_excitation_degree_spin` .. c:function:: get_d0: File : :file:`cipsi/selection.irp.f` .. code:: fortran subroutine get_d0(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs) Needs: .. hlist:: :columns: 3 * :c:data:`mo_integrals_map` * :c:data:`mo_integrals_threshold` * :c:data:`mo_num` * :c:data:`n_int` * :c:data:`n_states` Called by: .. hlist:: :columns: 3 * :c:func:`splash_pq` Calls: .. hlist:: :columns: 3 * :c:func:`apply_particles` * :c:func:`get_mo_two_e_integrals` * :c:func:`i_h_j` .. c:function:: get_d0_reference: File : :file:`cipsi/selection_old.irp.f` .. code:: fortran subroutine get_d0_reference(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs) Needs: .. hlist:: :columns: 3 * :c:data:`mo_num` * :c:data:`n_int` * :c:data:`n_states` Calls: .. hlist:: :columns: 3 * :c:func:`apply_particles` * :c:func:`i_h_j` .. c:function:: get_d1: File : :file:`cipsi/selection.irp.f` .. code:: fortran subroutine get_d1(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs) Needs: .. hlist:: :columns: 3 * :c:data:`mo_integrals_map` * :c:data:`mo_num` * :c:data:`n_int` * :c:data:`n_states` Called by: .. hlist:: :columns: 3 * :c:func:`splash_pq` Calls: .. hlist:: :columns: 3 * :c:func:`apply_particles` * :c:func:`get_mo_two_e_integrals` * :c:func:`i_h_j` .. c:function:: get_d1_reference: File : :file:`cipsi/selection_old.irp.f` .. code:: fortran subroutine get_d1_reference(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs) Needs: .. hlist:: :columns: 3 * :c:data:`mo_num` * :c:data:`n_int` * :c:data:`n_states` Calls: .. hlist:: :columns: 3 * :c:func:`apply_particles` * :c:func:`i_h_j` .. c:function:: get_d2: File : :file:`cipsi/selection.irp.f` .. code:: fortran subroutine get_d2(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs) Needs: .. hlist:: :columns: 3 * :c:data:`mo_integrals_threshold` * :c:data:`mo_num` * :c:data:`n_int` * :c:data:`n_states` Called by: .. hlist:: :columns: 3 * :c:func:`splash_pq` .. c:function:: get_d2_reference: File : :file:`cipsi/selection_old.irp.f` .. code:: fortran subroutine get_d2_reference(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs) Needs: .. hlist:: :columns: 3 * :c:data:`mo_num` * :c:data:`n_int` * :c:data:`n_states` .. c:function:: get_m0: File : :file:`cipsi/selection_singles.irp.f` .. code:: fortran subroutine get_m0(gen, phasemask, bannedOrb, vect, mask, h, p, sp, coefs) Needs: .. hlist:: :columns: 3 * :c:data:`mo_num` * :c:data:`n_int` * :c:data:`n_states` Called by: .. hlist:: :columns: 3 * :c:func:`splash_p` Calls: .. hlist:: :columns: 3 * :c:func:`apply_particle` * :c:func:`i_h_j` .. c:function:: get_m1: File : :file:`cipsi/selection_singles.irp.f` .. code:: fortran subroutine get_m1(gen, phasemask, bannedOrb, vect, mask, h, p, sp, coefs) Needs: .. hlist:: :columns: 3 * :c:data:`mo_num` * :c:data:`n_int` * :c:data:`n_states` Called by: .. hlist:: :columns: 3 * :c:func:`splash_p` Calls: .. hlist:: :columns: 3 * :c:func:`apply_particle` * :c:func:`i_h_j` .. c:function:: get_m2: File : :file:`cipsi/selection_singles.irp.f` .. code:: fortran subroutine get_m2(gen, phasemask, bannedOrb, vect, mask, h, p, sp, coefs) Needs: .. hlist:: :columns: 3 * :c:data:`mo_num` * :c:data:`n_int` * :c:data:`n_states` Called by: .. hlist:: :columns: 3 * :c:func:`splash_p` .. c:function:: get_mask_phase: File : :file:`cipsi/selection.irp.f` .. code:: fortran subroutine get_mask_phase(det1, pm, Nint) Called by: .. hlist:: :columns: 3 * :c:func:`splash_p` * :c:func:`splash_pq` .. c:function:: get_phase_bi: File : :file:`cipsi/selection.irp.f` .. code:: fortran double precision function get_phase_bi(phasemask, s1, s2, h1, p1, h2, p2, Nint) .. c:function:: provide_for_selection_slave: File : :file:`cipsi/run_selection_slave.irp.f` .. code:: fortran subroutine provide_for_selection_slave Needs: .. hlist:: :columns: 3 * :c:data:`psi_det_sorted` * :c:data:`psi_det_sorted` * :c:data:`psi_selectors_coef_transp` Called by: .. hlist:: :columns: 3 * :c:func:`run_selection_slave` .. c:function:: provide_for_zmq_pt2: File : :file:`cipsi/pt2_stoch_routines.irp.f` .. code:: fortran subroutine provide_for_zmq_pt2 Needs: .. hlist:: :columns: 3 * :c:data:`psi_det_hii` * :c:data:`psi_det_sorted` * :c:data:`psi_det_sorted` * :c:data:`psi_selectors_coef_transp` Called by: .. hlist:: :columns: 3 * :c:func:`run_slave_main` * :c:func:`zmq_pt2` .. c:function:: run_cipsi: File : :file:`cipsi/cipsi.irp.f` .. code:: fortran subroutine run_cipsi Selected Full Configuration Interaction with deterministic selection and stochastic PT2. Needs: .. hlist:: :columns: 3 * :c:data:`correlation_energy_ratio_max` * :c:data:`do_pt2` * :c:data:`h_apply_buffer_allocated` * :c:data:`n_det` * :c:data:`n_det_max` * :c:data:`n_states` * :c:data:`n_states_diag` * :c:data:`psi_coef` * :c:data:`psi_configuration` * :c:data:`psi_det` * :c:data:`psi_det_sorted` * :c:data:`psi_energy` * :c:data:`psi_energy_with_nucl_rep` * :c:data:`pt2_max` * :c:data:`pt2_relative_error` * :c:data:`ref_bitmask_energy` * :c:data:`s2_eig` * :c:data:`save_wf_after_selection` * :c:data:`selection_factor` * :c:data:`threshold_generators` * :c:data:`variance_max` Calls: .. hlist:: :columns: 3 * :c:func:`check_mem` * :c:func:`copy_h_apply_buffer_to_wf` * :c:func:`diagonalize_ci` * :c:func:`ezfio_get_hartree_fock_energy` * :c:func:`ezfio_has_hartree_fock_energy` * :c:func:`increment_n_iter` * :c:func:`make_s2_eigenfunction` * :c:func:`print_extrapolated_energy` * :c:func:`print_mol_properties` * :c:func:`print_summary` * :c:func:`pt2_alloc` * :c:func:`pt2_dealloc` * :c:func:`save_energy` * :c:func:`save_wavefunction` * :c:func:`write_cipsi_json` * :c:func:`write_double` * :c:func:`zmq_pt2` * :c:func:`zmq_selection` Touches: .. hlist:: :columns: 3 * :c:data:`ci_electronic_energy` * :c:data:`ci_electronic_energy` * :c:data:`ci_energy` * :c:data:`ci_electronic_energy` * :c:data:`psi_configuration` * :c:data:`n_det` * :c:data:`c0_weight` * :c:data:`psi_coef` * :c:data:`psi_det_sorted_bit` * :c:data:`psi_configuration` * :c:data:`psi_det` * :c:data:`psi_det_size` * :c:data:`psi_det_sorted_bit` * :c:data:`psi_energy` * :c:data:`psi_energy` * :c:data:`pt2_match_weight` * :c:data:`pt2_overlap` * :c:data:`pt2_stoch_istate` * :c:data:`selection_weight` * :c:data:`state_average_weight` * :c:data:`threshold_davidson_pt2` * :c:data:`threshold_generators` * :c:data:`variance_match_weight` .. c:function:: run_stochastic_cipsi: File : :file:`cipsi/stochastic_cipsi.irp.f` .. code:: fortran subroutine run_stochastic_cipsi(Ev,PT2) Selected Full Configuration Interaction with Stochastic selection and PT2. Needs: .. hlist:: :columns: 3 * :c:data:`correlation_energy_ratio_max` * :c:data:`distributed_davidson` * :c:data:`h_apply_buffer_allocated` * :c:data:`mo_two_e_integrals_in_map` * :c:data:`n_det` * :c:data:`n_det_max` * :c:data:`n_states` * :c:data:`n_states_diag` * :c:data:`psi_coef` * :c:data:`psi_configuration` * :c:data:`psi_det` * :c:data:`psi_det_sorted` * :c:data:`psi_energy` * :c:data:`psi_energy_with_nucl_rep` * :c:data:`pt2_max` * :c:data:`pt2_relative_error` * :c:data:`ref_bitmask_energy` * :c:data:`s2_eig` * :c:data:`save_wf_after_selection` * :c:data:`selection_factor` * :c:data:`threshold_generators` * :c:data:`variance_max` Called by: .. hlist:: :columns: 3 * :c:func:`run_optimization_mos_cipsi` Calls: .. hlist:: :columns: 3 * :c:func:`check_mem` * :c:func:`copy_h_apply_buffer_to_wf` * :c:func:`diagonalize_ci` * :c:func:`ezfio_get_hartree_fock_energy` * :c:func:`ezfio_has_hartree_fock_energy` * :c:func:`increment_n_iter` * :c:func:`make_s2_eigenfunction` * :c:func:`print_extrapolated_energy` * :c:func:`print_mol_properties` * :c:func:`print_summary` * :c:func:`pt2_alloc` * :c:func:`pt2_dealloc` * :c:func:`save_energy` * :c:func:`save_wavefunction` * :c:func:`write_cipsi_json` * :c:func:`write_double` * :c:func:`zmq_pt2` Touches: .. hlist:: :columns: 3 * :c:data:`ci_electronic_energy` * :c:data:`ci_electronic_energy` * :c:data:`ci_energy` * :c:data:`ci_electronic_energy` * :c:data:`psi_configuration` * :c:data:`n_det` * :c:data:`c0_weight` * :c:data:`psi_coef` * :c:data:`psi_det_sorted_bit` * :c:data:`psi_configuration` * :c:data:`psi_det` * :c:data:`psi_det_size` * :c:data:`psi_det_sorted_bit` * :c:data:`psi_energy` * :c:data:`psi_energy` * :c:data:`pt2_match_weight` * :c:data:`pt2_overlap` * :c:data:`pt2_stoch_istate` * :c:data:`selection_weight` * :c:data:`state_average_weight` * :c:data:`threshold_davidson_pt2` * :c:data:`threshold_generators` * :c:data:`variance_match_weight` .. c:function:: select_connected: File : :file:`cipsi/selection.irp.f` .. code:: fortran subroutine select_connected(i_generator,E0,pt2_data,b,subset,csubset) Needs: .. hlist:: :columns: 3 * :c:data:`generators_bitmask` * :c:data:`mo_num` * :c:data:`n_int` * :c:data:`n_states` * :c:data:`psi_det_generators` Called by: .. hlist:: :columns: 3 * :c:func:`run_pt2_slave_large` * :c:func:`run_pt2_slave_small` * :c:func:`run_selection_slave` Calls: .. hlist:: :columns: 3 * :c:func:`build_fock_tmp` * :c:func:`select_singles` * :c:func:`select_singles_and_doubles` .. c:function:: select_singles: File : :file:`cipsi/selection_singles.irp.f` .. code:: fortran subroutine select_singles(i_gen,hole_mask,particle_mask,fock_diag_tmp,E0,pt2_data,buf) Select determinants connected to i_det by H Needs: .. hlist:: :columns: 3 * :c:data:`mo_num` * :c:data:`n_det` * :c:data:`n_det_selectors` * :c:data:`n_int` * :c:data:`n_states` * :c:data:`psi_det_generators` * :c:data:`psi_det_sorted` * :c:data:`psi_selectors` * :c:data:`psi_selectors_coef_transp` Called by: .. hlist:: :columns: 3 * :c:func:`select_connected` Calls: .. hlist:: :columns: 3 * :c:func:`apply_hole` * :c:func:`bitstring_to_list_ab` * :c:func:`fill_buffer_single` * :c:func:`splash_p` * :c:func:`spot_hasbeen` .. c:function:: select_singles_and_doubles: File : :file:`cipsi/selection.irp.f` .. code:: fortran subroutine select_singles_and_doubles(i_generator, hole_mask, particle_mask, fock_diag_tmp, E0, pt2_data, buf, subset, csubset) WARNING /!\ : It is assumed that the generators and selectors are psi_det_sorted Needs: .. hlist:: :columns: 3 * :c:data:`banned_excitation` * :c:data:`mo_num` * :c:data:`n_det` * :c:data:`n_det_selectors` * :c:data:`n_int` * :c:data:`n_states` * :c:data:`psi_bilinear_matrix_columns_loc` * :c:data:`psi_bilinear_matrix_values` * :c:data:`psi_bilinear_matrix_values` * :c:data:`psi_bilinear_matrix_transp_values` * :c:data:`psi_bilinear_matrix_transp_values` * :c:data:`psi_bilinear_matrix_transp_rows_loc` * :c:data:`psi_bilinear_matrix_transp_values` * :c:data:`psi_bilinear_matrix_values` * :c:data:`psi_det_alpha_unique` * :c:data:`psi_det_beta_unique` * :c:data:`psi_det_generators` * :c:data:`psi_det_sorted` * :c:data:`psi_det_sorted` * :c:data:`psi_selectors_coef_transp` Called by: .. hlist:: :columns: 3 * :c:func:`select_connected` Calls: .. hlist:: :columns: 3 * :c:func:`apply_hole` * :c:func:`bitstring_to_list_ab` * :c:func:`fill_buffer_double` * :c:func:`get_excitation_degree_spin` * :c:func:`isort_noidx` * :c:func:`splash_pq` * :c:func:`spot_isinwf` .. c:function:: splash_p: File : :file:`cipsi/selection_singles.irp.f` .. code:: fortran subroutine splash_p(mask, sp, det, coefs, N_sel, bannedOrb, vect) Needs: .. hlist:: :columns: 3 * :c:data:`mo_num` * :c:data:`n_int` * :c:data:`n_states` * :c:data:`psi_det_sorted` Called by: .. hlist:: :columns: 3 * :c:func:`select_singles` Calls: .. hlist:: :columns: 3 * :c:func:`bitstring_to_list` * :c:func:`get_m0` * :c:func:`get_m1` * :c:func:`get_m2` * :c:func:`get_mask_phase` .. c:function:: splash_pq: File : :file:`cipsi/selection.irp.f` .. code:: fortran subroutine splash_pq(mask, sp, det, i_gen, N_sel, bannedOrb, banned, mat, interesting) Computes the contributions A(r,s) by comparing the external determinant to all the internal determinants det(i). an applying two particles (r,s) to the mask. Needs: .. hlist:: :columns: 3 * :c:data:`mo_num` * :c:data:`n_int` * :c:data:`n_states` * :c:data:`psi_det_sorted` * :c:data:`psi_selectors_coef_transp` Called by: .. hlist:: :columns: 3 * :c:func:`select_singles_and_doubles` Calls: .. hlist:: :columns: 3 * :c:func:`bitstring_to_list_in_selection` * :c:func:`get_d0` * :c:func:`get_d1` * :c:func:`get_d2` * :c:func:`get_mask_phase` .. c:function:: spot_hasbeen: File : :file:`cipsi/selection_singles.irp.f` .. code:: fortran subroutine spot_hasBeen(mask, sp, det, i_gen, N, banned, fullMatch) Needs: .. hlist:: :columns: 3 * :c:data:`mo_num` * :c:data:`n_int` Called by: .. hlist:: :columns: 3 * :c:func:`select_singles` Calls: .. hlist:: :columns: 3 * :c:func:`bitstring_to_list` .. c:function:: spot_isinwf: File : :file:`cipsi/selection.irp.f` .. code:: fortran subroutine spot_isinwf(mask, det, i_gen, N, banned, fullMatch, interesting) Identify the determinants in det that are in the internal space. These are the determinants that can be produced by creating two particles on the mask. Needs: .. hlist:: :columns: 3 * :c:data:`mo_num` * :c:data:`n_int` Called by: .. hlist:: :columns: 3 * :c:func:`select_singles_and_doubles` Calls: .. hlist:: :columns: 3 * :c:func:`bitstring_to_list_in_selection` .. c:function:: write_cipsi_json: File : :file:`cipsi/write_cipsi_json.irp.f` .. code:: fortran subroutine write_cipsi_json(pt2_data, pt2_data_err) Writes JSON data for CIPSI runs Needs: .. hlist:: :columns: 3 * :c:data:`energy_iterations` * :c:data:`json_int_fmt` * :c:data:`json_unit` * :c:data:`n_det` * :c:data:`n_iter` * :c:data:`n_states` * :c:data:`nsomomax` * :c:data:`only_expected_s2` * :c:data:`psi_configuration` * :c:data:`psi_energy` * :c:data:`psi_energy_with_nucl_rep` * :c:data:`s2_eig` Called by: .. hlist:: :columns: 3 * :c:func:`run_cipsi` * :c:func:`run_stochastic_cipsi` Calls: .. hlist:: :columns: 3 * :c:func:`lock_io` * :c:func:`unlock_io`