.. _selectors_utils: .. program:: selectors_utils .. default-role:: option =============== selectors_utils =============== Helper functions for selectors. Providers --------- .. c:var:: coef_hf_selector .. code:: text double precision :: coef_hf_selector double precision :: inv_selectors_coef_hf double precision :: inv_selectors_coef_hf_squared double precision, allocatable :: e_corr_per_selectors (N_det_selectors) double precision, allocatable :: i_h_hf_per_selectors (N_det_selectors) double precision, allocatable :: delta_e_per_selector (N_det_selectors) double precision :: e_corr_double_only double precision :: e_corr_second_order File: :file:`e_corr_selectors.irp.f` Correlation energy per determinant with respect to the Hartree-Fock determinant for the all the double excitations in the selectors determinants. E_corr_per_selectors(i) = :math:`\langle D_i | H | \text{HF}\rangle c(D_i)/c(HF)` if :math:`| D_i \rangle` is a double excitation. E_corr_per_selectors(i) = -1000.d0 if it is not a double excitation coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants .. c:var:: delta_e_per_selector .. code:: text double precision :: coef_hf_selector double precision :: inv_selectors_coef_hf double precision :: inv_selectors_coef_hf_squared double precision, allocatable :: e_corr_per_selectors (N_det_selectors) double precision, allocatable :: i_h_hf_per_selectors (N_det_selectors) double precision, allocatable :: delta_e_per_selector (N_det_selectors) double precision :: e_corr_double_only double precision :: e_corr_second_order File: :file:`e_corr_selectors.irp.f` Correlation energy per determinant with respect to the Hartree-Fock determinant for the all the double excitations in the selectors determinants. E_corr_per_selectors(i) = :math:`\langle D_i | H | \text{HF}\rangle c(D_i)/c(HF)` if :math:`| D_i \rangle` is a double excitation. E_corr_per_selectors(i) = -1000.d0 if it is not a double excitation coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants .. c:var:: double_index_selectors .. code:: text integer, allocatable :: exc_degree_per_selectors (N_det_selectors) integer, allocatable :: double_index_selectors (N_det_selectors) integer :: n_double_selectors File: :file:`e_corr_selectors.irp.f` Degree of excitation respect to Hartree Fock for the wave function for the all the selectors determinants. double_index_selectors = list of the index of the double excitations n_double_selectors = number of double excitations in the selectors determinants .. c:var:: e_corr_double_only .. code:: text double precision :: coef_hf_selector double precision :: inv_selectors_coef_hf double precision :: inv_selectors_coef_hf_squared double precision, allocatable :: e_corr_per_selectors (N_det_selectors) double precision, allocatable :: i_h_hf_per_selectors (N_det_selectors) double precision, allocatable :: delta_e_per_selector (N_det_selectors) double precision :: e_corr_double_only double precision :: e_corr_second_order File: :file:`e_corr_selectors.irp.f` Correlation energy per determinant with respect to the Hartree-Fock determinant for the all the double excitations in the selectors determinants. E_corr_per_selectors(i) = :math:`\langle D_i | H | \text{HF}\rangle c(D_i)/c(HF)` if :math:`| D_i \rangle` is a double excitation. E_corr_per_selectors(i) = -1000.d0 if it is not a double excitation coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants .. c:var:: e_corr_per_selectors .. code:: text double precision :: coef_hf_selector double precision :: inv_selectors_coef_hf double precision :: inv_selectors_coef_hf_squared double precision, allocatable :: e_corr_per_selectors (N_det_selectors) double precision, allocatable :: i_h_hf_per_selectors (N_det_selectors) double precision, allocatable :: delta_e_per_selector (N_det_selectors) double precision :: e_corr_double_only double precision :: e_corr_second_order File: :file:`e_corr_selectors.irp.f` Correlation energy per determinant with respect to the Hartree-Fock determinant for the all the double excitations in the selectors determinants. E_corr_per_selectors(i) = :math:`\langle D_i | H | \text{HF}\rangle c(D_i)/c(HF)` if :math:`| D_i \rangle` is a double excitation. E_corr_per_selectors(i) = -1000.d0 if it is not a double excitation coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants .. c:var:: e_corr_second_order .. code:: text double precision :: coef_hf_selector double precision :: inv_selectors_coef_hf double precision :: inv_selectors_coef_hf_squared double precision, allocatable :: e_corr_per_selectors (N_det_selectors) double precision, allocatable :: i_h_hf_per_selectors (N_det_selectors) double precision, allocatable :: delta_e_per_selector (N_det_selectors) double precision :: e_corr_double_only double precision :: e_corr_second_order File: :file:`e_corr_selectors.irp.f` Correlation energy per determinant with respect to the Hartree-Fock determinant for the all the double excitations in the selectors determinants. E_corr_per_selectors(i) = :math:`\langle D_i | H | \text{HF}\rangle c(D_i)/c(HF)` if :math:`| D_i \rangle` is a double excitation. E_corr_per_selectors(i) = -1000.d0 if it is not a double excitation coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants .. c:var:: exc_degree_per_selectors .. code:: text integer, allocatable :: exc_degree_per_selectors (N_det_selectors) integer, allocatable :: double_index_selectors (N_det_selectors) integer :: n_double_selectors File: :file:`e_corr_selectors.irp.f` Degree of excitation respect to Hartree Fock for the wave function for the all the selectors determinants. double_index_selectors = list of the index of the double excitations n_double_selectors = number of double excitations in the selectors determinants .. c:var:: i_h_hf_per_selectors .. code:: text double precision :: coef_hf_selector double precision :: inv_selectors_coef_hf double precision :: inv_selectors_coef_hf_squared double precision, allocatable :: e_corr_per_selectors (N_det_selectors) double precision, allocatable :: i_h_hf_per_selectors (N_det_selectors) double precision, allocatable :: delta_e_per_selector (N_det_selectors) double precision :: e_corr_double_only double precision :: e_corr_second_order File: :file:`e_corr_selectors.irp.f` Correlation energy per determinant with respect to the Hartree-Fock determinant for the all the double excitations in the selectors determinants. E_corr_per_selectors(i) = :math:`\langle D_i | H | \text{HF}\rangle c(D_i)/c(HF)` if :math:`| D_i \rangle` is a double excitation. E_corr_per_selectors(i) = -1000.d0 if it is not a double excitation coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants .. c:var:: inv_selectors_coef_hf .. code:: text double precision :: coef_hf_selector double precision :: inv_selectors_coef_hf double precision :: inv_selectors_coef_hf_squared double precision, allocatable :: e_corr_per_selectors (N_det_selectors) double precision, allocatable :: i_h_hf_per_selectors (N_det_selectors) double precision, allocatable :: delta_e_per_selector (N_det_selectors) double precision :: e_corr_double_only double precision :: e_corr_second_order File: :file:`e_corr_selectors.irp.f` Correlation energy per determinant with respect to the Hartree-Fock determinant for the all the double excitations in the selectors determinants. E_corr_per_selectors(i) = :math:`\langle D_i | H | \text{HF}\rangle c(D_i)/c(HF)` if :math:`| D_i \rangle` is a double excitation. E_corr_per_selectors(i) = -1000.d0 if it is not a double excitation coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants .. c:var:: inv_selectors_coef_hf_squared .. code:: text double precision :: coef_hf_selector double precision :: inv_selectors_coef_hf double precision :: inv_selectors_coef_hf_squared double precision, allocatable :: e_corr_per_selectors (N_det_selectors) double precision, allocatable :: i_h_hf_per_selectors (N_det_selectors) double precision, allocatable :: delta_e_per_selector (N_det_selectors) double precision :: e_corr_double_only double precision :: e_corr_second_order File: :file:`e_corr_selectors.irp.f` Correlation energy per determinant with respect to the Hartree-Fock determinant for the all the double excitations in the selectors determinants. E_corr_per_selectors(i) = :math:`\langle D_i | H | \text{HF}\rangle c(D_i)/c(HF)` if :math:`| D_i \rangle` is a double excitation. E_corr_per_selectors(i) = -1000.d0 if it is not a double excitation coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants .. c:var:: n_double_selectors .. code:: text integer, allocatable :: exc_degree_per_selectors (N_det_selectors) integer, allocatable :: double_index_selectors (N_det_selectors) integer :: n_double_selectors File: :file:`e_corr_selectors.irp.f` Degree of excitation respect to Hartree Fock for the wave function for the all the selectors determinants. double_index_selectors = list of the index of the double excitations n_double_selectors = number of double excitations in the selectors determinants .. c:var:: psi_selectors_coef_transp .. code:: text double precision, allocatable :: psi_selectors_coef_transp (N_states,psi_selectors_size) File: :file:`selectors.irp.f` Transposed psi_selectors .. c:var:: psi_selectors_diag_h_mat .. code:: text double precision, allocatable :: psi_selectors_diag_h_mat (psi_selectors_size) File: :file:`selectors.irp.f` Diagonal elements of the H matrix for each selectors .. c:var:: psi_selectors_size .. code:: text integer :: psi_selectors_size File: :file:`selectors.irp.f` Subroutines / functions ----------------------- .. c:function:: zmq_get_n_det_generators .. code:: text integer function zmq_get_N_det_generators(zmq_to_qp_run_socket, worker_id) File: :file:`zmq.irp.f_template_102` Get N_det_generators from the qp_run scheduler .. c:function:: zmq_get_n_det_selectors .. code:: text integer function zmq_get_N_det_selectors(zmq_to_qp_run_socket, worker_id) File: :file:`zmq.irp.f_template_102` Get N_det_selectors from the qp_run scheduler .. c:function:: zmq_put_n_det_generators .. code:: text integer function zmq_put_N_det_generators(zmq_to_qp_run_socket,worker_id) File: :file:`zmq.irp.f_template_102` Put N_det_generators on the qp_run scheduler .. c:function:: zmq_put_n_det_selectors .. code:: text integer function zmq_put_N_det_selectors(zmq_to_qp_run_socket,worker_id) File: :file:`zmq.irp.f_template_102` Put N_det_selectors on the qp_run scheduler