8040 lines
162 KiB
ReStructuredText
8040 lines
162 KiB
ReStructuredText
.. _module_determinants:
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.. program:: determinants
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.. default-role:: option
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============
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determinants
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============
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Contains everything for the computation of the Hamiltonian matrix elements in the basis of orthogonal Slater determinants built on a restricted spin-orbitals basis.
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The main providers for this module are:
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* :option:`determinants n_states`: number of states to be computed
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* :c:data:`psi_det`: list of determinants in the wave function used in many routines/providers of the |QP|.
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* :c:data:`psi_coef`: list of coefficients, for all :option:`determinants n_states` states, and all determinants.
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The main routines for this module are:
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* :c:func:`i_H_j`: computes the Hamiltonian matrix element between two arbitrary Slater determinants.
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* :c:func:`i_H_j_s2`: computes the Hamiltonian and (|S^2|) matrix element between two arbitrary Slater determinants.
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* :c:func:`i_H_j_verbose`: returns the decomposition in terms of one- and two-body components of the Hamiltonian matrix elements between two arbitrary Slater determinants. Also return the fermionic phase factor.
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* :c:func:`i_H_psi`: computes the Hamiltonian matrix element between an arbitrary Slater determinant and a wave function composed of a sum of arbitrary Slater determinants.
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For an example of how to use these routines and providers, take a look at :file:`example.irp.f`.
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EZFIO parameters
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----------------
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.. option:: n_det_max
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Maximum number of determinants in the wave function
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Default: 1000000
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.. option:: n_det_print_wf
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Maximum number of determinants to be printed with the program print_wf
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Default: 10000
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.. option:: n_states
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Number of states to consider
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Default: 1
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.. option:: read_wf
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If |true|, read the wave function from the |EZFIO| file
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Default: False
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.. option:: s2_eig
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Force the wave function to be an eigenfunction of |S^2|
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Default: True
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.. option:: used_weight
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Weight used in the calculation of the one-electron density matrix. 0: 1./(c_0^2), 1: 1/N_states, 2: input state-average weight, 3: 1/(Norm_L3(Psi))
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Default: 1
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.. option:: threshold_generators
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Thresholds on generators (fraction of the square of the norm)
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Default: 0.99
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.. option:: n_int
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Number of integers required to represent bitstrings (set in module :ref:`module_bitmask`)
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.. option:: bit_kind
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(set in module :ref:`module_bitmask`)
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.. option:: mo_label
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Label of the |MOs| on which the determinants are expressed
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.. option:: n_det
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Number of determinants in the current wave function
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.. option:: psi_coef
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Coefficients of the wave function
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.. option:: psi_det
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Determinants of the variational space
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.. option:: expected_s2
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Expected value of |S^2|
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.. option:: target_energy
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Energy that should be obtained when truncating the wave function (optional)
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Default: 0.
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.. option:: state_average_weight
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Weight of the states in state-average calculations.
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Providers
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---------
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.. c:var:: abs_psi_coef_max
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File : :file:`determinants/determinants.irp.f`
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.. code:: fortran
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double precision, allocatable :: psi_coef_max (N_states)
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double precision, allocatable :: psi_coef_min (N_states)
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double precision, allocatable :: abs_psi_coef_max (N_states)
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double precision, allocatable :: abs_psi_coef_min (N_states)
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Max and min values of the coefficients
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`mpi_master`
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* :c:data:`n_states`
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* :c:data:`psi_coef`
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.. c:var:: abs_psi_coef_min
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File : :file:`determinants/determinants.irp.f`
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.. code:: fortran
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double precision, allocatable :: psi_coef_max (N_states)
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double precision, allocatable :: psi_coef_min (N_states)
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double precision, allocatable :: abs_psi_coef_max (N_states)
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double precision, allocatable :: abs_psi_coef_min (N_states)
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Max and min values of the coefficients
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`mpi_master`
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* :c:data:`n_states`
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* :c:data:`psi_coef`
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.. c:var:: barycentric_electronic_energy
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File : :file:`determinants/energy.irp.f`
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.. code:: fortran
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double precision, allocatable :: barycentric_electronic_energy (N_states)
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:math:`E_n = \sum_i {c_i^{(n)}}^2 H_{ii}`
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`diagonal_h_matrix_on_psi_det`
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* :c:data:`n_det`
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* :c:data:`n_states`
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* :c:data:`psi_coef`
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Needed by:
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.. hlist::
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:columns: 3
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* :c:data:`pt2_e0_denominator`
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.. c:var:: c0_weight
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File : :file:`determinants/density_matrix.irp.f`
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.. code:: fortran
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double precision, allocatable :: c0_weight (N_states)
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Weight of the states in the selection : :math:`\frac{1}{c_0^2}` .
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`n_states`
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* :c:data:`psi_coef`
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Needed by:
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.. hlist::
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:columns: 3
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* :c:data:`selection_weight`
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* :c:data:`state_average_weight`
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.. c:var:: det_alpha_norm
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File : :file:`determinants/spindeterminants.irp.f`
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.. code:: fortran
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double precision, allocatable :: det_alpha_norm (N_det_alpha_unique)
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double precision, allocatable :: det_beta_norm (N_det_beta_unique)
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Norm of the :math:`\alpha` and :math:`\beta` spin determinants in the wave function:
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:math:`||D_\alpha||_i = \sum_j C_{ij}^2`
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`n_det`
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* :c:data:`n_states`
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* :c:data:`psi_bilinear_matrix_values`
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* :c:data:`psi_det_alpha_unique`
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* :c:data:`psi_det_beta_unique`
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* :c:data:`state_average_weight`
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.. c:var:: det_beta_norm
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File : :file:`determinants/spindeterminants.irp.f`
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.. code:: fortran
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double precision, allocatable :: det_alpha_norm (N_det_alpha_unique)
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double precision, allocatable :: det_beta_norm (N_det_beta_unique)
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Norm of the :math:`\alpha` and :math:`\beta` spin determinants in the wave function:
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:math:`||D_\alpha||_i = \sum_j C_{ij}^2`
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`n_det`
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* :c:data:`n_states`
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* :c:data:`psi_bilinear_matrix_values`
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* :c:data:`psi_det_alpha_unique`
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* :c:data:`psi_det_beta_unique`
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* :c:data:`state_average_weight`
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.. c:var:: det_to_occ_pattern
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File : :file:`determinants/occ_pattern.irp.f`
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.. code:: fortran
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integer, allocatable :: det_to_occ_pattern (N_det)
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Returns the index of the occupation pattern for each determinant
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`elec_alpha_num`
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* :c:data:`n_det`
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* :c:data:`n_int`
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* :c:data:`psi_det`
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* :c:data:`psi_occ_pattern`
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Needed by:
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.. hlist::
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:columns: 3
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* :c:data:`psi_occ_pattern_hii`
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* :c:data:`weight_occ_pattern`
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.. c:var:: diagonal_h_matrix_on_psi_det
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File : :file:`determinants/energy.irp.f`
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.. code:: fortran
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double precision, allocatable :: diagonal_h_matrix_on_psi_det (N_det)
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Diagonal of the Hamiltonian ordered as psi_det
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`elec_num`
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* :c:data:`n_det`
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* :c:data:`n_int`
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* :c:data:`psi_det`
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* :c:data:`ref_bitmask`
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* :c:data:`ref_bitmask_energy`
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Needed by:
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.. hlist::
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:columns: 3
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* :c:data:`barycentric_electronic_energy`
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.. c:var:: double_exc_bitmask
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File : :file:`determinants/determinants_bitmasks.irp.f`
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.. code:: fortran
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integer(bit_kind), allocatable :: double_exc_bitmask (N_int,4,N_double_exc_bitmasks)
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double_exc_bitmask(:,1,i) is the bitmask for holes of excitation 1
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double_exc_bitmask(:,2,i) is the bitmask for particles of excitation 1
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double_exc_bitmask(:,3,i) is the bitmask for holes of excitation 2
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double_exc_bitmask(:,4,i) is the bitmask for particles of excitation 2
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for a given couple of hole/particle excitations i.
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`hf_bitmask`
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* :c:data:`n_double_exc_bitmasks`
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* :c:data:`n_int`
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.. c:var:: expected_s2
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File : :file:`determinants/s2.irp.f`
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.. code:: fortran
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double precision :: expected_s2
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Expected value of |S^2| : S*(S+1)
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`elec_alpha_num`
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* :c:data:`elec_beta_num`
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Needed by:
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.. hlist::
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:columns: 3
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* :c:data:`ci_electronic_energy`
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.. c:var:: fock_operator_closed_shell_ref_bitmask
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File : :file:`determinants/single_excitations.irp.f`
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.. code:: fortran
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double precision, allocatable :: fock_operator_closed_shell_ref_bitmask (mo_num,mo_num)
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`full_ijkl_bitmask`
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* :c:data:`mo_integrals_map`
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* :c:data:`mo_num`
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* :c:data:`mo_one_e_integrals`
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* :c:data:`mo_two_e_integrals_in_map`
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* :c:data:`n_int`
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* :c:data:`ref_closed_shell_bitmask`
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.. c:var:: fock_wee_closed_shell
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File : :file:`determinants/single_excitation_two_e.irp.f`
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.. code:: fortran
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double precision, allocatable :: fock_wee_closed_shell (mo_num,mo_num)
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`full_ijkl_bitmask`
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* :c:data:`mo_integrals_map`
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* :c:data:`mo_num`
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* :c:data:`mo_two_e_integrals_in_map`
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* :c:data:`n_int`
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* :c:data:`ref_closed_shell_bitmask`
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.. c:var:: h_apply_buffer_allocated
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File : :file:`determinants/h_apply.irp.f`
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.. code:: fortran
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logical :: h_apply_buffer_allocated
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integer(omp_lock_kind), allocatable :: h_apply_buffer_lock (64,0:nproc-1)
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Buffer of determinants/coefficients/perturbative energy for H_apply.
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Uninitialized. Filled by H_apply subroutines.
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`n_det`
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* :c:data:`n_int`
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* :c:data:`n_states`
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* :c:data:`nproc`
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.. c:var:: h_apply_buffer_lock
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File : :file:`determinants/h_apply.irp.f`
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.. code:: fortran
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logical :: h_apply_buffer_allocated
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integer(omp_lock_kind), allocatable :: h_apply_buffer_lock (64,0:nproc-1)
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Buffer of determinants/coefficients/perturbative energy for H_apply.
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Uninitialized. Filled by H_apply subroutines.
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`n_det`
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* :c:data:`n_int`
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* :c:data:`n_states`
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* :c:data:`nproc`
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||
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.. c:var:: h_matrix_all_dets
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||
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File : :file:`determinants/utils.irp.f`
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.. code:: fortran
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double precision, allocatable :: h_matrix_all_dets (N_det,N_det)
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|H| matrix on the basis of the Slater determinants defined by psi_det
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Needs:
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||
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.. hlist::
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:columns: 3
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* :c:data:`big_array_coulomb_integrals`
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* :c:data:`big_array_coulomb_integrals`
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||
* :c:data:`mo_integrals_map`
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* :c:data:`mo_two_e_integrals_in_map`
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* :c:data:`n_det`
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* :c:data:`n_int`
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||
* :c:data:`psi_det`
|
||
|
||
Needed by:
|
||
|
||
.. hlist::
|
||
:columns: 3
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||
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||
* :c:data:`ci_electronic_energy`
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||
* :c:data:`psi_energy`
|
||
|
||
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||
.. c:var:: h_matrix_cas
|
||
|
||
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||
File : :file:`determinants/psi_cas.irp.f`
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||
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.. code:: fortran
|
||
|
||
double precision, allocatable :: h_matrix_cas (N_det_cas,N_det_cas)
|
||
|
||
|
||
|
||
Needs:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`big_array_coulomb_integrals`
|
||
* :c:data:`big_array_coulomb_integrals`
|
||
* :c:data:`mo_integrals_map`
|
||
* :c:data:`mo_two_e_integrals_in_map`
|
||
* :c:data:`n_int`
|
||
* :c:data:`psi_cas`
|
||
|
||
Needed by:
|
||
|
||
.. hlist::
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||
:columns: 3
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||
|
||
* :c:data:`psi_cas_energy`
|
||
* :c:data:`psi_coef_cas_diagonalized`
|
||
|
||
|
||
.. c:var:: idx_cas
|
||
|
||
|
||
File : :file:`determinants/psi_cas.irp.f`
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||
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||
.. code:: fortran
|
||
|
||
integer(bit_kind), allocatable :: psi_cas (N_int,2,psi_det_size)
|
||
double precision, allocatable :: psi_cas_coef (psi_det_size,n_states)
|
||
integer, allocatable :: idx_cas (psi_det_size)
|
||
integer :: n_det_cas
|
||
|
||
|
||
|CAS| wave function, defined from the application of the |CAS| bitmask on the
|
||
determinants. idx_cas gives the indice of the |CAS| determinant in psi_det.
|
||
|
||
Needs:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`cas_bitmask`
|
||
* :c:data:`hf_bitmask`
|
||
* :c:data:`mpi_master`
|
||
* :c:data:`n_cas_bitmask`
|
||
* :c:data:`n_det`
|
||
* :c:data:`n_int`
|
||
* :c:data:`n_states`
|
||
* :c:data:`psi_coef`
|
||
* :c:data:`psi_det`
|
||
* :c:data:`psi_det_size`
|
||
|
||
Needed by:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`h_matrix_cas`
|
||
* :c:data:`psi_cas_energy`
|
||
* :c:data:`psi_cas_sorted_bit`
|
||
* :c:data:`psi_coef_cas_diagonalized`
|
||
* :c:data:`psi_non_cas`
|
||
* :c:data:`psi_non_cas_sorted_bit`
|
||
|
||
|
||
.. c:var:: idx_non_cas
|
||
|
||
|
||
File : :file:`determinants/psi_cas.irp.f`
|
||
|
||
.. code:: fortran
|
||
|
||
integer(bit_kind), allocatable :: psi_non_cas (N_int,2,psi_det_size)
|
||
double precision, allocatable :: psi_non_cas_coef (psi_det_size,n_states)
|
||
integer, allocatable :: idx_non_cas (psi_det_size)
|
||
integer :: n_det_non_cas
|
||
|
||
|
||
Set of determinants which are not part of the |CAS|, defined from the application
|
||
of the |CAS| bitmask on the determinants.
|
||
idx_non_cas gives the indice of the determinant in psi_det.
|
||
|
||
Needs:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`n_det`
|
||
* :c:data:`n_int`
|
||
* :c:data:`n_states`
|
||
* :c:data:`psi_cas`
|
||
* :c:data:`psi_coef`
|
||
* :c:data:`psi_det`
|
||
* :c:data:`psi_det_size`
|
||
|
||
Needed by:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`psi_non_cas_sorted_bit`
|
||
|
||
|
||
.. c:var:: max_degree_exc
|
||
|
||
|
||
File : :file:`determinants/determinants.irp.f`
|
||
|
||
.. code:: fortran
|
||
|
||
integer :: max_degree_exc
|
||
|
||
|
||
Maximum degree of excitation in the wave function with respect to the Hartree-Fock
|
||
determinant.
|
||
|
||
Needs:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`hf_bitmask`
|
||
* :c:data:`n_det`
|
||
* :c:data:`n_int`
|
||
* :c:data:`psi_det`
|
||
|
||
|
||
|
||
.. c:var:: n_det
|
||
|
||
|
||
File : :file:`determinants/determinants.irp.f`
|
||
|
||
.. code:: fortran
|
||
|
||
integer :: n_det
|
||
|
||
|
||
Number of determinants in the wave function
|
||
|
||
Needs:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`ezfio_filename`
|
||
* :c:data:`mo_label`
|
||
* :c:data:`mpi_master`
|
||
* :c:data:`nproc`
|
||
* :c:data:`read_wf`
|
||
|
||
Needed by:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`barycentric_electronic_energy`
|
||
* :c:data:`ci_electronic_energy`
|
||
* :c:data:`ci_energy`
|
||
* :c:data:`det_alpha_norm`
|
||
* :c:data:`det_to_occ_pattern`
|
||
* :c:data:`diag_algorithm`
|
||
* :c:data:`diagonal_h_matrix_on_psi_det`
|
||
* :c:data:`dressed_column_idx`
|
||
* :c:data:`dressing_column_h`
|
||
* :c:data:`extrapolated_energy`
|
||
* :c:data:`h_apply_buffer_allocated`
|
||
* :c:data:`h_matrix_all_dets`
|
||
* :c:data:`max_degree_exc`
|
||
* :c:data:`n_det_generators`
|
||
* :c:data:`n_det_selectors`
|
||
* :c:data:`one_e_dm_mo_alpha`
|
||
* :c:data:`psi_average_norm_contrib`
|
||
* :c:data:`psi_bilinear_matrix`
|
||
* :c:data:`psi_bilinear_matrix_columns_loc`
|
||
* :c:data:`psi_bilinear_matrix_order_reverse`
|
||
* :c:data:`psi_bilinear_matrix_order_transp_reverse`
|
||
* :c:data:`psi_bilinear_matrix_transp_rows_loc`
|
||
* :c:data:`psi_bilinear_matrix_transp_values`
|
||
* :c:data:`psi_bilinear_matrix_values`
|
||
* :c:data:`psi_cas`
|
||
* :c:data:`psi_coef`
|
||
* :c:data:`psi_det`
|
||
* :c:data:`psi_det_alpha`
|
||
* :c:data:`psi_det_alpha_unique`
|
||
* :c:data:`psi_det_beta`
|
||
* :c:data:`psi_det_beta_unique`
|
||
* :c:data:`psi_det_generators`
|
||
* :c:data:`psi_det_hii`
|
||
* :c:data:`psi_det_sorted`
|
||
* :c:data:`psi_det_sorted_bit`
|
||
* :c:data:`psi_energy`
|
||
* :c:data:`psi_energy_two_e`
|
||
* :c:data:`psi_non_cas`
|
||
* :c:data:`psi_occ_pattern`
|
||
* :c:data:`psi_occ_pattern_hii`
|
||
* :c:data:`s2_matrix_all_dets`
|
||
* :c:data:`s2_values`
|
||
* :c:data:`weight_occ_pattern`
|
||
|
||
|
||
.. c:var:: n_det_alpha_unique
|
||
|
||
|
||
File : :file:`determinants/spindeterminants.irp.f_template_144`
|
||
|
||
.. code:: fortran
|
||
|
||
integer(bit_kind), allocatable :: psi_det_alpha_unique (N_int,psi_det_size)
|
||
integer :: n_det_alpha_unique
|
||
|
||
|
||
Unique :math:`\alpha` determinants
|
||
|
||
Needs:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`mpi_master`
|
||
* :c:data:`n_det`
|
||
* :c:data:`n_int`
|
||
* :c:data:`psi_det_alpha`
|
||
* :c:data:`psi_det_size`
|
||
|
||
Needed by:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`det_alpha_norm`
|
||
* :c:data:`one_e_dm_mo_alpha`
|
||
* :c:data:`psi_bilinear_matrix`
|
||
* :c:data:`psi_bilinear_matrix_transp_rows_loc`
|
||
* :c:data:`psi_bilinear_matrix_values`
|
||
* :c:data:`singles_alpha_csc`
|
||
* :c:data:`singles_alpha_csc_idx`
|
||
|
||
|
||
.. c:var:: n_det_beta_unique
|
||
|
||
|
||
File : :file:`determinants/spindeterminants.irp.f_template_144`
|
||
|
||
.. code:: fortran
|
||
|
||
integer(bit_kind), allocatable :: psi_det_beta_unique (N_int,psi_det_size)
|
||
integer :: n_det_beta_unique
|
||
|
||
|
||
Unique :math:`\beta` determinants
|
||
|
||
Needs:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`mpi_master`
|
||
* :c:data:`n_det`
|
||
* :c:data:`n_int`
|
||
* :c:data:`psi_det_beta`
|
||
* :c:data:`psi_det_size`
|
||
|
||
Needed by:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`det_alpha_norm`
|
||
* :c:data:`one_e_dm_mo_alpha`
|
||
* :c:data:`psi_bilinear_matrix`
|
||
* :c:data:`psi_bilinear_matrix_columns_loc`
|
||
* :c:data:`psi_bilinear_matrix_transp_values`
|
||
* :c:data:`psi_bilinear_matrix_values`
|
||
* :c:data:`singles_beta_csc`
|
||
* :c:data:`singles_beta_csc_idx`
|
||
|
||
|
||
.. c:var:: n_det_cas
|
||
|
||
|
||
File : :file:`determinants/psi_cas.irp.f`
|
||
|
||
.. code:: fortran
|
||
|
||
integer(bit_kind), allocatable :: psi_cas (N_int,2,psi_det_size)
|
||
double precision, allocatable :: psi_cas_coef (psi_det_size,n_states)
|
||
integer, allocatable :: idx_cas (psi_det_size)
|
||
integer :: n_det_cas
|
||
|
||
|
||
|CAS| wave function, defined from the application of the |CAS| bitmask on the
|
||
determinants. idx_cas gives the indice of the |CAS| determinant in psi_det.
|
||
|
||
Needs:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`cas_bitmask`
|
||
* :c:data:`hf_bitmask`
|
||
* :c:data:`mpi_master`
|
||
* :c:data:`n_cas_bitmask`
|
||
* :c:data:`n_det`
|
||
* :c:data:`n_int`
|
||
* :c:data:`n_states`
|
||
* :c:data:`psi_coef`
|
||
* :c:data:`psi_det`
|
||
* :c:data:`psi_det_size`
|
||
|
||
Needed by:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`h_matrix_cas`
|
||
* :c:data:`psi_cas_energy`
|
||
* :c:data:`psi_cas_sorted_bit`
|
||
* :c:data:`psi_coef_cas_diagonalized`
|
||
* :c:data:`psi_non_cas`
|
||
* :c:data:`psi_non_cas_sorted_bit`
|
||
|
||
|
||
.. c:var:: n_det_non_cas
|
||
|
||
|
||
File : :file:`determinants/psi_cas.irp.f`
|
||
|
||
.. code:: fortran
|
||
|
||
integer(bit_kind), allocatable :: psi_non_cas (N_int,2,psi_det_size)
|
||
double precision, allocatable :: psi_non_cas_coef (psi_det_size,n_states)
|
||
integer, allocatable :: idx_non_cas (psi_det_size)
|
||
integer :: n_det_non_cas
|
||
|
||
|
||
Set of determinants which are not part of the |CAS|, defined from the application
|
||
of the |CAS| bitmask on the determinants.
|
||
idx_non_cas gives the indice of the determinant in psi_det.
|
||
|
||
Needs:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`n_det`
|
||
* :c:data:`n_int`
|
||
* :c:data:`n_states`
|
||
* :c:data:`psi_cas`
|
||
* :c:data:`psi_coef`
|
||
* :c:data:`psi_det`
|
||
* :c:data:`psi_det_size`
|
||
|
||
Needed by:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`psi_non_cas_sorted_bit`
|
||
|
||
|
||
.. c:var:: n_double_exc_bitmasks
|
||
|
||
|
||
File : :file:`determinants/determinants_bitmasks.irp.f`
|
||
|
||
.. code:: fortran
|
||
|
||
integer :: n_double_exc_bitmasks
|
||
|
||
|
||
Number of double excitation bitmasks
|
||
|
||
Needed by:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`double_exc_bitmask`
|
||
|
||
|
||
.. c:var:: n_occ_pattern
|
||
|
||
|
||
File : :file:`determinants/occ_pattern.irp.f`
|
||
|
||
.. code:: fortran
|
||
|
||
integer(bit_kind), allocatable :: psi_occ_pattern (N_int,2,psi_det_size)
|
||
integer :: n_occ_pattern
|
||
|
||
|
||
Array of the occ_patterns present in the wave function.
|
||
|
||
psi_occ_pattern(:,1,j) = j-th occ_pattern of the wave function : represents all the single occupations
|
||
|
||
psi_occ_pattern(:,2,j) = j-th occ_pattern of the wave function : represents all the double occupations
|
||
|
||
The occ patterns are sorted by :c:func:`occ_pattern_search_key`
|
||
|
||
Needs:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`elec_alpha_num`
|
||
* :c:data:`n_det`
|
||
* :c:data:`n_int`
|
||
* :c:data:`psi_det`
|
||
* :c:data:`psi_det_size`
|
||
|
||
Needed by:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`det_to_occ_pattern`
|
||
* :c:data:`psi_occ_pattern_hii`
|
||
* :c:data:`weight_occ_pattern`
|
||
|
||
|
||
.. c:var:: n_single_exc_bitmasks
|
||
|
||
|
||
File : :file:`determinants/determinants_bitmasks.irp.f`
|
||
|
||
.. code:: fortran
|
||
|
||
integer :: n_single_exc_bitmasks
|
||
|
||
|
||
Number of single excitation bitmasks
|
||
|
||
Needed by:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`single_exc_bitmask`
|
||
|
||
|
||
.. c:var:: one_e_dm_ao_alpha
|
||
|
||
|
||
File : :file:`determinants/density_matrix.irp.f`
|
||
|
||
.. code:: fortran
|
||
|
||
double precision, allocatable :: one_e_dm_ao_alpha (ao_num,ao_num)
|
||
double precision, allocatable :: one_e_dm_ao_beta (ao_num,ao_num)
|
||
|
||
|
||
One body density matrix on the |AO| basis : :math:`\rho_{AO}(\alpha), \rho_{AO}(\beta)` .
|
||
|
||
Needs:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`ao_num`
|
||
* :c:data:`mo_coef`
|
||
* :c:data:`mo_num`
|
||
* :c:data:`one_e_dm_mo_alpha_average`
|
||
|
||
|
||
|
||
.. c:var:: one_e_dm_ao_beta
|
||
|
||
|
||
File : :file:`determinants/density_matrix.irp.f`
|
||
|
||
.. code:: fortran
|
||
|
||
double precision, allocatable :: one_e_dm_ao_alpha (ao_num,ao_num)
|
||
double precision, allocatable :: one_e_dm_ao_beta (ao_num,ao_num)
|
||
|
||
|
||
One body density matrix on the |AO| basis : :math:`\rho_{AO}(\alpha), \rho_{AO}(\beta)` .
|
||
|
||
Needs:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`ao_num`
|
||
* :c:data:`mo_coef`
|
||
* :c:data:`mo_num`
|
||
* :c:data:`one_e_dm_mo_alpha_average`
|
||
|
||
|
||
|
||
.. c:var:: one_e_dm_dagger_mo_spin_index
|
||
|
||
|
||
File : :file:`determinants/density_matrix.irp.f`
|
||
|
||
.. code:: fortran
|
||
|
||
double precision, allocatable :: one_e_dm_dagger_mo_spin_index (mo_num,mo_num,N_states,2)
|
||
|
||
|
||
|
||
Needs:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`mo_num`
|
||
* :c:data:`n_states`
|
||
* :c:data:`one_e_dm_mo_alpha`
|
||
|
||
|
||
|
||
.. c:var:: one_e_dm_mo
|
||
|
||
|
||
File : :file:`determinants/density_matrix.irp.f`
|
||
|
||
.. code:: fortran
|
||
|
||
double precision, allocatable :: one_e_dm_mo (mo_num,mo_num)
|
||
|
||
|
||
One-body density matrix
|
||
|
||
Needs:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`mo_num`
|
||
* :c:data:`one_e_dm_mo_alpha_average`
|
||
|
||
|
||
|
||
.. c:var:: one_e_dm_mo_alpha
|
||
|
||
|
||
File : :file:`determinants/density_matrix.irp.f`
|
||
|
||
.. code:: fortran
|
||
|
||
double precision, allocatable :: one_e_dm_mo_alpha (mo_num,mo_num,N_states)
|
||
double precision, allocatable :: one_e_dm_mo_beta (mo_num,mo_num,N_states)
|
||
|
||
|
||
:math:`\alpha` and :math:`\beta` one-body density matrix for each state
|
||
|
||
Needs:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`elec_alpha_num`
|
||
* :c:data:`elec_beta_num`
|
||
* :c:data:`mo_num`
|
||
* :c:data:`n_det`
|
||
* :c:data:`n_int`
|
||
* :c:data:`n_states`
|
||
* :c:data:`psi_bilinear_matrix_transp_values`
|
||
* :c:data:`psi_bilinear_matrix_values`
|
||
* :c:data:`psi_det`
|
||
* :c:data:`psi_det_alpha_unique`
|
||
* :c:data:`psi_det_beta_unique`
|
||
|
||
Needed by:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`one_e_dm_dagger_mo_spin_index`
|
||
* :c:data:`one_e_dm_mo_alpha_average`
|
||
* :c:data:`one_e_dm_mo_diff`
|
||
* :c:data:`one_e_dm_mo_spin_index`
|
||
* :c:data:`psi_energy_h_core`
|
||
|
||
|
||
.. c:var:: one_e_dm_mo_alpha_average
|
||
|
||
|
||
File : :file:`determinants/density_matrix.irp.f`
|
||
|
||
.. code:: fortran
|
||
|
||
double precision, allocatable :: one_e_dm_mo_alpha_average (mo_num,mo_num)
|
||
double precision, allocatable :: one_e_dm_mo_beta_average (mo_num,mo_num)
|
||
|
||
|
||
:math:`\alpha` and :math:`\beta` one-body density matrix for each state
|
||
|
||
Needs:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`mo_num`
|
||
* :c:data:`n_states`
|
||
* :c:data:`one_e_dm_mo_alpha`
|
||
* :c:data:`state_average_weight`
|
||
|
||
Needed by:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`one_e_dm_ao_alpha`
|
||
* :c:data:`one_e_dm_mo`
|
||
* :c:data:`one_e_spin_density_mo`
|
||
|
||
|
||
.. c:var:: one_e_dm_mo_beta
|
||
|
||
|
||
File : :file:`determinants/density_matrix.irp.f`
|
||
|
||
.. code:: fortran
|
||
|
||
double precision, allocatable :: one_e_dm_mo_alpha (mo_num,mo_num,N_states)
|
||
double precision, allocatable :: one_e_dm_mo_beta (mo_num,mo_num,N_states)
|
||
|
||
|
||
:math:`\alpha` and :math:`\beta` one-body density matrix for each state
|
||
|
||
Needs:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`elec_alpha_num`
|
||
* :c:data:`elec_beta_num`
|
||
* :c:data:`mo_num`
|
||
* :c:data:`n_det`
|
||
* :c:data:`n_int`
|
||
* :c:data:`n_states`
|
||
* :c:data:`psi_bilinear_matrix_transp_values`
|
||
* :c:data:`psi_bilinear_matrix_values`
|
||
* :c:data:`psi_det`
|
||
* :c:data:`psi_det_alpha_unique`
|
||
* :c:data:`psi_det_beta_unique`
|
||
|
||
Needed by:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`one_e_dm_dagger_mo_spin_index`
|
||
* :c:data:`one_e_dm_mo_alpha_average`
|
||
* :c:data:`one_e_dm_mo_diff`
|
||
* :c:data:`one_e_dm_mo_spin_index`
|
||
* :c:data:`psi_energy_h_core`
|
||
|
||
|
||
.. c:var:: one_e_dm_mo_beta_average
|
||
|
||
|
||
File : :file:`determinants/density_matrix.irp.f`
|
||
|
||
.. code:: fortran
|
||
|
||
double precision, allocatable :: one_e_dm_mo_alpha_average (mo_num,mo_num)
|
||
double precision, allocatable :: one_e_dm_mo_beta_average (mo_num,mo_num)
|
||
|
||
|
||
:math:`\alpha` and :math:`\beta` one-body density matrix for each state
|
||
|
||
Needs:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`mo_num`
|
||
* :c:data:`n_states`
|
||
* :c:data:`one_e_dm_mo_alpha`
|
||
* :c:data:`state_average_weight`
|
||
|
||
Needed by:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`one_e_dm_ao_alpha`
|
||
* :c:data:`one_e_dm_mo`
|
||
* :c:data:`one_e_spin_density_mo`
|
||
|
||
|
||
.. c:var:: one_e_dm_mo_diff
|
||
|
||
|
||
File : :file:`determinants/density_matrix.irp.f`
|
||
|
||
.. code:: fortran
|
||
|
||
double precision, allocatable :: one_e_dm_mo_diff (mo_num,mo_num,2:N_states)
|
||
|
||
|
||
Difference of the one-body density matrix with respect to the ground state
|
||
|
||
Needs:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`mo_num`
|
||
* :c:data:`n_states`
|
||
* :c:data:`one_e_dm_mo_alpha`
|
||
|
||
|
||
|
||
.. c:var:: one_e_dm_mo_spin_index
|
||
|
||
|
||
File : :file:`determinants/density_matrix.irp.f`
|
||
|
||
.. code:: fortran
|
||
|
||
double precision, allocatable :: one_e_dm_mo_spin_index (mo_num,mo_num,N_states,2)
|
||
|
||
|
||
|
||
Needs:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`mo_num`
|
||
* :c:data:`n_states`
|
||
* :c:data:`one_e_dm_mo_alpha`
|
||
|
||
|
||
|
||
.. c:var:: one_e_spin_density_ao
|
||
|
||
|
||
File : :file:`determinants/density_matrix.irp.f`
|
||
|
||
.. code:: fortran
|
||
|
||
double precision, allocatable :: one_e_spin_density_ao (ao_num,ao_num)
|
||
|
||
|
||
One body spin density matrix on the |AO| basis : :math:`\rho_{AO}(\alpha) - \rho_{AO}(\beta)`
|
||
|
||
Needs:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`ao_num`
|
||
* :c:data:`mo_coef`
|
||
* :c:data:`mo_num`
|
||
* :c:data:`one_e_spin_density_mo`
|
||
|
||
|
||
|
||
.. c:var:: one_e_spin_density_mo
|
||
|
||
|
||
File : :file:`determinants/density_matrix.irp.f`
|
||
|
||
.. code:: fortran
|
||
|
||
double precision, allocatable :: one_e_spin_density_mo (mo_num,mo_num)
|
||
|
||
|
||
:math:`\rho(\alpha) - \rho(\beta)`
|
||
|
||
Needs:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`mo_num`
|
||
* :c:data:`one_e_dm_mo_alpha_average`
|
||
|
||
Needed by:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`one_e_spin_density_ao`
|
||
|
||
|
||
.. c:var:: psi_average_norm_contrib
|
||
|
||
|
||
File : :file:`determinants/determinants.irp.f`
|
||
|
||
.. code:: fortran
|
||
|
||
double precision, allocatable :: psi_average_norm_contrib (psi_det_size)
|
||
|
||
|
||
Contribution of determinants to the state-averaged density.
|
||
|
||
Needs:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`n_det`
|
||
* :c:data:`n_states`
|
||
* :c:data:`psi_coef`
|
||
* :c:data:`psi_det_size`
|
||
* :c:data:`state_average_weight`
|
||
|
||
Needed by:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`psi_det_sorted`
|
||
|
||
|
||
.. c:var:: psi_average_norm_contrib_sorted
|
||
|
||
|
||
File : :file:`determinants/determinants.irp.f`
|
||
|
||
.. code:: fortran
|
||
|
||
integer(bit_kind), allocatable :: psi_det_sorted (N_int,2,psi_det_size)
|
||
double precision, allocatable :: psi_coef_sorted (psi_det_size,N_states)
|
||
double precision, allocatable :: psi_average_norm_contrib_sorted (psi_det_size)
|
||
integer, allocatable :: psi_det_sorted_order (psi_det_size)
|
||
|
||
|
||
Wave function sorted by determinants contribution to the norm (state-averaged)
|
||
|
||
psi_det_sorted_order(i) -> k : index in psi_det
|
||
|
||
Needs:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`n_det`
|
||
* :c:data:`n_int`
|
||
* :c:data:`n_states`
|
||
* :c:data:`psi_average_norm_contrib`
|
||
* :c:data:`psi_coef`
|
||
* :c:data:`psi_det`
|
||
* :c:data:`psi_det_size`
|
||
|
||
Needed by:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`n_det_generators`
|
||
* :c:data:`n_det_selectors`
|
||
* :c:data:`psi_det_generators`
|
||
* :c:data:`psi_det_sorted_gen`
|
||
* :c:data:`psi_selectors`
|
||
|
||
|
||
.. c:var:: psi_bilinear_matrix
|
||
|
||
|
||
File : :file:`determinants/spindeterminants.irp.f`
|
||
|
||
.. code:: fortran
|
||
|
||
double precision, allocatable :: psi_bilinear_matrix (N_det_alpha_unique,N_det_beta_unique,N_states)
|
||
|
||
|
||
Coefficient matrix if the wave function is expressed in a bilinear form :
|
||
|
||
:math:`D_\alpha^\dagger.C.D_\beta`
|
||
|
||
Needs:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`n_det`
|
||
* :c:data:`n_states`
|
||
* :c:data:`psi_bilinear_matrix_values`
|
||
* :c:data:`psi_det_alpha_unique`
|
||
* :c:data:`psi_det_beta_unique`
|
||
|
||
|
||
|
||
.. c:var:: psi_bilinear_matrix_columns
|
||
|
||
|
||
File : :file:`determinants/spindeterminants.irp.f`
|
||
|
||
.. code:: fortran
|
||
|
||
double precision, allocatable :: psi_bilinear_matrix_values (N_det,N_states)
|
||
integer, allocatable :: psi_bilinear_matrix_rows (N_det)
|
||
integer, allocatable :: psi_bilinear_matrix_columns (N_det)
|
||
integer, allocatable :: psi_bilinear_matrix_order (N_det)
|
||
|
||
|
||
Sparse coefficient matrix if the wave function is expressed in a bilinear form :
|
||
:math:`D_\alpha^\dagger.C.D_\beta`
|
||
|
||
Rows are :math:`\alpha` determinants and columns are :math:`\beta` .
|
||
|
||
Order refers to psi_det
|
||
|
||
Needs:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`n_det`
|
||
* :c:data:`n_int`
|
||
* :c:data:`n_states`
|
||
* :c:data:`psi_coef`
|
||
* :c:data:`psi_det_sorted_bit`
|
||
* :c:data:`psi_det`
|
||
* :c:data:`psi_det_alpha_unique`
|
||
* :c:data:`psi_det_beta_unique`
|
||
|
||
Needed by:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`det_alpha_norm`
|
||
* :c:data:`one_e_dm_mo_alpha`
|
||
* :c:data:`psi_bilinear_matrix`
|
||
* :c:data:`psi_bilinear_matrix_columns_loc`
|
||
* :c:data:`psi_bilinear_matrix_order_reverse`
|
||
* :c:data:`psi_bilinear_matrix_transp_values`
|
||
|
||
|
||
.. c:var:: psi_bilinear_matrix_columns_loc
|
||
|
||
|
||
File : :file:`determinants/spindeterminants.irp.f`
|
||
|
||
.. code:: fortran
|
||
|
||
integer, allocatable :: psi_bilinear_matrix_columns_loc (N_det_beta_unique+1)
|
||
|
||
|
||
Sparse coefficient matrix if the wave function is expressed in a bilinear form :
|
||
|
||
:math:`D_\alpha^\dagger.C.D_\beta`
|
||
|
||
Rows are :math:`\alpha` determinants and columns are :math:`\beta` .
|
||
|
||
Order refers to :c:data:`psi_det`
|
||
|
||
Needs:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`n_det`
|
||
* :c:data:`psi_bilinear_matrix_values`
|
||
* :c:data:`psi_det_beta_unique`
|
||
|
||
|
||
|
||
.. c:var:: psi_bilinear_matrix_order
|
||
|
||
|
||
File : :file:`determinants/spindeterminants.irp.f`
|
||
|
||
.. code:: fortran
|
||
|
||
double precision, allocatable :: psi_bilinear_matrix_values (N_det,N_states)
|
||
integer, allocatable :: psi_bilinear_matrix_rows (N_det)
|
||
integer, allocatable :: psi_bilinear_matrix_columns (N_det)
|
||
integer, allocatable :: psi_bilinear_matrix_order (N_det)
|
||
|
||
|
||
Sparse coefficient matrix if the wave function is expressed in a bilinear form :
|
||
:math:`D_\alpha^\dagger.C.D_\beta`
|
||
|
||
Rows are :math:`\alpha` determinants and columns are :math:`\beta` .
|
||
|
||
Order refers to psi_det
|
||
|
||
Needs:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`n_det`
|
||
* :c:data:`n_int`
|
||
* :c:data:`n_states`
|
||
* :c:data:`psi_coef`
|
||
* :c:data:`psi_det_sorted_bit`
|
||
* :c:data:`psi_det`
|
||
* :c:data:`psi_det_alpha_unique`
|
||
* :c:data:`psi_det_beta_unique`
|
||
|
||
Needed by:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`det_alpha_norm`
|
||
* :c:data:`one_e_dm_mo_alpha`
|
||
* :c:data:`psi_bilinear_matrix`
|
||
* :c:data:`psi_bilinear_matrix_columns_loc`
|
||
* :c:data:`psi_bilinear_matrix_order_reverse`
|
||
* :c:data:`psi_bilinear_matrix_transp_values`
|
||
|
||
|
||
.. c:var:: psi_bilinear_matrix_order_reverse
|
||
|
||
|
||
File : :file:`determinants/spindeterminants.irp.f`
|
||
|
||
.. code:: fortran
|
||
|
||
integer, allocatable :: psi_bilinear_matrix_order_reverse (N_det)
|
||
|
||
|
||
Order which allows to go from :c:data:`psi_bilinear_matrix` to :c:data:`psi_det`
|
||
|
||
Needs:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`n_det`
|
||
* :c:data:`psi_bilinear_matrix_values`
|
||
|
||
|
||
|
||
.. c:var:: psi_bilinear_matrix_order_transp_reverse
|
||
|
||
|
||
File : :file:`determinants/spindeterminants.irp.f`
|
||
|
||
.. code:: fortran
|
||
|
||
integer, allocatable :: psi_bilinear_matrix_order_transp_reverse (N_det)
|
||
|
||
|
||
Order which allows to go from :c:data:`psi_bilinear_matrix_order_transp` to
|
||
:c:data:`psi_bilinear_matrix`
|
||
|
||
Needs:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`n_det`
|
||
* :c:data:`psi_bilinear_matrix_transp_values`
|
||
|
||
|
||
|
||
.. c:var:: psi_bilinear_matrix_rows
|
||
|
||
|
||
File : :file:`determinants/spindeterminants.irp.f`
|
||
|
||
.. code:: fortran
|
||
|
||
double precision, allocatable :: psi_bilinear_matrix_values (N_det,N_states)
|
||
integer, allocatable :: psi_bilinear_matrix_rows (N_det)
|
||
integer, allocatable :: psi_bilinear_matrix_columns (N_det)
|
||
integer, allocatable :: psi_bilinear_matrix_order (N_det)
|
||
|
||
|
||
Sparse coefficient matrix if the wave function is expressed in a bilinear form :
|
||
:math:`D_\alpha^\dagger.C.D_\beta`
|
||
|
||
Rows are :math:`\alpha` determinants and columns are :math:`\beta` .
|
||
|
||
Order refers to psi_det
|
||
|
||
Needs:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`n_det`
|
||
* :c:data:`n_int`
|
||
* :c:data:`n_states`
|
||
* :c:data:`psi_coef`
|
||
* :c:data:`psi_det_sorted_bit`
|
||
* :c:data:`psi_det`
|
||
* :c:data:`psi_det_alpha_unique`
|
||
* :c:data:`psi_det_beta_unique`
|
||
|
||
Needed by:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`det_alpha_norm`
|
||
* :c:data:`one_e_dm_mo_alpha`
|
||
* :c:data:`psi_bilinear_matrix`
|
||
* :c:data:`psi_bilinear_matrix_columns_loc`
|
||
* :c:data:`psi_bilinear_matrix_order_reverse`
|
||
* :c:data:`psi_bilinear_matrix_transp_values`
|
||
|
||
|
||
.. c:var:: psi_bilinear_matrix_transp_columns
|
||
|
||
|
||
File : :file:`determinants/spindeterminants.irp.f`
|
||
|
||
.. code:: fortran
|
||
|
||
double precision, allocatable :: psi_bilinear_matrix_transp_values (N_det,N_states)
|
||
integer, allocatable :: psi_bilinear_matrix_transp_rows (N_det)
|
||
integer, allocatable :: psi_bilinear_matrix_transp_columns (N_det)
|
||
integer, allocatable :: psi_bilinear_matrix_transp_order (N_det)
|
||
|
||
|
||
Transpose of :c:data:`psi_bilinear_matrix`
|
||
|
||
:math:`D_\beta^\dagger.C^\dagger.D_\alpha`
|
||
|
||
Rows are :math:`\alpha` determinants and columns are :math:`\beta` , but the matrix is stored in row major
|
||
format.
|
||
|
||
Needs:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`n_det`
|
||
* :c:data:`n_states`
|
||
* :c:data:`psi_bilinear_matrix_values`
|
||
* :c:data:`psi_det_sorted_bit`
|
||
* :c:data:`psi_det_beta_unique`
|
||
|
||
Needed by:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`one_e_dm_mo_alpha`
|
||
* :c:data:`psi_bilinear_matrix_order_transp_reverse`
|
||
* :c:data:`psi_bilinear_matrix_transp_rows_loc`
|
||
|
||
|
||
.. c:var:: psi_bilinear_matrix_transp_order
|
||
|
||
|
||
File : :file:`determinants/spindeterminants.irp.f`
|
||
|
||
.. code:: fortran
|
||
|
||
double precision, allocatable :: psi_bilinear_matrix_transp_values (N_det,N_states)
|
||
integer, allocatable :: psi_bilinear_matrix_transp_rows (N_det)
|
||
integer, allocatable :: psi_bilinear_matrix_transp_columns (N_det)
|
||
integer, allocatable :: psi_bilinear_matrix_transp_order (N_det)
|
||
|
||
|
||
Transpose of :c:data:`psi_bilinear_matrix`
|
||
|
||
:math:`D_\beta^\dagger.C^\dagger.D_\alpha`
|
||
|
||
Rows are :math:`\alpha` determinants and columns are :math:`\beta` , but the matrix is stored in row major
|
||
format.
|
||
|
||
Needs:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`n_det`
|
||
* :c:data:`n_states`
|
||
* :c:data:`psi_bilinear_matrix_values`
|
||
* :c:data:`psi_det_sorted_bit`
|
||
* :c:data:`psi_det_beta_unique`
|
||
|
||
Needed by:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`one_e_dm_mo_alpha`
|
||
* :c:data:`psi_bilinear_matrix_order_transp_reverse`
|
||
* :c:data:`psi_bilinear_matrix_transp_rows_loc`
|
||
|
||
|
||
.. c:var:: psi_bilinear_matrix_transp_rows
|
||
|
||
|
||
File : :file:`determinants/spindeterminants.irp.f`
|
||
|
||
.. code:: fortran
|
||
|
||
double precision, allocatable :: psi_bilinear_matrix_transp_values (N_det,N_states)
|
||
integer, allocatable :: psi_bilinear_matrix_transp_rows (N_det)
|
||
integer, allocatable :: psi_bilinear_matrix_transp_columns (N_det)
|
||
integer, allocatable :: psi_bilinear_matrix_transp_order (N_det)
|
||
|
||
|
||
Transpose of :c:data:`psi_bilinear_matrix`
|
||
|
||
:math:`D_\beta^\dagger.C^\dagger.D_\alpha`
|
||
|
||
Rows are :math:`\alpha` determinants and columns are :math:`\beta` , but the matrix is stored in row major
|
||
format.
|
||
|
||
Needs:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`n_det`
|
||
* :c:data:`n_states`
|
||
* :c:data:`psi_bilinear_matrix_values`
|
||
* :c:data:`psi_det_sorted_bit`
|
||
* :c:data:`psi_det_beta_unique`
|
||
|
||
Needed by:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`one_e_dm_mo_alpha`
|
||
* :c:data:`psi_bilinear_matrix_order_transp_reverse`
|
||
* :c:data:`psi_bilinear_matrix_transp_rows_loc`
|
||
|
||
|
||
.. c:var:: psi_bilinear_matrix_transp_rows_loc
|
||
|
||
|
||
File : :file:`determinants/spindeterminants.irp.f`
|
||
|
||
.. code:: fortran
|
||
|
||
integer, allocatable :: psi_bilinear_matrix_transp_rows_loc (N_det_alpha_unique+1)
|
||
|
||
|
||
Location of the columns in the :c:data:`psi_bilinear_matrix`
|
||
|
||
Needs:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`n_det`
|
||
* :c:data:`psi_bilinear_matrix_transp_values`
|
||
* :c:data:`psi_det_alpha_unique`
|
||
|
||
|
||
|
||
.. c:var:: psi_bilinear_matrix_transp_values
|
||
|
||
|
||
File : :file:`determinants/spindeterminants.irp.f`
|
||
|
||
.. code:: fortran
|
||
|
||
double precision, allocatable :: psi_bilinear_matrix_transp_values (N_det,N_states)
|
||
integer, allocatable :: psi_bilinear_matrix_transp_rows (N_det)
|
||
integer, allocatable :: psi_bilinear_matrix_transp_columns (N_det)
|
||
integer, allocatable :: psi_bilinear_matrix_transp_order (N_det)
|
||
|
||
|
||
Transpose of :c:data:`psi_bilinear_matrix`
|
||
|
||
:math:`D_\beta^\dagger.C^\dagger.D_\alpha`
|
||
|
||
Rows are :math:`\alpha` determinants and columns are :math:`\beta` , but the matrix is stored in row major
|
||
format.
|
||
|
||
Needs:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`n_det`
|
||
* :c:data:`n_states`
|
||
* :c:data:`psi_bilinear_matrix_values`
|
||
* :c:data:`psi_det_sorted_bit`
|
||
* :c:data:`psi_det_beta_unique`
|
||
|
||
Needed by:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`one_e_dm_mo_alpha`
|
||
* :c:data:`psi_bilinear_matrix_order_transp_reverse`
|
||
* :c:data:`psi_bilinear_matrix_transp_rows_loc`
|
||
|
||
|
||
.. c:var:: psi_bilinear_matrix_values
|
||
|
||
|
||
File : :file:`determinants/spindeterminants.irp.f`
|
||
|
||
.. code:: fortran
|
||
|
||
double precision, allocatable :: psi_bilinear_matrix_values (N_det,N_states)
|
||
integer, allocatable :: psi_bilinear_matrix_rows (N_det)
|
||
integer, allocatable :: psi_bilinear_matrix_columns (N_det)
|
||
integer, allocatable :: psi_bilinear_matrix_order (N_det)
|
||
|
||
|
||
Sparse coefficient matrix if the wave function is expressed in a bilinear form :
|
||
:math:`D_\alpha^\dagger.C.D_\beta`
|
||
|
||
Rows are :math:`\alpha` determinants and columns are :math:`\beta` .
|
||
|
||
Order refers to psi_det
|
||
|
||
Needs:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`n_det`
|
||
* :c:data:`n_int`
|
||
* :c:data:`n_states`
|
||
* :c:data:`psi_coef`
|
||
* :c:data:`psi_det_sorted_bit`
|
||
* :c:data:`psi_det`
|
||
* :c:data:`psi_det_alpha_unique`
|
||
* :c:data:`psi_det_beta_unique`
|
||
|
||
Needed by:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`det_alpha_norm`
|
||
* :c:data:`one_e_dm_mo_alpha`
|
||
* :c:data:`psi_bilinear_matrix`
|
||
* :c:data:`psi_bilinear_matrix_columns_loc`
|
||
* :c:data:`psi_bilinear_matrix_order_reverse`
|
||
* :c:data:`psi_bilinear_matrix_transp_values`
|
||
|
||
|
||
.. c:var:: psi_cas
|
||
|
||
|
||
File : :file:`determinants/psi_cas.irp.f`
|
||
|
||
.. code:: fortran
|
||
|
||
integer(bit_kind), allocatable :: psi_cas (N_int,2,psi_det_size)
|
||
double precision, allocatable :: psi_cas_coef (psi_det_size,n_states)
|
||
integer, allocatable :: idx_cas (psi_det_size)
|
||
integer :: n_det_cas
|
||
|
||
|
||
|CAS| wave function, defined from the application of the |CAS| bitmask on the
|
||
determinants. idx_cas gives the indice of the |CAS| determinant in psi_det.
|
||
|
||
Needs:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`cas_bitmask`
|
||
* :c:data:`hf_bitmask`
|
||
* :c:data:`mpi_master`
|
||
* :c:data:`n_cas_bitmask`
|
||
* :c:data:`n_det`
|
||
* :c:data:`n_int`
|
||
* :c:data:`n_states`
|
||
* :c:data:`psi_coef`
|
||
* :c:data:`psi_det`
|
||
* :c:data:`psi_det_size`
|
||
|
||
Needed by:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`h_matrix_cas`
|
||
* :c:data:`psi_cas_energy`
|
||
* :c:data:`psi_cas_sorted_bit`
|
||
* :c:data:`psi_coef_cas_diagonalized`
|
||
* :c:data:`psi_non_cas`
|
||
* :c:data:`psi_non_cas_sorted_bit`
|
||
|
||
|
||
.. c:var:: psi_cas_coef
|
||
|
||
|
||
File : :file:`determinants/psi_cas.irp.f`
|
||
|
||
.. code:: fortran
|
||
|
||
integer(bit_kind), allocatable :: psi_cas (N_int,2,psi_det_size)
|
||
double precision, allocatable :: psi_cas_coef (psi_det_size,n_states)
|
||
integer, allocatable :: idx_cas (psi_det_size)
|
||
integer :: n_det_cas
|
||
|
||
|
||
|CAS| wave function, defined from the application of the |CAS| bitmask on the
|
||
determinants. idx_cas gives the indice of the |CAS| determinant in psi_det.
|
||
|
||
Needs:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`cas_bitmask`
|
||
* :c:data:`hf_bitmask`
|
||
* :c:data:`mpi_master`
|
||
* :c:data:`n_cas_bitmask`
|
||
* :c:data:`n_det`
|
||
* :c:data:`n_int`
|
||
* :c:data:`n_states`
|
||
* :c:data:`psi_coef`
|
||
* :c:data:`psi_det`
|
||
* :c:data:`psi_det_size`
|
||
|
||
Needed by:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`h_matrix_cas`
|
||
* :c:data:`psi_cas_energy`
|
||
* :c:data:`psi_cas_sorted_bit`
|
||
* :c:data:`psi_coef_cas_diagonalized`
|
||
* :c:data:`psi_non_cas`
|
||
* :c:data:`psi_non_cas_sorted_bit`
|
||
|
||
|
||
.. c:var:: psi_cas_coef_sorted_bit
|
||
|
||
|
||
File : :file:`determinants/psi_cas.irp.f`
|
||
|
||
.. code:: fortran
|
||
|
||
integer(bit_kind), allocatable :: psi_cas_sorted_bit (N_int,2,psi_det_size)
|
||
double precision, allocatable :: psi_cas_coef_sorted_bit (psi_det_size,N_states)
|
||
|
||
|
||
|CAS| determinants sorted to accelerate the search of a random determinant in the wave
|
||
function.
|
||
|
||
Needs:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`n_int`
|
||
* :c:data:`n_states`
|
||
* :c:data:`psi_cas`
|
||
* :c:data:`psi_det_size`
|
||
|
||
|
||
|
||
.. c:var:: psi_cas_energy
|
||
|
||
|
||
File : :file:`determinants/psi_cas.irp.f`
|
||
|
||
.. code:: fortran
|
||
|
||
double precision, allocatable :: psi_cas_energy (N_states)
|
||
|
||
|
||
Variational energy of :math:`\Psi_{CAS}` , where :math:`\Psi_{CAS} = \sum_{I \in CAS} \I \rangle \langle I | \Psi \rangle` .
|
||
|
||
Needs:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`h_matrix_cas`
|
||
* :c:data:`n_states`
|
||
* :c:data:`psi_cas`
|
||
|
||
|
||
|
||
.. c:var:: psi_cas_energy_diagonalized
|
||
|
||
|
||
File : :file:`determinants/psi_cas.irp.f`
|
||
|
||
.. code:: fortran
|
||
|
||
double precision, allocatable :: psi_coef_cas_diagonalized (N_det_cas,N_states)
|
||
double precision, allocatable :: psi_cas_energy_diagonalized (N_states)
|
||
|
||
|
||
|
||
Needs:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`h_matrix_cas`
|
||
* :c:data:`n_states`
|
||
* :c:data:`psi_cas`
|
||
|
||
|
||
|
||
.. c:var:: psi_cas_sorted_bit
|
||
|
||
|
||
File : :file:`determinants/psi_cas.irp.f`
|
||
|
||
.. code:: fortran
|
||
|
||
integer(bit_kind), allocatable :: psi_cas_sorted_bit (N_int,2,psi_det_size)
|
||
double precision, allocatable :: psi_cas_coef_sorted_bit (psi_det_size,N_states)
|
||
|
||
|
||
|CAS| determinants sorted to accelerate the search of a random determinant in the wave
|
||
function.
|
||
|
||
Needs:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`n_int`
|
||
* :c:data:`n_states`
|
||
* :c:data:`psi_cas`
|
||
* :c:data:`psi_det_size`
|
||
|
||
|
||
|
||
.. c:var:: psi_coef
|
||
|
||
|
||
File : :file:`determinants/determinants.irp.f`
|
||
|
||
.. code:: fortran
|
||
|
||
double precision, allocatable :: psi_coef (psi_det_size,N_states)
|
||
|
||
|
||
The wave function coefficients. Initialized with Hartree-Fock if the |EZFIO| file
|
||
is empty.
|
||
|
||
Needs:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`ezfio_filename`
|
||
* :c:data:`mo_label`
|
||
* :c:data:`mpi_master`
|
||
* :c:data:`n_det`
|
||
* :c:data:`n_states`
|
||
* :c:data:`psi_det_size`
|
||
* :c:data:`read_wf`
|
||
|
||
Needed by:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`barycentric_electronic_energy`
|
||
* :c:data:`c0_weight`
|
||
* :c:data:`ci_electronic_energy`
|
||
* :c:data:`dressed_column_idx`
|
||
* :c:data:`psi_average_norm_contrib`
|
||
* :c:data:`psi_bilinear_matrix_values`
|
||
* :c:data:`psi_cas`
|
||
* :c:data:`psi_coef_max`
|
||
* :c:data:`psi_det_sorted`
|
||
* :c:data:`psi_det_sorted_bit`
|
||
* :c:data:`psi_energy`
|
||
* :c:data:`psi_energy_two_e`
|
||
* :c:data:`psi_non_cas`
|
||
* :c:data:`pt2_e0_denominator`
|
||
* :c:data:`s2_values`
|
||
* :c:data:`weight_occ_pattern`
|
||
|
||
|
||
.. c:var:: psi_coef_cas_diagonalized
|
||
|
||
|
||
File : :file:`determinants/psi_cas.irp.f`
|
||
|
||
.. code:: fortran
|
||
|
||
double precision, allocatable :: psi_coef_cas_diagonalized (N_det_cas,N_states)
|
||
double precision, allocatable :: psi_cas_energy_diagonalized (N_states)
|
||
|
||
|
||
|
||
Needs:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`h_matrix_cas`
|
||
* :c:data:`n_states`
|
||
* :c:data:`psi_cas`
|
||
|
||
|
||
|
||
.. c:var:: psi_coef_max
|
||
|
||
|
||
File : :file:`determinants/determinants.irp.f`
|
||
|
||
.. code:: fortran
|
||
|
||
double precision, allocatable :: psi_coef_max (N_states)
|
||
double precision, allocatable :: psi_coef_min (N_states)
|
||
double precision, allocatable :: abs_psi_coef_max (N_states)
|
||
double precision, allocatable :: abs_psi_coef_min (N_states)
|
||
|
||
|
||
Max and min values of the coefficients
|
||
|
||
Needs:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`mpi_master`
|
||
* :c:data:`n_states`
|
||
* :c:data:`psi_coef`
|
||
|
||
|
||
|
||
.. c:var:: psi_coef_min
|
||
|
||
|
||
File : :file:`determinants/determinants.irp.f`
|
||
|
||
.. code:: fortran
|
||
|
||
double precision, allocatable :: psi_coef_max (N_states)
|
||
double precision, allocatable :: psi_coef_min (N_states)
|
||
double precision, allocatable :: abs_psi_coef_max (N_states)
|
||
double precision, allocatable :: abs_psi_coef_min (N_states)
|
||
|
||
|
||
Max and min values of the coefficients
|
||
|
||
Needs:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`mpi_master`
|
||
* :c:data:`n_states`
|
||
* :c:data:`psi_coef`
|
||
|
||
|
||
|
||
.. c:var:: psi_coef_sorted
|
||
|
||
|
||
File : :file:`determinants/determinants.irp.f`
|
||
|
||
.. code:: fortran
|
||
|
||
integer(bit_kind), allocatable :: psi_det_sorted (N_int,2,psi_det_size)
|
||
double precision, allocatable :: psi_coef_sorted (psi_det_size,N_states)
|
||
double precision, allocatable :: psi_average_norm_contrib_sorted (psi_det_size)
|
||
integer, allocatable :: psi_det_sorted_order (psi_det_size)
|
||
|
||
|
||
Wave function sorted by determinants contribution to the norm (state-averaged)
|
||
|
||
psi_det_sorted_order(i) -> k : index in psi_det
|
||
|
||
Needs:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`n_det`
|
||
* :c:data:`n_int`
|
||
* :c:data:`n_states`
|
||
* :c:data:`psi_average_norm_contrib`
|
||
* :c:data:`psi_coef`
|
||
* :c:data:`psi_det`
|
||
* :c:data:`psi_det_size`
|
||
|
||
Needed by:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`n_det_generators`
|
||
* :c:data:`n_det_selectors`
|
||
* :c:data:`psi_det_generators`
|
||
* :c:data:`psi_det_sorted_gen`
|
||
* :c:data:`psi_selectors`
|
||
|
||
|
||
.. c:var:: psi_coef_sorted_bit
|
||
|
||
|
||
File : :file:`determinants/determinants.irp.f`
|
||
|
||
.. code:: fortran
|
||
|
||
integer(bit_kind), allocatable :: psi_det_sorted_bit (N_int,2,psi_det_size)
|
||
double precision, allocatable :: psi_coef_sorted_bit (psi_det_size,N_states)
|
||
|
||
|
||
Determinants on which we apply :math:`\langle i|H|psi \rangle` for perturbation.
|
||
They are sorted by determinants interpreted as integers. Useful
|
||
to accelerate the search of a random determinant in the wave
|
||
function.
|
||
|
||
Needs:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`n_det`
|
||
* :c:data:`n_int`
|
||
* :c:data:`n_states`
|
||
* :c:data:`psi_coef`
|
||
* :c:data:`psi_det`
|
||
* :c:data:`psi_det_size`
|
||
|
||
Needed by:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`psi_bilinear_matrix_transp_values`
|
||
* :c:data:`psi_bilinear_matrix_values`
|
||
|
||
|
||
.. c:var:: psi_det
|
||
|
||
|
||
File : :file:`determinants/determinants.irp.f`
|
||
|
||
.. code:: fortran
|
||
|
||
integer(bit_kind), allocatable :: psi_det (N_int,2,psi_det_size)
|
||
|
||
|
||
The determinants of the wave function. Initialized with Hartree-Fock if the |EZFIO| file
|
||
is empty.
|
||
|
||
Needs:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`ezfio_filename`
|
||
* :c:data:`hf_bitmask`
|
||
* :c:data:`mo_coef`
|
||
* :c:data:`mo_label`
|
||
* :c:data:`mpi_master`
|
||
* :c:data:`n_det`
|
||
* :c:data:`n_int`
|
||
* :c:data:`psi_det_size`
|
||
* :c:data:`read_wf`
|
||
|
||
Needed by:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`ci_electronic_energy`
|
||
* :c:data:`det_to_occ_pattern`
|
||
* :c:data:`diagonal_h_matrix_on_psi_det`
|
||
* :c:data:`h_matrix_all_dets`
|
||
* :c:data:`max_degree_exc`
|
||
* :c:data:`one_e_dm_mo_alpha`
|
||
* :c:data:`psi_bilinear_matrix_values`
|
||
* :c:data:`psi_cas`
|
||
* :c:data:`psi_det_alpha`
|
||
* :c:data:`psi_det_beta`
|
||
* :c:data:`psi_det_hii`
|
||
* :c:data:`psi_det_sorted`
|
||
* :c:data:`psi_det_sorted_bit`
|
||
* :c:data:`psi_energy`
|
||
* :c:data:`psi_energy_two_e`
|
||
* :c:data:`psi_non_cas`
|
||
* :c:data:`psi_occ_pattern`
|
||
* :c:data:`s2_matrix_all_dets`
|
||
* :c:data:`s2_values`
|
||
|
||
|
||
.. c:var:: psi_det_alpha
|
||
|
||
|
||
File : :file:`determinants/spindeterminants.irp.f`
|
||
|
||
.. code:: fortran
|
||
|
||
integer(bit_kind), allocatable :: psi_det_alpha (N_int,psi_det_size)
|
||
|
||
|
||
List of :math:`\alpha` determinants of psi_det
|
||
|
||
Needs:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`n_det`
|
||
* :c:data:`n_int`
|
||
* :c:data:`psi_det`
|
||
* :c:data:`psi_det_size`
|
||
|
||
Needed by:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`psi_det_alpha_unique`
|
||
|
||
|
||
.. c:var:: psi_det_alpha_unique
|
||
|
||
|
||
File : :file:`determinants/spindeterminants.irp.f_template_144`
|
||
|
||
.. code:: fortran
|
||
|
||
integer(bit_kind), allocatable :: psi_det_alpha_unique (N_int,psi_det_size)
|
||
integer :: n_det_alpha_unique
|
||
|
||
|
||
Unique :math:`\alpha` determinants
|
||
|
||
Needs:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`mpi_master`
|
||
* :c:data:`n_det`
|
||
* :c:data:`n_int`
|
||
* :c:data:`psi_det_alpha`
|
||
* :c:data:`psi_det_size`
|
||
|
||
Needed by:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`det_alpha_norm`
|
||
* :c:data:`one_e_dm_mo_alpha`
|
||
* :c:data:`psi_bilinear_matrix`
|
||
* :c:data:`psi_bilinear_matrix_transp_rows_loc`
|
||
* :c:data:`psi_bilinear_matrix_values`
|
||
* :c:data:`singles_alpha_csc`
|
||
* :c:data:`singles_alpha_csc_idx`
|
||
|
||
|
||
.. c:var:: psi_det_beta
|
||
|
||
|
||
File : :file:`determinants/spindeterminants.irp.f`
|
||
|
||
.. code:: fortran
|
||
|
||
integer(bit_kind), allocatable :: psi_det_beta (N_int,psi_det_size)
|
||
|
||
|
||
List of :math:`\beta` determinants of psi_det
|
||
|
||
Needs:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`n_det`
|
||
* :c:data:`n_int`
|
||
* :c:data:`psi_det`
|
||
* :c:data:`psi_det_size`
|
||
|
||
Needed by:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`psi_det_beta_unique`
|
||
|
||
|
||
.. c:var:: psi_det_beta_unique
|
||
|
||
|
||
File : :file:`determinants/spindeterminants.irp.f_template_144`
|
||
|
||
.. code:: fortran
|
||
|
||
integer(bit_kind), allocatable :: psi_det_beta_unique (N_int,psi_det_size)
|
||
integer :: n_det_beta_unique
|
||
|
||
|
||
Unique :math:`\beta` determinants
|
||
|
||
Needs:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`mpi_master`
|
||
* :c:data:`n_det`
|
||
* :c:data:`n_int`
|
||
* :c:data:`psi_det_beta`
|
||
* :c:data:`psi_det_size`
|
||
|
||
Needed by:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`det_alpha_norm`
|
||
* :c:data:`one_e_dm_mo_alpha`
|
||
* :c:data:`psi_bilinear_matrix`
|
||
* :c:data:`psi_bilinear_matrix_columns_loc`
|
||
* :c:data:`psi_bilinear_matrix_transp_values`
|
||
* :c:data:`psi_bilinear_matrix_values`
|
||
* :c:data:`singles_beta_csc`
|
||
* :c:data:`singles_beta_csc_idx`
|
||
|
||
|
||
.. c:var:: psi_det_hii
|
||
|
||
|
||
File : :file:`determinants/determinants.irp.f`
|
||
|
||
.. code:: fortran
|
||
|
||
double precision, allocatable :: psi_det_hii (N_det)
|
||
|
||
|
||
:math:`\langle i|h|i \rangle` for all determinants.
|
||
|
||
Needs:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`elec_num`
|
||
* :c:data:`n_det`
|
||
* :c:data:`n_int`
|
||
* :c:data:`psi_det`
|
||
* :c:data:`ref_bitmask`
|
||
* :c:data:`ref_bitmask_energy`
|
||
|
||
Needed by:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`psi_occ_pattern_hii`
|
||
* :c:data:`pt2_e0_denominator`
|
||
|
||
|
||
.. c:var:: psi_det_size
|
||
|
||
|
||
File : :file:`determinants/determinants.irp.f`
|
||
|
||
.. code:: fortran
|
||
|
||
integer :: psi_det_size
|
||
|
||
|
||
Size of the psi_det and psi_coef arrays
|
||
|
||
Needs:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`ezfio_filename`
|
||
* :c:data:`mpi_master`
|
||
|
||
Needed by:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`psi_average_norm_contrib`
|
||
* :c:data:`psi_cas`
|
||
* :c:data:`psi_cas_sorted_bit`
|
||
* :c:data:`psi_coef`
|
||
* :c:data:`psi_det`
|
||
* :c:data:`psi_det_alpha`
|
||
* :c:data:`psi_det_alpha_unique`
|
||
* :c:data:`psi_det_beta`
|
||
* :c:data:`psi_det_beta_unique`
|
||
* :c:data:`psi_det_generators`
|
||
* :c:data:`psi_det_sorted`
|
||
* :c:data:`psi_det_sorted_bit`
|
||
* :c:data:`psi_det_sorted_gen`
|
||
* :c:data:`psi_energy`
|
||
* :c:data:`psi_energy_two_e`
|
||
* :c:data:`psi_non_cas`
|
||
* :c:data:`psi_non_cas_sorted_bit`
|
||
* :c:data:`psi_occ_pattern`
|
||
* :c:data:`psi_selectors_size`
|
||
* :c:data:`s2_values`
|
||
|
||
|
||
.. c:var:: psi_det_sorted
|
||
|
||
|
||
File : :file:`determinants/determinants.irp.f`
|
||
|
||
.. code:: fortran
|
||
|
||
integer(bit_kind), allocatable :: psi_det_sorted (N_int,2,psi_det_size)
|
||
double precision, allocatable :: psi_coef_sorted (psi_det_size,N_states)
|
||
double precision, allocatable :: psi_average_norm_contrib_sorted (psi_det_size)
|
||
integer, allocatable :: psi_det_sorted_order (psi_det_size)
|
||
|
||
|
||
Wave function sorted by determinants contribution to the norm (state-averaged)
|
||
|
||
psi_det_sorted_order(i) -> k : index in psi_det
|
||
|
||
Needs:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`n_det`
|
||
* :c:data:`n_int`
|
||
* :c:data:`n_states`
|
||
* :c:data:`psi_average_norm_contrib`
|
||
* :c:data:`psi_coef`
|
||
* :c:data:`psi_det`
|
||
* :c:data:`psi_det_size`
|
||
|
||
Needed by:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`n_det_generators`
|
||
* :c:data:`n_det_selectors`
|
||
* :c:data:`psi_det_generators`
|
||
* :c:data:`psi_det_sorted_gen`
|
||
* :c:data:`psi_selectors`
|
||
|
||
|
||
.. c:var:: psi_det_sorted_bit
|
||
|
||
|
||
File : :file:`determinants/determinants.irp.f`
|
||
|
||
.. code:: fortran
|
||
|
||
integer(bit_kind), allocatable :: psi_det_sorted_bit (N_int,2,psi_det_size)
|
||
double precision, allocatable :: psi_coef_sorted_bit (psi_det_size,N_states)
|
||
|
||
|
||
Determinants on which we apply :math:`\langle i|H|psi \rangle` for perturbation.
|
||
They are sorted by determinants interpreted as integers. Useful
|
||
to accelerate the search of a random determinant in the wave
|
||
function.
|
||
|
||
Needs:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`n_det`
|
||
* :c:data:`n_int`
|
||
* :c:data:`n_states`
|
||
* :c:data:`psi_coef`
|
||
* :c:data:`psi_det`
|
||
* :c:data:`psi_det_size`
|
||
|
||
Needed by:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`psi_bilinear_matrix_transp_values`
|
||
* :c:data:`psi_bilinear_matrix_values`
|
||
|
||
|
||
.. c:var:: psi_det_sorted_order
|
||
|
||
|
||
File : :file:`determinants/determinants.irp.f`
|
||
|
||
.. code:: fortran
|
||
|
||
integer(bit_kind), allocatable :: psi_det_sorted (N_int,2,psi_det_size)
|
||
double precision, allocatable :: psi_coef_sorted (psi_det_size,N_states)
|
||
double precision, allocatable :: psi_average_norm_contrib_sorted (psi_det_size)
|
||
integer, allocatable :: psi_det_sorted_order (psi_det_size)
|
||
|
||
|
||
Wave function sorted by determinants contribution to the norm (state-averaged)
|
||
|
||
psi_det_sorted_order(i) -> k : index in psi_det
|
||
|
||
Needs:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`n_det`
|
||
* :c:data:`n_int`
|
||
* :c:data:`n_states`
|
||
* :c:data:`psi_average_norm_contrib`
|
||
* :c:data:`psi_coef`
|
||
* :c:data:`psi_det`
|
||
* :c:data:`psi_det_size`
|
||
|
||
Needed by:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`n_det_generators`
|
||
* :c:data:`n_det_selectors`
|
||
* :c:data:`psi_det_generators`
|
||
* :c:data:`psi_det_sorted_gen`
|
||
* :c:data:`psi_selectors`
|
||
|
||
|
||
.. c:var:: psi_energy_h_core
|
||
|
||
|
||
File : :file:`determinants/psi_energy_mono_elec.irp.f`
|
||
|
||
.. code:: fortran
|
||
|
||
double precision, allocatable :: psi_energy_h_core (N_states)
|
||
|
||
|
||
psi_energy_h_core = :math:`\langle \Psi | h_{core} |\Psi \rangle`
|
||
|
||
computed using the :c:data:`one_e_dm_mo_alpha` +
|
||
:c:data:`one_e_dm_mo_beta` and :c:data:`mo_one_e_integrals`
|
||
|
||
Needs:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`elec_alpha_num`
|
||
* :c:data:`elec_beta_num`
|
||
* :c:data:`mo_num`
|
||
* :c:data:`mo_one_e_integrals`
|
||
* :c:data:`n_states`
|
||
* :c:data:`one_e_dm_mo_alpha`
|
||
|
||
|
||
|
||
.. c:var:: psi_non_cas
|
||
|
||
|
||
File : :file:`determinants/psi_cas.irp.f`
|
||
|
||
.. code:: fortran
|
||
|
||
integer(bit_kind), allocatable :: psi_non_cas (N_int,2,psi_det_size)
|
||
double precision, allocatable :: psi_non_cas_coef (psi_det_size,n_states)
|
||
integer, allocatable :: idx_non_cas (psi_det_size)
|
||
integer :: n_det_non_cas
|
||
|
||
|
||
Set of determinants which are not part of the |CAS|, defined from the application
|
||
of the |CAS| bitmask on the determinants.
|
||
idx_non_cas gives the indice of the determinant in psi_det.
|
||
|
||
Needs:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`n_det`
|
||
* :c:data:`n_int`
|
||
* :c:data:`n_states`
|
||
* :c:data:`psi_cas`
|
||
* :c:data:`psi_coef`
|
||
* :c:data:`psi_det`
|
||
* :c:data:`psi_det_size`
|
||
|
||
Needed by:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`psi_non_cas_sorted_bit`
|
||
|
||
|
||
.. c:var:: psi_non_cas_coef
|
||
|
||
|
||
File : :file:`determinants/psi_cas.irp.f`
|
||
|
||
.. code:: fortran
|
||
|
||
integer(bit_kind), allocatable :: psi_non_cas (N_int,2,psi_det_size)
|
||
double precision, allocatable :: psi_non_cas_coef (psi_det_size,n_states)
|
||
integer, allocatable :: idx_non_cas (psi_det_size)
|
||
integer :: n_det_non_cas
|
||
|
||
|
||
Set of determinants which are not part of the |CAS|, defined from the application
|
||
of the |CAS| bitmask on the determinants.
|
||
idx_non_cas gives the indice of the determinant in psi_det.
|
||
|
||
Needs:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`n_det`
|
||
* :c:data:`n_int`
|
||
* :c:data:`n_states`
|
||
* :c:data:`psi_cas`
|
||
* :c:data:`psi_coef`
|
||
* :c:data:`psi_det`
|
||
* :c:data:`psi_det_size`
|
||
|
||
Needed by:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`psi_non_cas_sorted_bit`
|
||
|
||
|
||
.. c:var:: psi_non_cas_coef_sorted_bit
|
||
|
||
|
||
File : :file:`determinants/psi_cas.irp.f`
|
||
|
||
.. code:: fortran
|
||
|
||
integer(bit_kind), allocatable :: psi_non_cas_sorted_bit (N_int,2,psi_det_size)
|
||
double precision, allocatable :: psi_non_cas_coef_sorted_bit (psi_det_size,N_states)
|
||
|
||
|
||
|CAS| determinants sorted to accelerate the search of a random determinant in the wave
|
||
function.
|
||
|
||
Needs:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`n_int`
|
||
* :c:data:`n_states`
|
||
* :c:data:`psi_cas`
|
||
* :c:data:`psi_det_size`
|
||
* :c:data:`psi_non_cas`
|
||
|
||
|
||
|
||
.. c:var:: psi_non_cas_sorted_bit
|
||
|
||
|
||
File : :file:`determinants/psi_cas.irp.f`
|
||
|
||
.. code:: fortran
|
||
|
||
integer(bit_kind), allocatable :: psi_non_cas_sorted_bit (N_int,2,psi_det_size)
|
||
double precision, allocatable :: psi_non_cas_coef_sorted_bit (psi_det_size,N_states)
|
||
|
||
|
||
|CAS| determinants sorted to accelerate the search of a random determinant in the wave
|
||
function.
|
||
|
||
Needs:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`n_int`
|
||
* :c:data:`n_states`
|
||
* :c:data:`psi_cas`
|
||
* :c:data:`psi_det_size`
|
||
* :c:data:`psi_non_cas`
|
||
|
||
|
||
|
||
.. c:var:: psi_occ_pattern
|
||
|
||
|
||
File : :file:`determinants/occ_pattern.irp.f`
|
||
|
||
.. code:: fortran
|
||
|
||
integer(bit_kind), allocatable :: psi_occ_pattern (N_int,2,psi_det_size)
|
||
integer :: n_occ_pattern
|
||
|
||
|
||
Array of the occ_patterns present in the wave function.
|
||
|
||
psi_occ_pattern(:,1,j) = j-th occ_pattern of the wave function : represents all the single occupations
|
||
|
||
psi_occ_pattern(:,2,j) = j-th occ_pattern of the wave function : represents all the double occupations
|
||
|
||
The occ patterns are sorted by :c:func:`occ_pattern_search_key`
|
||
|
||
Needs:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`elec_alpha_num`
|
||
* :c:data:`n_det`
|
||
* :c:data:`n_int`
|
||
* :c:data:`psi_det`
|
||
* :c:data:`psi_det_size`
|
||
|
||
Needed by:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`det_to_occ_pattern`
|
||
* :c:data:`psi_occ_pattern_hii`
|
||
* :c:data:`weight_occ_pattern`
|
||
|
||
|
||
.. c:var:: psi_occ_pattern_hii
|
||
|
||
|
||
File : :file:`determinants/occ_pattern.irp.f`
|
||
|
||
.. code:: fortran
|
||
|
||
double precision, allocatable :: psi_occ_pattern_hii (N_occ_pattern)
|
||
|
||
|
||
:math:`\langle I|H|I \rangle` where :math:`|I\rangle` is an occupation pattern.
|
||
This is the minimum :math:`H_{ii}` , where the :math:`|i\rangle` are the
|
||
determinants of :math:`|I\rangle` .
|
||
|
||
Needs:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`det_to_occ_pattern`
|
||
* :c:data:`n_det`
|
||
* :c:data:`psi_det_hii`
|
||
* :c:data:`psi_occ_pattern`
|
||
|
||
|
||
|
||
.. c:var:: ref_bitmask_e_n_energy
|
||
|
||
|
||
File : :file:`determinants/ref_bitmask.irp.f`
|
||
|
||
.. code:: fortran
|
||
|
||
double precision :: ref_bitmask_energy
|
||
double precision :: ref_bitmask_one_e_energy
|
||
double precision :: ref_bitmask_kinetic_energy
|
||
double precision :: ref_bitmask_e_n_energy
|
||
double precision :: ref_bitmask_two_e_energy
|
||
double precision :: ref_bitmask_energy_ab
|
||
double precision :: ref_bitmask_energy_bb
|
||
double precision :: ref_bitmask_energy_aa
|
||
|
||
|
||
Energy of the reference bitmask used in Slater rules
|
||
|
||
Needs:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`elec_alpha_num`
|
||
* :c:data:`elec_beta_num`
|
||
* :c:data:`mo_integrals_n_e`
|
||
* :c:data:`mo_kinetic_integrals`
|
||
* :c:data:`mo_one_e_integrals`
|
||
* :c:data:`mo_two_e_integrals_jj`
|
||
* :c:data:`n_int`
|
||
* :c:data:`ref_bitmask`
|
||
|
||
Needed by:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`coef_hf_selector`
|
||
* :c:data:`diagonal_h_matrix_on_psi_det`
|
||
* :c:data:`psi_det_hii`
|
||
* :c:data:`psi_selectors_diag_h_mat`
|
||
|
||
|
||
.. c:var:: ref_bitmask_energy
|
||
|
||
|
||
File : :file:`determinants/ref_bitmask.irp.f`
|
||
|
||
.. code:: fortran
|
||
|
||
double precision :: ref_bitmask_energy
|
||
double precision :: ref_bitmask_one_e_energy
|
||
double precision :: ref_bitmask_kinetic_energy
|
||
double precision :: ref_bitmask_e_n_energy
|
||
double precision :: ref_bitmask_two_e_energy
|
||
double precision :: ref_bitmask_energy_ab
|
||
double precision :: ref_bitmask_energy_bb
|
||
double precision :: ref_bitmask_energy_aa
|
||
|
||
|
||
Energy of the reference bitmask used in Slater rules
|
||
|
||
Needs:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`elec_alpha_num`
|
||
* :c:data:`elec_beta_num`
|
||
* :c:data:`mo_integrals_n_e`
|
||
* :c:data:`mo_kinetic_integrals`
|
||
* :c:data:`mo_one_e_integrals`
|
||
* :c:data:`mo_two_e_integrals_jj`
|
||
* :c:data:`n_int`
|
||
* :c:data:`ref_bitmask`
|
||
|
||
Needed by:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`coef_hf_selector`
|
||
* :c:data:`diagonal_h_matrix_on_psi_det`
|
||
* :c:data:`psi_det_hii`
|
||
* :c:data:`psi_selectors_diag_h_mat`
|
||
|
||
|
||
.. c:var:: ref_bitmask_energy_aa
|
||
|
||
|
||
File : :file:`determinants/ref_bitmask.irp.f`
|
||
|
||
.. code:: fortran
|
||
|
||
double precision :: ref_bitmask_energy
|
||
double precision :: ref_bitmask_one_e_energy
|
||
double precision :: ref_bitmask_kinetic_energy
|
||
double precision :: ref_bitmask_e_n_energy
|
||
double precision :: ref_bitmask_two_e_energy
|
||
double precision :: ref_bitmask_energy_ab
|
||
double precision :: ref_bitmask_energy_bb
|
||
double precision :: ref_bitmask_energy_aa
|
||
|
||
|
||
Energy of the reference bitmask used in Slater rules
|
||
|
||
Needs:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`elec_alpha_num`
|
||
* :c:data:`elec_beta_num`
|
||
* :c:data:`mo_integrals_n_e`
|
||
* :c:data:`mo_kinetic_integrals`
|
||
* :c:data:`mo_one_e_integrals`
|
||
* :c:data:`mo_two_e_integrals_jj`
|
||
* :c:data:`n_int`
|
||
* :c:data:`ref_bitmask`
|
||
|
||
Needed by:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`coef_hf_selector`
|
||
* :c:data:`diagonal_h_matrix_on_psi_det`
|
||
* :c:data:`psi_det_hii`
|
||
* :c:data:`psi_selectors_diag_h_mat`
|
||
|
||
|
||
.. c:var:: ref_bitmask_energy_ab
|
||
|
||
|
||
File : :file:`determinants/ref_bitmask.irp.f`
|
||
|
||
.. code:: fortran
|
||
|
||
double precision :: ref_bitmask_energy
|
||
double precision :: ref_bitmask_one_e_energy
|
||
double precision :: ref_bitmask_kinetic_energy
|
||
double precision :: ref_bitmask_e_n_energy
|
||
double precision :: ref_bitmask_two_e_energy
|
||
double precision :: ref_bitmask_energy_ab
|
||
double precision :: ref_bitmask_energy_bb
|
||
double precision :: ref_bitmask_energy_aa
|
||
|
||
|
||
Energy of the reference bitmask used in Slater rules
|
||
|
||
Needs:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`elec_alpha_num`
|
||
* :c:data:`elec_beta_num`
|
||
* :c:data:`mo_integrals_n_e`
|
||
* :c:data:`mo_kinetic_integrals`
|
||
* :c:data:`mo_one_e_integrals`
|
||
* :c:data:`mo_two_e_integrals_jj`
|
||
* :c:data:`n_int`
|
||
* :c:data:`ref_bitmask`
|
||
|
||
Needed by:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`coef_hf_selector`
|
||
* :c:data:`diagonal_h_matrix_on_psi_det`
|
||
* :c:data:`psi_det_hii`
|
||
* :c:data:`psi_selectors_diag_h_mat`
|
||
|
||
|
||
.. c:var:: ref_bitmask_energy_bb
|
||
|
||
|
||
File : :file:`determinants/ref_bitmask.irp.f`
|
||
|
||
.. code:: fortran
|
||
|
||
double precision :: ref_bitmask_energy
|
||
double precision :: ref_bitmask_one_e_energy
|
||
double precision :: ref_bitmask_kinetic_energy
|
||
double precision :: ref_bitmask_e_n_energy
|
||
double precision :: ref_bitmask_two_e_energy
|
||
double precision :: ref_bitmask_energy_ab
|
||
double precision :: ref_bitmask_energy_bb
|
||
double precision :: ref_bitmask_energy_aa
|
||
|
||
|
||
Energy of the reference bitmask used in Slater rules
|
||
|
||
Needs:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`elec_alpha_num`
|
||
* :c:data:`elec_beta_num`
|
||
* :c:data:`mo_integrals_n_e`
|
||
* :c:data:`mo_kinetic_integrals`
|
||
* :c:data:`mo_one_e_integrals`
|
||
* :c:data:`mo_two_e_integrals_jj`
|
||
* :c:data:`n_int`
|
||
* :c:data:`ref_bitmask`
|
||
|
||
Needed by:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`coef_hf_selector`
|
||
* :c:data:`diagonal_h_matrix_on_psi_det`
|
||
* :c:data:`psi_det_hii`
|
||
* :c:data:`psi_selectors_diag_h_mat`
|
||
|
||
|
||
.. c:var:: ref_bitmask_kinetic_energy
|
||
|
||
|
||
File : :file:`determinants/ref_bitmask.irp.f`
|
||
|
||
.. code:: fortran
|
||
|
||
double precision :: ref_bitmask_energy
|
||
double precision :: ref_bitmask_one_e_energy
|
||
double precision :: ref_bitmask_kinetic_energy
|
||
double precision :: ref_bitmask_e_n_energy
|
||
double precision :: ref_bitmask_two_e_energy
|
||
double precision :: ref_bitmask_energy_ab
|
||
double precision :: ref_bitmask_energy_bb
|
||
double precision :: ref_bitmask_energy_aa
|
||
|
||
|
||
Energy of the reference bitmask used in Slater rules
|
||
|
||
Needs:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`elec_alpha_num`
|
||
* :c:data:`elec_beta_num`
|
||
* :c:data:`mo_integrals_n_e`
|
||
* :c:data:`mo_kinetic_integrals`
|
||
* :c:data:`mo_one_e_integrals`
|
||
* :c:data:`mo_two_e_integrals_jj`
|
||
* :c:data:`n_int`
|
||
* :c:data:`ref_bitmask`
|
||
|
||
Needed by:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`coef_hf_selector`
|
||
* :c:data:`diagonal_h_matrix_on_psi_det`
|
||
* :c:data:`psi_det_hii`
|
||
* :c:data:`psi_selectors_diag_h_mat`
|
||
|
||
|
||
.. c:var:: ref_bitmask_one_e_energy
|
||
|
||
|
||
File : :file:`determinants/ref_bitmask.irp.f`
|
||
|
||
.. code:: fortran
|
||
|
||
double precision :: ref_bitmask_energy
|
||
double precision :: ref_bitmask_one_e_energy
|
||
double precision :: ref_bitmask_kinetic_energy
|
||
double precision :: ref_bitmask_e_n_energy
|
||
double precision :: ref_bitmask_two_e_energy
|
||
double precision :: ref_bitmask_energy_ab
|
||
double precision :: ref_bitmask_energy_bb
|
||
double precision :: ref_bitmask_energy_aa
|
||
|
||
|
||
Energy of the reference bitmask used in Slater rules
|
||
|
||
Needs:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`elec_alpha_num`
|
||
* :c:data:`elec_beta_num`
|
||
* :c:data:`mo_integrals_n_e`
|
||
* :c:data:`mo_kinetic_integrals`
|
||
* :c:data:`mo_one_e_integrals`
|
||
* :c:data:`mo_two_e_integrals_jj`
|
||
* :c:data:`n_int`
|
||
* :c:data:`ref_bitmask`
|
||
|
||
Needed by:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`coef_hf_selector`
|
||
* :c:data:`diagonal_h_matrix_on_psi_det`
|
||
* :c:data:`psi_det_hii`
|
||
* :c:data:`psi_selectors_diag_h_mat`
|
||
|
||
|
||
.. c:var:: ref_bitmask_two_e_energy
|
||
|
||
|
||
File : :file:`determinants/ref_bitmask.irp.f`
|
||
|
||
.. code:: fortran
|
||
|
||
double precision :: ref_bitmask_energy
|
||
double precision :: ref_bitmask_one_e_energy
|
||
double precision :: ref_bitmask_kinetic_energy
|
||
double precision :: ref_bitmask_e_n_energy
|
||
double precision :: ref_bitmask_two_e_energy
|
||
double precision :: ref_bitmask_energy_ab
|
||
double precision :: ref_bitmask_energy_bb
|
||
double precision :: ref_bitmask_energy_aa
|
||
|
||
|
||
Energy of the reference bitmask used in Slater rules
|
||
|
||
Needs:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`elec_alpha_num`
|
||
* :c:data:`elec_beta_num`
|
||
* :c:data:`mo_integrals_n_e`
|
||
* :c:data:`mo_kinetic_integrals`
|
||
* :c:data:`mo_one_e_integrals`
|
||
* :c:data:`mo_two_e_integrals_jj`
|
||
* :c:data:`n_int`
|
||
* :c:data:`ref_bitmask`
|
||
|
||
Needed by:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`coef_hf_selector`
|
||
* :c:data:`diagonal_h_matrix_on_psi_det`
|
||
* :c:data:`psi_det_hii`
|
||
* :c:data:`psi_selectors_diag_h_mat`
|
||
|
||
|
||
.. c:var:: ref_closed_shell_bitmask
|
||
|
||
|
||
File : :file:`determinants/single_excitations.irp.f`
|
||
|
||
.. code:: fortran
|
||
|
||
integer(bit_kind), allocatable :: ref_closed_shell_bitmask (N_int,2)
|
||
|
||
|
||
|
||
Needs:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`elec_alpha_num`
|
||
* :c:data:`elec_beta_num`
|
||
* :c:data:`n_int`
|
||
* :c:data:`ref_bitmask`
|
||
|
||
Needed by:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`fock_operator_closed_shell_ref_bitmask`
|
||
* :c:data:`fock_wee_closed_shell`
|
||
|
||
|
||
.. c:var:: s2_matrix_all_dets
|
||
|
||
|
||
File : :file:`determinants/utils.irp.f`
|
||
|
||
.. code:: fortran
|
||
|
||
double precision, allocatable :: s2_matrix_all_dets (N_det,N_det)
|
||
|
||
|
||
|S^2| matrix on the basis of the Slater determinants defined by psi_det
|
||
|
||
Needs:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`n_det`
|
||
* :c:data:`n_int`
|
||
* :c:data:`psi_det`
|
||
|
||
Needed by:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`ci_electronic_energy`
|
||
* :c:data:`psi_energy`
|
||
|
||
|
||
.. c:var:: s2_values
|
||
|
||
|
||
File : :file:`determinants/s2.irp.f`
|
||
|
||
.. code:: fortran
|
||
|
||
double precision, allocatable :: s2_values (N_states)
|
||
|
||
|
||
array of the averaged values of the S^2 operator on the various states
|
||
|
||
Needs:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`n_det`
|
||
* :c:data:`n_int`
|
||
* :c:data:`n_states`
|
||
* :c:data:`psi_coef`
|
||
* :c:data:`psi_det`
|
||
* :c:data:`psi_det_size`
|
||
* :c:data:`s_z`
|
||
|
||
|
||
|
||
.. c:var:: s_z
|
||
|
||
|
||
File : :file:`determinants/s2.irp.f`
|
||
|
||
.. code:: fortran
|
||
|
||
double precision :: s_z
|
||
double precision :: s_z2_sz
|
||
|
||
|
||
z component of the Spin
|
||
|
||
Needs:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`elec_alpha_num`
|
||
* :c:data:`elec_beta_num`
|
||
|
||
Needed by:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`ci_electronic_energy`
|
||
* :c:data:`s2_values`
|
||
|
||
|
||
.. c:var:: s_z2_sz
|
||
|
||
|
||
File : :file:`determinants/s2.irp.f`
|
||
|
||
.. code:: fortran
|
||
|
||
double precision :: s_z
|
||
double precision :: s_z2_sz
|
||
|
||
|
||
z component of the Spin
|
||
|
||
Needs:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`elec_alpha_num`
|
||
* :c:data:`elec_beta_num`
|
||
|
||
Needed by:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`ci_electronic_energy`
|
||
* :c:data:`s2_values`
|
||
|
||
|
||
.. c:var:: single_exc_bitmask
|
||
|
||
|
||
File : :file:`determinants/determinants_bitmasks.irp.f`
|
||
|
||
.. code:: fortran
|
||
|
||
integer(bit_kind), allocatable :: single_exc_bitmask (N_int,2,N_single_exc_bitmasks)
|
||
|
||
|
||
single_exc_bitmask(:,1,i) is the bitmask for holes
|
||
|
||
single_exc_bitmask(:,2,i) is the bitmask for particles
|
||
|
||
for a given couple of hole/particle excitations i.
|
||
|
||
Needs:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`hf_bitmask`
|
||
* :c:data:`n_int`
|
||
* :c:data:`n_single_exc_bitmasks`
|
||
|
||
|
||
|
||
.. c:var:: singles_alpha_csc
|
||
|
||
|
||
File : :file:`determinants/spindeterminants.irp.f`
|
||
|
||
.. code:: fortran
|
||
|
||
integer, allocatable :: singles_alpha_csc (singles_alpha_csc_size)
|
||
|
||
|
||
Indices of all single excitations
|
||
|
||
Needs:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`n_int`
|
||
* :c:data:`psi_det_alpha_unique`
|
||
* :c:data:`singles_alpha_csc_idx`
|
||
|
||
|
||
|
||
.. c:var:: singles_alpha_csc_idx
|
||
|
||
|
||
File : :file:`determinants/spindeterminants.irp.f`
|
||
|
||
.. code:: fortran
|
||
|
||
integer*8, allocatable :: singles_alpha_csc_idx (N_det_alpha_unique+1)
|
||
integer*8 :: singles_alpha_csc_size
|
||
|
||
|
||
singles_alpha_csc_size : Dimension of the :c:data:`singles_alpha_csc` array
|
||
|
||
singles_alpha_csc_idx : Index where the single excitations of determinant i start
|
||
|
||
Needs:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`elec_alpha_num`
|
||
* :c:data:`mo_num`
|
||
* :c:data:`n_int`
|
||
* :c:data:`psi_det_alpha_unique`
|
||
|
||
Needed by:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`singles_alpha_csc`
|
||
|
||
|
||
.. c:var:: singles_alpha_csc_size
|
||
|
||
|
||
File : :file:`determinants/spindeterminants.irp.f`
|
||
|
||
.. code:: fortran
|
||
|
||
integer*8, allocatable :: singles_alpha_csc_idx (N_det_alpha_unique+1)
|
||
integer*8 :: singles_alpha_csc_size
|
||
|
||
|
||
singles_alpha_csc_size : Dimension of the :c:data:`singles_alpha_csc` array
|
||
|
||
singles_alpha_csc_idx : Index where the single excitations of determinant i start
|
||
|
||
Needs:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`elec_alpha_num`
|
||
* :c:data:`mo_num`
|
||
* :c:data:`n_int`
|
||
* :c:data:`psi_det_alpha_unique`
|
||
|
||
Needed by:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`singles_alpha_csc`
|
||
|
||
|
||
.. c:var:: singles_beta_csc
|
||
|
||
|
||
File : :file:`determinants/spindeterminants.irp.f`
|
||
|
||
.. code:: fortran
|
||
|
||
integer, allocatable :: singles_beta_csc (singles_beta_csc_size)
|
||
|
||
|
||
Indices of all single excitations
|
||
|
||
Needs:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`n_int`
|
||
* :c:data:`psi_det_beta_unique`
|
||
* :c:data:`singles_beta_csc_idx`
|
||
|
||
|
||
|
||
.. c:var:: singles_beta_csc_idx
|
||
|
||
|
||
File : :file:`determinants/spindeterminants.irp.f`
|
||
|
||
.. code:: fortran
|
||
|
||
integer*8, allocatable :: singles_beta_csc_idx (N_det_beta_unique+1)
|
||
integer*8 :: singles_beta_csc_size
|
||
|
||
|
||
singles_beta_csc_size : Dimension of the :c:data:`singles_beta_csc` array
|
||
|
||
singles_beta_csc_idx : Index where the single excitations of determinant i start
|
||
|
||
Needs:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`elec_beta_num`
|
||
* :c:data:`mo_num`
|
||
* :c:data:`n_int`
|
||
* :c:data:`psi_det_beta_unique`
|
||
|
||
Needed by:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`singles_beta_csc`
|
||
|
||
|
||
.. c:var:: singles_beta_csc_size
|
||
|
||
|
||
File : :file:`determinants/spindeterminants.irp.f`
|
||
|
||
.. code:: fortran
|
||
|
||
integer*8, allocatable :: singles_beta_csc_idx (N_det_beta_unique+1)
|
||
integer*8 :: singles_beta_csc_size
|
||
|
||
|
||
singles_beta_csc_size : Dimension of the :c:data:`singles_beta_csc` array
|
||
|
||
singles_beta_csc_idx : Index where the single excitations of determinant i start
|
||
|
||
Needs:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`elec_beta_num`
|
||
* :c:data:`mo_num`
|
||
* :c:data:`n_int`
|
||
* :c:data:`psi_det_beta_unique`
|
||
|
||
Needed by:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`singles_beta_csc`
|
||
|
||
|
||
.. c:var:: state_average_weight
|
||
|
||
|
||
File : :file:`determinants/density_matrix.irp.f`
|
||
|
||
.. code:: fortran
|
||
|
||
double precision, allocatable :: state_average_weight (N_states)
|
||
|
||
|
||
Weights in the state-average calculation of the density matrix
|
||
|
||
Needs:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`c0_weight`
|
||
* :c:data:`n_states`
|
||
* :c:data:`used_weight`
|
||
|
||
Needed by:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`det_alpha_norm`
|
||
* :c:data:`one_e_dm_mo_alpha_average`
|
||
* :c:data:`psi_average_norm_contrib`
|
||
|
||
|
||
.. c:var:: weight_occ_pattern
|
||
|
||
|
||
File : :file:`determinants/occ_pattern.irp.f`
|
||
|
||
.. code:: fortran
|
||
|
||
double precision, allocatable :: weight_occ_pattern (N_occ_pattern,N_states)
|
||
|
||
|
||
Weight of the occupation patterns in the wave function
|
||
|
||
Needs:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`det_to_occ_pattern`
|
||
* :c:data:`n_det`
|
||
* :c:data:`n_states`
|
||
* :c:data:`psi_coef`
|
||
* :c:data:`psi_occ_pattern`
|
||
|
||
|
||
|
||
|
||
Subroutines / functions
|
||
-----------------------
|
||
|
||
.. c:function:: a_operator:
|
||
|
||
|
||
File : :file:`determinants/slater_rules.irp.f`
|
||
|
||
.. code:: fortran
|
||
|
||
subroutine a_operator(iorb,ispin,key,hjj,Nint,na,nb)
|
||
|
||
|
||
Needed for :c:func:`diag_H_mat_elem`.
|
||
|
||
Needs:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`mo_two_e_integrals_jj`
|
||
* :c:data:`mo_one_e_integrals`
|
||
|
||
Called by:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:func:`diag_h_mat_elem`
|
||
|
||
Calls:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:func:`bitstring_to_list_ab`
|
||
|
||
|
||
.. c:function:: a_operator_two_e:
|
||
|
||
|
||
File : :file:`determinants/slater_rules_wee_mono.irp.f`
|
||
|
||
.. code:: fortran
|
||
|
||
subroutine a_operator_two_e(iorb,ispin,key,hjj,Nint,na,nb)
|
||
|
||
|
||
Needed for :c:func:`diag_Wee_mat_elem`.
|
||
|
||
Needs:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`mo_two_e_integrals_jj`
|
||
|
||
Called by:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:func:`diag_wee_mat_elem`
|
||
|
||
Calls:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:func:`bitstring_to_list_ab`
|
||
|
||
|
||
.. c:function:: ac_operator:
|
||
|
||
|
||
File : :file:`determinants/slater_rules.irp.f`
|
||
|
||
.. code:: fortran
|
||
|
||
subroutine ac_operator(iorb,ispin,key,hjj,Nint,na,nb)
|
||
|
||
|
||
Needed for :c:func:`diag_H_mat_elem`.
|
||
|
||
Needs:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`mo_two_e_integrals_jj`
|
||
* :c:data:`mo_one_e_integrals`
|
||
* :c:data:`mo_num`
|
||
|
||
Called by:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:func:`diag_h_mat_elem`
|
||
|
||
Calls:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:func:`bitstring_to_list_ab`
|
||
|
||
|
||
.. c:function:: ac_operator_two_e:
|
||
|
||
|
||
File : :file:`determinants/slater_rules_wee_mono.irp.f`
|
||
|
||
.. code:: fortran
|
||
|
||
subroutine ac_operator_two_e(iorb,ispin,key,hjj,Nint,na,nb)
|
||
|
||
|
||
Needed for :c:func:`diag_Wee_mat_elem`.
|
||
|
||
Needs:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`mo_two_e_integrals_jj`
|
||
|
||
Called by:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:func:`diag_wee_mat_elem`
|
||
|
||
Calls:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:func:`bitstring_to_list_ab`
|
||
|
||
|
||
.. c:function:: apply_excitation:
|
||
|
||
|
||
File : :file:`determinants/determinants.irp.f`
|
||
|
||
.. code:: fortran
|
||
|
||
subroutine apply_excitation(det, exc, res, ok, Nint)
|
||
|
||
|
||
|
||
|
||
.. c:function:: apply_hole:
|
||
|
||
|
||
File : :file:`determinants/determinants.irp.f`
|
||
|
||
.. code:: fortran
|
||
|
||
subroutine apply_hole(det, s1, h1, res, ok, Nint)
|
||
|
||
|
||
|
||
Called by:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:func:`select_singles_and_doubles`
|
||
|
||
|
||
.. c:function:: apply_holes:
|
||
|
||
|
||
File : :file:`determinants/determinants.irp.f`
|
||
|
||
.. code:: fortran
|
||
|
||
subroutine apply_holes(det, s1, h1, s2, h2, res, ok, Nint)
|
||
|
||
|
||
|
||
Called by:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:func:`fill_buffer_double`
|
||
|
||
|
||
.. c:function:: apply_particle:
|
||
|
||
|
||
File : :file:`determinants/determinants.irp.f`
|
||
|
||
.. code:: fortran
|
||
|
||
subroutine apply_particle(det, s1, p1, res, ok, Nint)
|
||
|
||
|
||
|
||
|
||
.. c:function:: apply_particles:
|
||
|
||
|
||
File : :file:`determinants/determinants.irp.f`
|
||
|
||
.. code:: fortran
|
||
|
||
subroutine apply_particles(det, s1, p1, s2, p2, res, ok, Nint)
|
||
|
||
|
||
|
||
Called by:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:func:`fill_buffer_double`
|
||
* :c:func:`get_d0`
|
||
* :c:func:`get_d1`
|
||
|
||
|
||
.. c:function:: bitstring_to_list_ab:
|
||
|
||
|
||
File : :file:`determinants/slater_rules.irp.f`
|
||
|
||
.. code:: fortran
|
||
|
||
subroutine bitstring_to_list_ab( string, list, n_elements, Nint)
|
||
|
||
|
||
Gives the inidices(+1) of the bits set to 1 in the bit string
|
||
For alpha/beta determinants.
|
||
|
||
Called by:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:func:`a_operator`
|
||
* :c:func:`a_operator_two_e`
|
||
* :c:func:`ac_operator`
|
||
* :c:func:`ac_operator_two_e`
|
||
* :c:func:`build_fock_tmp`
|
||
* :c:func:`diag_h_mat_elem`
|
||
* :c:func:`diag_h_mat_elem_one_e`
|
||
* :c:func:`diag_wee_mat_elem`
|
||
* :c:func:`example_determinants`
|
||
* :c:data:`fock_operator_closed_shell_ref_bitmask`
|
||
* :c:data:`fock_wee_closed_shell`
|
||
* :c:func:`get_occupation_from_dets`
|
||
* :c:func:`get_single_excitation_from_fock`
|
||
* :c:func:`i_h_j`
|
||
* :c:func:`i_h_j_s2`
|
||
* :c:func:`i_h_j_two_e`
|
||
* :c:func:`i_h_j_verbose`
|
||
* :c:data:`one_e_dm_mo_alpha`
|
||
* :c:data:`ref_closed_shell_bitmask`
|
||
* :c:func:`select_singles_and_doubles`
|
||
* :c:func:`single_excitation_wee`
|
||
|
||
|
||
.. c:function:: build_fock_tmp:
|
||
|
||
|
||
File : :file:`determinants/fock_diag.irp.f`
|
||
|
||
.. code:: fortran
|
||
|
||
subroutine build_fock_tmp(fock_diag_tmp,det_ref,Nint)
|
||
|
||
|
||
Build the diagonal of the Fock matrix corresponding to a generator
|
||
determinant. $F_{00}$ is $\langle i|H|i \rangle = E_0$.
|
||
|
||
Needs:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`elec_beta_num`
|
||
* :c:data:`mo_num`
|
||
* :c:data:`mo_one_e_integrals`
|
||
* :c:data:`elec_alpha_num`
|
||
* :c:data:`mo_two_e_integrals_jj`
|
||
* :c:data:`n_int`
|
||
|
||
Called by:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:func:`select_connected`
|
||
|
||
Calls:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:func:`bitstring_to_list_ab`
|
||
* :c:func:`debug_det`
|
||
|
||
|
||
.. c:function:: connected_to_ref:
|
||
|
||
|
||
File : :file:`determinants/connected_to_ref.irp.f`
|
||
|
||
.. code:: fortran
|
||
|
||
integer function connected_to_ref(key,keys,Nint,N_past_in,Ndet)
|
||
|
||
|
||
input : key : a given Slater determinant
|
||
|
||
: keys: a list of Slater determinants
|
||
|
||
: Ndet: the number of Slater determinants in keys
|
||
|
||
: N_past_in the number of Slater determinants for the connectivity research
|
||
|
||
output : 0 : key not connected to the N_past_in first Slater determinants in keys
|
||
|
||
i : key is connected to determinant i of keys
|
||
|
||
-i : key is the ith determinant of the reference wf keys
|
||
|
||
|
||
.. c:function:: connected_to_ref_by_single:
|
||
|
||
|
||
File : :file:`determinants/connected_to_ref.irp.f`
|
||
|
||
.. code:: fortran
|
||
|
||
integer function connected_to_ref_by_single(key,keys,Nint,N_past_in,Ndet)
|
||
|
||
|
||
Returns |true| is ``key`` is connected to the reference by a single excitation.
|
||
input : key : a given Slater determinant
|
||
|
||
: keys: a list of Slater determinants
|
||
|
||
: Ndet: the number of Slater determinants in keys
|
||
|
||
: N_past_in the number of Slater determinants for the connectivity research
|
||
|
||
output : 0 : key not connected by a MONO EXCITATION to the N_past_in first Slater determinants in keys
|
||
|
||
i : key is connected by a MONO EXCITATION to determinant i of keys
|
||
|
||
-i : key is the ith determinant of the reference wf keys
|
||
|
||
|
||
.. c:function:: copy_h_apply_buffer_to_wf:
|
||
|
||
|
||
File : :file:`determinants/h_apply.irp.f`
|
||
|
||
.. code:: fortran
|
||
|
||
subroutine copy_H_apply_buffer_to_wf
|
||
|
||
|
||
Copies the H_apply buffer to psi_coef.
|
||
After calling this subroutine, N_det, psi_det and psi_coef need to be touched
|
||
|
||
Needs:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`psi_coef`
|
||
* :c:data:`n_states`
|
||
* :c:data:`h_apply_buffer_allocated`
|
||
* :c:data:`n_det`
|
||
* :c:data:`psi_det_size`
|
||
* :c:data:`n_int`
|
||
* :c:data:`nproc`
|
||
* :c:data:`psi_det`
|
||
|
||
Called by:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:func:`generate_all_alpha_beta_det_products`
|
||
* :c:func:`make_s2_eigenfunction`
|
||
* :c:func:`run_stochastic_cipsi`
|
||
* :c:func:`zmq_selection`
|
||
|
||
Calls:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:func:`normalize`
|
||
* :c:func:`remove_duplicates_in_psi_det`
|
||
|
||
Touches:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`n_det`
|
||
* :c:data:`c0_weight`
|
||
* :c:data:`psi_coef`
|
||
* :c:data:`psi_det_sorted_bit`
|
||
* :c:data:`psi_det`
|
||
* :c:data:`psi_det_size`
|
||
* :c:data:`psi_det_sorted_bit`
|
||
|
||
|
||
.. c:function:: copy_psi_bilinear_to_psi:
|
||
|
||
|
||
File : :file:`determinants/spindeterminants.irp.f`
|
||
|
||
.. code:: fortran
|
||
|
||
subroutine copy_psi_bilinear_to_psi(psi, isize)
|
||
|
||
|
||
Overwrites :c:data:`psi_det` and :c:data:`psi_coef` with the wave function
|
||
in bilinear order
|
||
|
||
Needs:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`psi_det_beta_unique`
|
||
* :c:data:`psi_det_alpha_unique`
|
||
* :c:data:`psi_bilinear_matrix_values`
|
||
* :c:data:`n_int`
|
||
|
||
|
||
.. c:function:: create_microlist:
|
||
|
||
|
||
File : :file:`determinants/filter_connected.irp.f`
|
||
|
||
.. code:: fortran
|
||
|
||
subroutine create_microlist(minilist, N_minilist, key_mask, microlist, idx_microlist, N_microlist, ptr_microlist, Nint)
|
||
|
||
|
||
|
||
Needs:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`mo_num`
|
||
|
||
Called by:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:func:`perturb_buffer_dummy`
|
||
* :c:func:`perturb_buffer_epstein_nesbet`
|
||
* :c:func:`perturb_buffer_epstein_nesbet_2x2`
|
||
* :c:func:`perturb_buffer_epstein_nesbet_2x2_no_ci_diag`
|
||
* :c:func:`perturb_buffer_moller_plesset`
|
||
* :c:func:`perturb_buffer_qdpt`
|
||
|
||
Calls:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:func:`bitstring_to_list`
|
||
|
||
|
||
.. c:function:: create_minilist:
|
||
|
||
|
||
File : :file:`determinants/slater_rules.irp.f`
|
||
|
||
.. code:: fortran
|
||
|
||
subroutine create_minilist(key_mask, fullList, miniList, idx_miniList, N_fullList, N_miniList, Nint)
|
||
|
||
|
||
|
||
Called by:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:func:`perturb_buffer_by_mono_dummy`
|
||
* :c:func:`perturb_buffer_by_mono_epstein_nesbet`
|
||
* :c:func:`perturb_buffer_by_mono_epstein_nesbet_2x2`
|
||
* :c:func:`perturb_buffer_by_mono_epstein_nesbet_2x2_no_ci_diag`
|
||
* :c:func:`perturb_buffer_by_mono_moller_plesset`
|
||
* :c:func:`perturb_buffer_by_mono_qdpt`
|
||
* :c:func:`perturb_buffer_dummy`
|
||
* :c:func:`perturb_buffer_epstein_nesbet`
|
||
* :c:func:`perturb_buffer_epstein_nesbet_2x2`
|
||
* :c:func:`perturb_buffer_epstein_nesbet_2x2_no_ci_diag`
|
||
* :c:func:`perturb_buffer_moller_plesset`
|
||
* :c:func:`perturb_buffer_qdpt`
|
||
|
||
|
||
.. c:function:: create_minilist_find_previous:
|
||
|
||
|
||
File : :file:`determinants/slater_rules.irp.f`
|
||
|
||
.. code:: fortran
|
||
|
||
subroutine create_minilist_find_previous(key_mask, fullList, miniList, N_fullList, N_miniList, fullMatch, Nint)
|
||
|
||
|
||
|
||
Called by:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:func:`perturb_buffer_by_mono_dummy`
|
||
* :c:func:`perturb_buffer_by_mono_epstein_nesbet`
|
||
* :c:func:`perturb_buffer_by_mono_epstein_nesbet_2x2`
|
||
* :c:func:`perturb_buffer_by_mono_epstein_nesbet_2x2_no_ci_diag`
|
||
* :c:func:`perturb_buffer_by_mono_moller_plesset`
|
||
* :c:func:`perturb_buffer_by_mono_qdpt`
|
||
* :c:func:`perturb_buffer_dummy`
|
||
* :c:func:`perturb_buffer_epstein_nesbet`
|
||
* :c:func:`perturb_buffer_epstein_nesbet_2x2`
|
||
* :c:func:`perturb_buffer_epstein_nesbet_2x2_no_ci_diag`
|
||
* :c:func:`perturb_buffer_moller_plesset`
|
||
* :c:func:`perturb_buffer_qdpt`
|
||
|
||
|
||
.. c:function:: create_wf_of_psi_bilinear_matrix:
|
||
|
||
|
||
File : :file:`determinants/spindeterminants.irp.f`
|
||
|
||
.. code:: fortran
|
||
|
||
subroutine create_wf_of_psi_bilinear_matrix(truncate)
|
||
|
||
|
||
Generates a wave function containing all possible products
|
||
of $\alpha$ and $\beta$ determinants
|
||
|
||
Needs:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`psi_coef`
|
||
* :c:data:`psi_det_beta_unique`
|
||
* :c:data:`psi_det_alpha_unique`
|
||
* :c:data:`psi_det_sorted_bit`
|
||
* :c:data:`n_states`
|
||
* :c:data:`n_det`
|
||
* :c:data:`psi_bilinear_matrix`
|
||
* :c:data:`n_int`
|
||
* :c:data:`psi_det`
|
||
* :c:data:`psi_det_sorted`
|
||
|
||
Calls:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:func:`generate_all_alpha_beta_det_products`
|
||
|
||
Touches:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`n_det`
|
||
* :c:data:`c0_weight`
|
||
* :c:data:`psi_coef`
|
||
* :c:data:`psi_det_sorted_bit`
|
||
* :c:data:`psi_det`
|
||
* :c:data:`psi_det_size`
|
||
* :c:data:`psi_det_sorted_bit`
|
||
|
||
|
||
.. c:function:: decode_exc:
|
||
|
||
|
||
File : :file:`determinants/slater_rules.irp.f`
|
||
|
||
.. code:: fortran
|
||
|
||
subroutine decode_exc(exc,degree,h1,p1,h2,p2,s1,s2)
|
||
|
||
|
||
Decodes the exc arrays returned by get_excitation.
|
||
h1,h2 : Holes
|
||
p1,p2 : Particles
|
||
s1,s2 : Spins (1:alpha, 2:beta)
|
||
degree : Degree of excitation
|
||
|
||
Called by:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:func:`diag_h_mat_elem_fock`
|
||
* :c:func:`example_determinants`
|
||
* :c:func:`pt2_moller_plesset`
|
||
|
||
|
||
.. c:function:: decode_exc_spin:
|
||
|
||
|
||
File : :file:`determinants/slater_rules.irp.f`
|
||
|
||
.. code:: fortran
|
||
|
||
subroutine decode_exc_spin(exc,h1,p1,h2,p2)
|
||
|
||
|
||
Decodes the exc arrays returned by get_excitation.
|
||
|
||
h1,h2 : Holes
|
||
|
||
p1,p2 : Particles
|
||
|
||
Called by:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`one_e_dm_mo_alpha`
|
||
|
||
|
||
.. c:function:: det_inf:
|
||
|
||
|
||
File : :file:`determinants/sort_dets_ab.irp.f`
|
||
|
||
.. code:: fortran
|
||
|
||
logical function det_inf(key1, key2, Nint)
|
||
|
||
|
||
Ordering function for determinants.
|
||
|
||
|
||
.. c:function:: det_search_key:
|
||
|
||
|
||
File : :file:`determinants/connected_to_ref.irp.f`
|
||
|
||
.. code:: fortran
|
||
|
||
integer*8 function det_search_key(det,Nint)
|
||
|
||
|
||
Return an integer*8 corresponding to a determinant index for searching
|
||
|
||
Needs:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`elec_alpha_num`
|
||
|
||
|
||
.. c:function:: detcmp:
|
||
|
||
|
||
File : :file:`determinants/determinants.irp.f`
|
||
|
||
.. code:: fortran
|
||
|
||
integer function detCmp(a,b,Nint)
|
||
|
||
|
||
|
||
|
||
.. c:function:: deteq:
|
||
|
||
|
||
File : :file:`determinants/determinants.irp.f`
|
||
|
||
.. code:: fortran
|
||
|
||
logical function detEq(a,b,Nint)
|
||
|
||
|
||
|
||
|
||
.. c:function:: diag_h_mat_elem:
|
||
|
||
|
||
File : :file:`determinants/slater_rules.irp.f`
|
||
|
||
.. code:: fortran
|
||
|
||
double precision function diag_H_mat_elem(det_in,Nint)
|
||
|
||
|
||
Computes $\langle i|H|i \rangle$.
|
||
|
||
Needs:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`ref_bitmask_energy`
|
||
* :c:data:`elec_num`
|
||
* :c:data:`ref_bitmask`
|
||
|
||
Calls:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:func:`a_operator`
|
||
* :c:func:`ac_operator`
|
||
* :c:func:`bitstring_to_list_ab`
|
||
|
||
|
||
.. c:function:: diag_h_mat_elem_fock:
|
||
|
||
|
||
File : :file:`determinants/slater_rules.irp.f`
|
||
|
||
.. code:: fortran
|
||
|
||
double precision function diag_H_mat_elem_fock(det_ref,det_pert,fock_diag_tmp,Nint)
|
||
|
||
|
||
Computes $\langle i|H|i \rangle$ when $i$ is at most a double excitation from
|
||
a reference.
|
||
|
||
Needs:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`mo_two_e_integrals_jj`
|
||
* :c:data:`mo_num`
|
||
|
||
Calls:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:func:`decode_exc`
|
||
* :c:func:`get_double_excitation`
|
||
* :c:func:`get_excitation_degree`
|
||
* :c:func:`get_single_excitation`
|
||
|
||
|
||
.. c:function:: diag_h_mat_elem_one_e:
|
||
|
||
|
||
File : :file:`determinants/slater_rules_wee_mono.irp.f`
|
||
|
||
.. code:: fortran
|
||
|
||
double precision function diag_H_mat_elem_one_e(det_in,Nint)
|
||
|
||
|
||
Computes $\langle i|H|i \rangle$.
|
||
|
||
Needs:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`mo_one_e_integrals`
|
||
|
||
Calls:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:func:`bitstring_to_list_ab`
|
||
|
||
|
||
.. c:function:: diag_s_mat_elem:
|
||
|
||
|
||
File : :file:`determinants/s2.irp.f`
|
||
|
||
.. code:: fortran
|
||
|
||
double precision function diag_S_mat_elem(key_i,Nint)
|
||
|
||
|
||
Returns <i|S^2|i>
|
||
|
||
|
||
.. c:function:: diag_wee_mat_elem:
|
||
|
||
|
||
File : :file:`determinants/slater_rules_wee_mono.irp.f`
|
||
|
||
.. code:: fortran
|
||
|
||
double precision function diag_wee_mat_elem(det_in,Nint)
|
||
|
||
|
||
Computes $\langle i|H|i \rangle$.
|
||
|
||
Needs:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`ref_bitmask_energy`
|
||
* :c:data:`elec_num`
|
||
* :c:data:`ref_bitmask`
|
||
|
||
Calls:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:func:`a_operator_two_e`
|
||
* :c:func:`ac_operator_two_e`
|
||
* :c:func:`bitstring_to_list_ab`
|
||
|
||
|
||
.. c:function:: do_single_excitation:
|
||
|
||
|
||
File : :file:`determinants/create_excitations.irp.f`
|
||
|
||
.. code:: fortran
|
||
|
||
subroutine do_single_excitation(key_in,i_hole,i_particle,ispin,i_ok)
|
||
|
||
|
||
Apply the single excitation operator : a^{dager}_(i_particle) a_(i_hole) of spin = ispin
|
||
on key_in
|
||
ispin = 1 == alpha
|
||
ispin = 2 == beta
|
||
i_ok = 1 == the excitation is possible
|
||
i_ok = -1 == the excitation is not possible
|
||
|
||
Needs:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`elec_num`
|
||
* :c:data:`n_int`
|
||
|
||
Called by:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:func:`example_determinants`
|
||
|
||
|
||
.. c:function:: example_determinants:
|
||
|
||
|
||
File : :file:`determinants/example.irp.f`
|
||
|
||
.. code:: fortran
|
||
|
||
subroutine example_determinants
|
||
|
||
|
||
subroutine that illustrates the main features available in determinants
|
||
|
||
Needs:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`ref_bitmask`
|
||
* :c:data:`elec_alpha_num`
|
||
* :c:data:`n_int`
|
||
|
||
Calls:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:func:`bitstring_to_list_ab`
|
||
* :c:func:`debug_det`
|
||
* :c:func:`decode_exc`
|
||
* :c:func:`do_single_excitation`
|
||
* :c:func:`get_excitation`
|
||
* :c:func:`get_excitation_degree`
|
||
* :c:func:`i_h_j`
|
||
* :c:func:`print_det`
|
||
|
||
|
||
.. c:function:: example_determinants_psi_det:
|
||
|
||
|
||
File : :file:`determinants/example.irp.f`
|
||
|
||
.. code:: fortran
|
||
|
||
subroutine example_determinants_psi_det
|
||
|
||
|
||
subroutine that illustrates the main features available in determinants using the psi_det/psi_coef
|
||
|
||
Needs:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`read_wf`
|
||
|
||
Calls:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:func:`routine_example_psi_det`
|
||
|
||
Touches:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`read_wf`
|
||
|
||
|
||
.. c:function:: fill_h_apply_buffer_no_selection:
|
||
|
||
|
||
File : :file:`determinants/h_apply.irp.f`
|
||
|
||
.. code:: fortran
|
||
|
||
subroutine fill_H_apply_buffer_no_selection(n_selected,det_buffer,Nint,iproc)
|
||
|
||
|
||
Fill the H_apply buffer with determiants for |CISD|
|
||
|
||
Needs:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`n_states`
|
||
* :c:data:`h_apply_buffer_allocated`
|
||
* :c:data:`n_det`
|
||
* :c:data:`n_int`
|
||
|
||
Called by:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:func:`generate_all_alpha_beta_det_products`
|
||
* :c:func:`make_s2_eigenfunction`
|
||
* :c:func:`zmq_pt2`
|
||
* :c:func:`zmq_selection`
|
||
|
||
Calls:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:func:`omp_set_lock`
|
||
* :c:func:`omp_unset_lock`
|
||
* :c:func:`resize_h_apply_buffer`
|
||
|
||
|
||
.. c:function:: filter_connected:
|
||
|
||
|
||
File : :file:`determinants/filter_connected.irp.f`
|
||
|
||
.. code:: fortran
|
||
|
||
subroutine filter_connected(key1,key2,Nint,sze,idx)
|
||
|
||
|
||
Filters out the determinants that are not connected by H
|
||
|
||
returns the array idx which contains the index of the
|
||
|
||
determinants in the array key1 that interact
|
||
|
||
via the H operator with key2.
|
||
|
||
idx(0) is the number of determinants that interact with key1
|
||
|
||
Called by:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:func:`get_uj_s2_ui`
|
||
|
||
|
||
.. c:function:: filter_connected_i_h_psi0:
|
||
|
||
|
||
File : :file:`determinants/filter_connected.irp.f`
|
||
|
||
.. code:: fortran
|
||
|
||
subroutine filter_connected_i_H_psi0(key1,key2,Nint,sze,idx)
|
||
|
||
|
||
Returns the array idx which contains the index of the
|
||
|
||
determinants in the array key1 that interact
|
||
|
||
via the H operator with key2.
|
||
|
||
idx(0) is the number of determinants that interact with key1
|
||
|
||
Called by:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:func:`i_h_psi`
|
||
* :c:func:`i_h_psi_minilist`
|
||
* :c:func:`i_s2_psi_minilist`
|
||
|
||
|
||
.. c:function:: filter_not_connected:
|
||
|
||
|
||
File : :file:`determinants/filter_connected.irp.f`
|
||
|
||
.. code:: fortran
|
||
|
||
subroutine filter_not_connected(key1,key2,Nint,sze,idx)
|
||
|
||
|
||
Returns the array idx which contains the index of the
|
||
|
||
determinants in the array key1 that DO NOT interact
|
||
|
||
via the H operator with key2.
|
||
|
||
idx(0) is the number of determinants that DO NOT interact with key1
|
||
|
||
|
||
.. c:function:: generate_all_alpha_beta_det_products:
|
||
|
||
|
||
File : :file:`determinants/spindeterminants.irp.f`
|
||
|
||
.. code:: fortran
|
||
|
||
subroutine generate_all_alpha_beta_det_products
|
||
|
||
|
||
Creates a wave function from all possible $\alpha \times \beta$ determinants
|
||
|
||
Needs:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`psi_coef`
|
||
* :c:data:`psi_det_beta_unique`
|
||
* :c:data:`psi_det_alpha_unique`
|
||
* :c:data:`h_apply_buffer_allocated`
|
||
* :c:data:`n_det`
|
||
* :c:data:`n_int`
|
||
* :c:data:`psi_det`
|
||
|
||
Called by:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:func:`create_wf_of_psi_bilinear_matrix`
|
||
|
||
Calls:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:func:`copy_h_apply_buffer_to_wf`
|
||
* :c:func:`fill_h_apply_buffer_no_selection`
|
||
|
||
Touches:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`n_det`
|
||
* :c:data:`c0_weight`
|
||
* :c:data:`psi_coef`
|
||
* :c:data:`psi_det_sorted_bit`
|
||
* :c:data:`psi_det`
|
||
* :c:data:`psi_det_size`
|
||
* :c:data:`psi_det_sorted_bit`
|
||
|
||
|
||
.. c:function:: get_all_spin_doubles:
|
||
|
||
|
||
File : :file:`determinants/spindeterminants.irp.f`
|
||
|
||
.. code:: fortran
|
||
|
||
subroutine get_all_spin_doubles(buffer, idx, spindet, Nint, size_buffer, doubles, n_doubles)
|
||
|
||
|
||
|
||
Returns the indices of all the double excitations in the list of
|
||
unique $\alpha$ determinants.
|
||
|
||
|
||
Needs:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`n_int`
|
||
|
||
Calls:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:func:`get_all_spin_doubles_1`
|
||
* :c:func:`get_all_spin_doubles_2`
|
||
* :c:func:`get_all_spin_doubles_3`
|
||
* :c:func:`get_all_spin_doubles_4`
|
||
* :c:func:`get_all_spin_doubles_n_int`
|
||
|
||
|
||
.. c:function:: get_all_spin_doubles_1:
|
||
|
||
|
||
File : :file:`determinants/spindeterminants.irp.f`
|
||
|
||
.. code:: fortran
|
||
|
||
subroutine get_all_spin_doubles_1(buffer, idx, spindet, size_buffer, doubles, n_doubles)
|
||
|
||
|
||
|
||
Returns the indices of all the double excitations in the list of
|
||
unique $\alpha$ determinants.
|
||
|
||
|
||
Called by:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:func:`get_all_spin_doubles`
|
||
|
||
|
||
.. c:function:: get_all_spin_doubles_2:
|
||
|
||
|
||
File : :file:`determinants/spindeterminants.irp.f_template_1291`
|
||
|
||
.. code:: fortran
|
||
|
||
subroutine get_all_spin_doubles_2(buffer, idx, spindet, size_buffer, doubles, n_doubles)
|
||
|
||
|
||
|
||
Returns the indices of all the double excitations in the list of
|
||
unique $lpha$ determinants.
|
||
|
||
|
||
Called by:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:func:`get_all_spin_doubles`
|
||
|
||
|
||
.. c:function:: get_all_spin_doubles_3:
|
||
|
||
|
||
File : :file:`determinants/spindeterminants.irp.f_template_1291`
|
||
|
||
.. code:: fortran
|
||
|
||
subroutine get_all_spin_doubles_3(buffer, idx, spindet, size_buffer, doubles, n_doubles)
|
||
|
||
|
||
|
||
Returns the indices of all the double excitations in the list of
|
||
unique $lpha$ determinants.
|
||
|
||
|
||
Called by:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:func:`get_all_spin_doubles`
|
||
|
||
|
||
.. c:function:: get_all_spin_doubles_4:
|
||
|
||
|
||
File : :file:`determinants/spindeterminants.irp.f_template_1291`
|
||
|
||
.. code:: fortran
|
||
|
||
subroutine get_all_spin_doubles_4(buffer, idx, spindet, size_buffer, doubles, n_doubles)
|
||
|
||
|
||
|
||
Returns the indices of all the double excitations in the list of
|
||
unique $lpha$ determinants.
|
||
|
||
|
||
Called by:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:func:`get_all_spin_doubles`
|
||
|
||
|
||
.. c:function:: get_all_spin_doubles_n_int:
|
||
|
||
|
||
File : :file:`determinants/spindeterminants.irp.f_template_1291`
|
||
|
||
.. code:: fortran
|
||
|
||
subroutine get_all_spin_doubles_N_int(buffer, idx, spindet, size_buffer, doubles, n_doubles)
|
||
|
||
|
||
|
||
Returns the indices of all the double excitations in the list of
|
||
unique $lpha$ determinants.
|
||
|
||
|
||
Needs:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`n_int`
|
||
|
||
Called by:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:func:`get_all_spin_doubles`
|
||
|
||
|
||
.. c:function:: get_all_spin_singles:
|
||
|
||
|
||
File : :file:`determinants/spindeterminants.irp.f`
|
||
|
||
.. code:: fortran
|
||
|
||
subroutine get_all_spin_singles(buffer, idx, spindet, Nint, size_buffer, singles, n_singles)
|
||
|
||
|
||
|
||
Returns the indices of all the single excitations in the list of
|
||
unique $\alpha$ determinants.
|
||
|
||
|
||
Needs:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`n_int`
|
||
|
||
Called by:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`singles_alpha_csc`
|
||
* :c:data:`singles_alpha_csc_idx`
|
||
* :c:data:`singles_beta_csc`
|
||
* :c:data:`singles_beta_csc_idx`
|
||
|
||
Calls:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:func:`get_all_spin_singles_1`
|
||
* :c:func:`get_all_spin_singles_2`
|
||
* :c:func:`get_all_spin_singles_3`
|
||
* :c:func:`get_all_spin_singles_4`
|
||
* :c:func:`get_all_spin_singles_n_int`
|
||
|
||
|
||
.. c:function:: get_all_spin_singles_1:
|
||
|
||
|
||
File : :file:`determinants/spindeterminants.irp.f`
|
||
|
||
.. code:: fortran
|
||
|
||
subroutine get_all_spin_singles_1(buffer, idx, spindet, size_buffer, singles, n_singles)
|
||
|
||
|
||
|
||
Returns the indices of all the single excitations in the list of
|
||
unique $\alpha$ determinants.
|
||
|
||
|
||
Called by:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:func:`get_all_spin_singles`
|
||
* :c:func:`h_s2_u_0_nstates_openmp_work_1`
|
||
* :c:func:`h_s2_u_0_two_e_nstates_openmp_work_1`
|
||
|
||
|
||
.. c:function:: get_all_spin_singles_2:
|
||
|
||
|
||
File : :file:`determinants/spindeterminants.irp.f_template_1291`
|
||
|
||
.. code:: fortran
|
||
|
||
subroutine get_all_spin_singles_2(buffer, idx, spindet, size_buffer, singles, n_singles)
|
||
|
||
|
||
|
||
Returns the indices of all the single excitations in the list of
|
||
unique $lpha$ determinants.
|
||
|
||
|
||
Called by:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:func:`get_all_spin_singles`
|
||
* :c:func:`h_s2_u_0_nstates_openmp_work_2`
|
||
* :c:func:`h_s2_u_0_two_e_nstates_openmp_work_2`
|
||
|
||
|
||
.. c:function:: get_all_spin_singles_3:
|
||
|
||
|
||
File : :file:`determinants/spindeterminants.irp.f_template_1291`
|
||
|
||
.. code:: fortran
|
||
|
||
subroutine get_all_spin_singles_3(buffer, idx, spindet, size_buffer, singles, n_singles)
|
||
|
||
|
||
|
||
Returns the indices of all the single excitations in the list of
|
||
unique $lpha$ determinants.
|
||
|
||
|
||
Called by:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:func:`get_all_spin_singles`
|
||
* :c:func:`h_s2_u_0_nstates_openmp_work_3`
|
||
* :c:func:`h_s2_u_0_two_e_nstates_openmp_work_3`
|
||
|
||
|
||
.. c:function:: get_all_spin_singles_4:
|
||
|
||
|
||
File : :file:`determinants/spindeterminants.irp.f_template_1291`
|
||
|
||
.. code:: fortran
|
||
|
||
subroutine get_all_spin_singles_4(buffer, idx, spindet, size_buffer, singles, n_singles)
|
||
|
||
|
||
|
||
Returns the indices of all the single excitations in the list of
|
||
unique $lpha$ determinants.
|
||
|
||
|
||
Called by:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:func:`get_all_spin_singles`
|
||
* :c:func:`h_s2_u_0_nstates_openmp_work_4`
|
||
* :c:func:`h_s2_u_0_two_e_nstates_openmp_work_4`
|
||
|
||
|
||
.. c:function:: get_all_spin_singles_and_doubles:
|
||
|
||
|
||
File : :file:`determinants/spindeterminants.irp.f`
|
||
|
||
.. code:: fortran
|
||
|
||
subroutine get_all_spin_singles_and_doubles(buffer, idx, spindet, Nint, size_buffer, singles, doubles, n_singles, n_doubles)
|
||
|
||
|
||
|
||
Returns the indices of all the single and double excitations in the list of
|
||
unique $\alpha$ determinants.
|
||
|
||
Warning: The buffer is transposed.
|
||
|
||
|
||
Calls:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:func:`get_all_spin_singles_and_doubles_1`
|
||
* :c:func:`get_all_spin_singles_and_doubles_2`
|
||
* :c:func:`get_all_spin_singles_and_doubles_3`
|
||
* :c:func:`get_all_spin_singles_and_doubles_4`
|
||
* :c:func:`get_all_spin_singles_and_doubles_n_int`
|
||
|
||
|
||
.. c:function:: get_all_spin_singles_and_doubles_1:
|
||
|
||
|
||
File : :file:`determinants/spindeterminants.irp.f`
|
||
|
||
.. code:: fortran
|
||
|
||
subroutine get_all_spin_singles_and_doubles_1(buffer, idx, spindet, size_buffer, singles, doubles, n_singles, n_doubles)
|
||
|
||
|
||
|
||
Returns the indices of all the single and double excitations in the list of
|
||
unique $\alpha$ determinants.
|
||
|
||
/!\ : The buffer is transposed !
|
||
|
||
|
||
Called by:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:func:`get_all_spin_singles_and_doubles`
|
||
* :c:func:`h_s2_u_0_nstates_openmp_work_1`
|
||
* :c:func:`h_s2_u_0_two_e_nstates_openmp_work_1`
|
||
|
||
|
||
.. c:function:: get_all_spin_singles_and_doubles_2:
|
||
|
||
|
||
File : :file:`determinants/spindeterminants.irp.f_template_1291`
|
||
|
||
.. code:: fortran
|
||
|
||
subroutine get_all_spin_singles_and_doubles_2(buffer, idx, spindet, size_buffer, singles, doubles, n_singles, n_doubles)
|
||
|
||
|
||
|
||
Returns the indices of all the single and double excitations in the list of
|
||
unique $lpha$ determinants.
|
||
|
||
/!\ : The buffer is transposed !
|
||
|
||
|
||
Called by:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:func:`get_all_spin_singles_and_doubles`
|
||
* :c:func:`h_s2_u_0_nstates_openmp_work_2`
|
||
* :c:func:`h_s2_u_0_two_e_nstates_openmp_work_2`
|
||
|
||
|
||
.. c:function:: get_all_spin_singles_and_doubles_3:
|
||
|
||
|
||
File : :file:`determinants/spindeterminants.irp.f_template_1291`
|
||
|
||
.. code:: fortran
|
||
|
||
subroutine get_all_spin_singles_and_doubles_3(buffer, idx, spindet, size_buffer, singles, doubles, n_singles, n_doubles)
|
||
|
||
|
||
|
||
Returns the indices of all the single and double excitations in the list of
|
||
unique $lpha$ determinants.
|
||
|
||
/!\ : The buffer is transposed !
|
||
|
||
|
||
Called by:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:func:`get_all_spin_singles_and_doubles`
|
||
* :c:func:`h_s2_u_0_nstates_openmp_work_3`
|
||
* :c:func:`h_s2_u_0_two_e_nstates_openmp_work_3`
|
||
|
||
|
||
.. c:function:: get_all_spin_singles_and_doubles_4:
|
||
|
||
|
||
File : :file:`determinants/spindeterminants.irp.f_template_1291`
|
||
|
||
.. code:: fortran
|
||
|
||
subroutine get_all_spin_singles_and_doubles_4(buffer, idx, spindet, size_buffer, singles, doubles, n_singles, n_doubles)
|
||
|
||
|
||
|
||
Returns the indices of all the single and double excitations in the list of
|
||
unique $lpha$ determinants.
|
||
|
||
/!\ : The buffer is transposed !
|
||
|
||
|
||
Called by:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:func:`get_all_spin_singles_and_doubles`
|
||
* :c:func:`h_s2_u_0_nstates_openmp_work_4`
|
||
* :c:func:`h_s2_u_0_two_e_nstates_openmp_work_4`
|
||
|
||
|
||
.. c:function:: get_all_spin_singles_and_doubles_n_int:
|
||
|
||
|
||
File : :file:`determinants/spindeterminants.irp.f_template_1291`
|
||
|
||
.. code:: fortran
|
||
|
||
subroutine get_all_spin_singles_and_doubles_N_int(buffer, idx, spindet, size_buffer, singles, doubles, n_singles, n_doubles)
|
||
|
||
|
||
|
||
Returns the indices of all the single and double excitations in the list of
|
||
unique $lpha$ determinants.
|
||
|
||
/!\ : The buffer is transposed !
|
||
|
||
|
||
Needs:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`n_int`
|
||
|
||
Called by:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:func:`get_all_spin_singles_and_doubles`
|
||
* :c:func:`h_s2_u_0_nstates_openmp_work_n_int`
|
||
* :c:func:`h_s2_u_0_two_e_nstates_openmp_work_n_int`
|
||
|
||
|
||
.. c:function:: get_all_spin_singles_n_int:
|
||
|
||
|
||
File : :file:`determinants/spindeterminants.irp.f_template_1291`
|
||
|
||
.. code:: fortran
|
||
|
||
subroutine get_all_spin_singles_N_int(buffer, idx, spindet, size_buffer, singles, n_singles)
|
||
|
||
|
||
|
||
Returns the indices of all the single excitations in the list of
|
||
unique $lpha$ determinants.
|
||
|
||
|
||
Needs:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`n_int`
|
||
|
||
Called by:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:func:`get_all_spin_singles`
|
||
* :c:func:`h_s2_u_0_nstates_openmp_work_n_int`
|
||
* :c:func:`h_s2_u_0_two_e_nstates_openmp_work_n_int`
|
||
|
||
|
||
.. c:function:: get_double_excitation:
|
||
|
||
|
||
File : :file:`determinants/slater_rules.irp.f`
|
||
|
||
.. code:: fortran
|
||
|
||
subroutine get_double_excitation(det1,det2,exc,phase,Nint)
|
||
|
||
|
||
Returns the two excitation operators between two doubly excited determinants and the phase.
|
||
|
||
Called by:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:func:`diag_h_mat_elem_fock`
|
||
* :c:func:`get_excitation`
|
||
* :c:func:`get_s2`
|
||
* :c:func:`i_h_j`
|
||
* :c:func:`i_h_j_s2`
|
||
* :c:func:`i_h_j_two_e`
|
||
* :c:func:`i_h_j_verbose`
|
||
|
||
|
||
.. c:function:: get_double_excitation_spin:
|
||
|
||
|
||
File : :file:`determinants/slater_rules.irp.f`
|
||
|
||
.. code:: fortran
|
||
|
||
subroutine get_double_excitation_spin(det1,det2,exc,phase,Nint)
|
||
|
||
|
||
Returns the two excitation operators between two doubly excited spin-determinants
|
||
and the phase.
|
||
|
||
Called by:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:func:`get_excitation_spin`
|
||
* :c:func:`i_h_j_double_spin`
|
||
|
||
|
||
.. c:function:: get_excitation:
|
||
|
||
|
||
File : :file:`determinants/slater_rules.irp.f`
|
||
|
||
.. code:: fortran
|
||
|
||
subroutine get_excitation(det1,det2,exc,degree,phase,Nint)
|
||
|
||
|
||
Returns the excitation operators between two determinants and the phase.
|
||
|
||
Called by:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:func:`example_determinants`
|
||
* :c:func:`get_phase`
|
||
* :c:func:`pt2_moller_plesset`
|
||
|
||
Calls:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:func:`get_double_excitation`
|
||
* :c:func:`get_excitation_degree`
|
||
* :c:func:`get_single_excitation`
|
||
|
||
|
||
.. c:function:: get_excitation_degree:
|
||
|
||
|
||
File : :file:`determinants/slater_rules.irp.f`
|
||
|
||
.. code:: fortran
|
||
|
||
subroutine get_excitation_degree(key1,key2,degree,Nint)
|
||
|
||
|
||
Returns the excitation degree between two determinants.
|
||
|
||
Called by:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`degree_max_generators`
|
||
* :c:func:`diag_h_mat_elem_fock`
|
||
* :c:func:`example_determinants`
|
||
* :c:data:`exc_degree_per_selectors`
|
||
* :c:func:`get_excitation`
|
||
* :c:func:`get_s2`
|
||
* :c:func:`i_h_j`
|
||
* :c:func:`i_h_j_one_e`
|
||
* :c:func:`i_h_j_s2`
|
||
* :c:func:`i_h_j_two_e`
|
||
* :c:func:`i_h_j_verbose`
|
||
* :c:data:`max_degree_exc`
|
||
* :c:data:`psi_non_cas`
|
||
* :c:func:`pt2_qdpt`
|
||
|
||
|
||
.. c:function:: get_excitation_degree_spin:
|
||
|
||
|
||
File : :file:`determinants/slater_rules.irp.f`
|
||
|
||
.. code:: fortran
|
||
|
||
subroutine get_excitation_degree_spin(key1,key2,degree,Nint)
|
||
|
||
|
||
Returns the excitation degree between two determinants.
|
||
|
||
Called by:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:func:`get_excitation_spin`
|
||
* :c:data:`one_e_dm_mo_alpha`
|
||
* :c:func:`select_singles_and_doubles`
|
||
|
||
|
||
.. c:function:: get_excitation_degree_vector:
|
||
|
||
|
||
File : :file:`determinants/slater_rules.irp.f`
|
||
|
||
.. code:: fortran
|
||
|
||
subroutine get_excitation_degree_vector(key1,key2,degree,Nint,sze,idx)
|
||
|
||
|
||
Applies get_excitation_degree to an array of determinants.
|
||
|
||
Called by:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:func:`routine_example_psi_det`
|
||
|
||
|
||
.. c:function:: get_excitation_degree_vector_double_alpha_beta:
|
||
|
||
|
||
File : :file:`determinants/slater_rules.irp.f`
|
||
|
||
.. code:: fortran
|
||
|
||
subroutine get_excitation_degree_vector_double_alpha_beta(key1,key2,degree,Nint,sze,idx)
|
||
|
||
|
||
Applies get_excitation_degree to an array of determinants and return only the
|
||
single excitations and the connections through exchange integrals.
|
||
|
||
|
||
.. c:function:: get_excitation_degree_vector_single:
|
||
|
||
|
||
File : :file:`determinants/slater_rules.irp.f`
|
||
|
||
.. code:: fortran
|
||
|
||
subroutine get_excitation_degree_vector_single(key1,key2,degree,Nint,sze,idx)
|
||
|
||
|
||
Applies get_excitation_degree to an array of determinants and returns only
|
||
the single excitations.
|
||
|
||
|
||
.. c:function:: get_excitation_degree_vector_single_or_exchange:
|
||
|
||
|
||
File : :file:`determinants/slater_rules.irp.f`
|
||
|
||
.. code:: fortran
|
||
|
||
subroutine get_excitation_degree_vector_single_or_exchange(key1,key2,degree,Nint,sze,idx)
|
||
|
||
|
||
Applies get_excitation_degree to an array of determinants and return only the
|
||
single excitations and the connections through exchange integrals.
|
||
|
||
|
||
.. c:function:: get_excitation_degree_vector_single_or_exchange_verbose:
|
||
|
||
|
||
File : :file:`determinants/slater_rules.irp.f`
|
||
|
||
.. code:: fortran
|
||
|
||
subroutine get_excitation_degree_vector_single_or_exchange_verbose(key1,key2,degree,Nint,sze,idx)
|
||
|
||
|
||
Applies get_excitation_degree to an array of determinants and return only the single
|
||
excitations and the connections through exchange integrals.
|
||
|
||
Needs:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`n_int`
|
||
|
||
Calls:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:func:`debug_det`
|
||
|
||
|
||
.. c:function:: get_excitation_spin:
|
||
|
||
|
||
File : :file:`determinants/slater_rules.irp.f`
|
||
|
||
.. code:: fortran
|
||
|
||
subroutine get_excitation_spin(det1,det2,exc,degree,phase,Nint)
|
||
|
||
|
||
Returns the excitation operators between two determinants and the phase.
|
||
|
||
Calls:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:func:`get_double_excitation_spin`
|
||
* :c:func:`get_excitation_degree_spin`
|
||
* :c:func:`get_single_excitation_spin`
|
||
|
||
|
||
.. c:function:: get_index_in_psi_det_alpha_unique:
|
||
|
||
|
||
File : :file:`determinants/spindeterminants.irp.f`
|
||
|
||
.. code:: fortran
|
||
|
||
integer function get_index_in_psi_det_alpha_unique(key,Nint)
|
||
|
||
|
||
Returns the index of the determinant in the :c:data:`psi_det_alpha_unique` array
|
||
|
||
Needs:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`psi_det_alpha_unique`
|
||
|
||
|
||
.. c:function:: get_index_in_psi_det_beta_unique:
|
||
|
||
|
||
File : :file:`determinants/spindeterminants.irp.f`
|
||
|
||
.. code:: fortran
|
||
|
||
integer function get_index_in_psi_det_beta_unique(key,Nint)
|
||
|
||
|
||
Returns the index of the determinant in the :c:data:`psi_det_beta_unique` array
|
||
|
||
Needs:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`psi_det_beta_unique`
|
||
|
||
|
||
.. c:function:: get_index_in_psi_det_sorted_bit:
|
||
|
||
|
||
File : :file:`determinants/connected_to_ref.irp.f`
|
||
|
||
.. code:: fortran
|
||
|
||
integer function get_index_in_psi_det_sorted_bit(key,Nint)
|
||
|
||
|
||
Returns the index of the determinant in the ``psi_det_sorted_bit`` array
|
||
|
||
Needs:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`psi_det_sorted_bit`
|
||
* :c:data:`n_det`
|
||
|
||
|
||
.. c:function:: get_occupation_from_dets:
|
||
|
||
|
||
File : :file:`determinants/density_matrix.irp.f`
|
||
|
||
.. code:: fortran
|
||
|
||
subroutine get_occupation_from_dets(istate,occupation)
|
||
|
||
|
||
Returns the average occupation of the MOs
|
||
|
||
Needs:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`psi_coef`
|
||
* :c:data:`psi_det`
|
||
* :c:data:`n_int`
|
||
* :c:data:`n_det`
|
||
* :c:data:`mo_num`
|
||
|
||
Calls:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:func:`bitstring_to_list_ab`
|
||
|
||
|
||
.. c:function:: get_phase:
|
||
|
||
|
||
File : :file:`determinants/slater_rules.irp.f`
|
||
|
||
.. code:: fortran
|
||
|
||
subroutine get_phase(key1,key2,phase,Nint)
|
||
|
||
|
||
Returns the phase between key1 and key2.
|
||
|
||
Calls:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:func:`get_excitation`
|
||
|
||
|
||
.. c:function:: get_phasemask_bit:
|
||
|
||
|
||
File : :file:`determinants/slater_rules.irp.f`
|
||
|
||
.. code:: fortran
|
||
|
||
subroutine get_phasemask_bit(det1, pm, Nint)
|
||
|
||
|
||
|
||
|
||
.. c:function:: get_s2:
|
||
|
||
|
||
File : :file:`determinants/s2.irp.f`
|
||
|
||
.. code:: fortran
|
||
|
||
subroutine get_s2(key_i,key_j,Nint,s2)
|
||
|
||
|
||
Returns $\langle S^2 \rangle - S_z^2 S_z$
|
||
|
||
Called by:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:func:`get_uj_s2_ui`
|
||
* :c:func:`h_s2_u_0_nstates_openmp_work_1`
|
||
* :c:func:`h_s2_u_0_nstates_openmp_work_2`
|
||
* :c:func:`h_s2_u_0_nstates_openmp_work_3`
|
||
* :c:func:`h_s2_u_0_nstates_openmp_work_4`
|
||
* :c:func:`h_s2_u_0_nstates_openmp_work_n_int`
|
||
* :c:func:`h_s2_u_0_two_e_nstates_openmp_work_1`
|
||
* :c:func:`h_s2_u_0_two_e_nstates_openmp_work_2`
|
||
* :c:func:`h_s2_u_0_two_e_nstates_openmp_work_3`
|
||
* :c:func:`h_s2_u_0_two_e_nstates_openmp_work_4`
|
||
* :c:func:`h_s2_u_0_two_e_nstates_openmp_work_n_int`
|
||
* :c:func:`i_s2_psi_minilist`
|
||
* :c:data:`s2_matrix_all_dets`
|
||
* :c:func:`s2_u_0_nstates`
|
||
|
||
Calls:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:func:`get_double_excitation`
|
||
* :c:func:`get_excitation_degree`
|
||
|
||
|
||
.. c:function:: get_single_excitation:
|
||
|
||
|
||
File : :file:`determinants/slater_rules.irp.f`
|
||
|
||
.. code:: fortran
|
||
|
||
subroutine get_single_excitation(det1,det2,exc,phase,Nint)
|
||
|
||
|
||
Returns the excitation operator between two singly excited determinants and the phase.
|
||
|
||
Called by:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:func:`diag_h_mat_elem_fock`
|
||
* :c:func:`get_excitation`
|
||
* :c:func:`i_h_j`
|
||
* :c:func:`i_h_j_one_e`
|
||
* :c:func:`i_h_j_s2`
|
||
* :c:func:`i_h_j_two_e`
|
||
* :c:func:`i_h_j_verbose`
|
||
|
||
|
||
.. c:function:: get_single_excitation_from_fock:
|
||
|
||
|
||
File : :file:`determinants/single_excitations.irp.f`
|
||
|
||
.. code:: fortran
|
||
|
||
subroutine get_single_excitation_from_fock(det_1,det_2,h,p,spin,phase,hij)
|
||
|
||
|
||
|
||
Needs:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`ref_closed_shell_bitmask`
|
||
* :c:data:`big_array_coulomb_integrals`
|
||
* :c:data:`fock_operator_closed_shell_ref_bitmask`
|
||
* :c:data:`n_int`
|
||
|
||
Called by:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:func:`i_h_j`
|
||
* :c:func:`i_h_j_s2`
|
||
* :c:func:`i_h_j_single_spin`
|
||
|
||
Calls:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:func:`bitstring_to_list_ab`
|
||
|
||
|
||
.. c:function:: get_single_excitation_spin:
|
||
|
||
|
||
File : :file:`determinants/slater_rules.irp.f`
|
||
|
||
.. code:: fortran
|
||
|
||
subroutine get_single_excitation_spin(det1,det2,exc,phase,Nint)
|
||
|
||
|
||
Returns the excitation operator between two singly excited determinants and the phase.
|
||
|
||
Called by:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:func:`get_excitation_spin`
|
||
* :c:func:`i_h_j_double_alpha_beta`
|
||
* :c:func:`i_h_j_mono_spin_one_e`
|
||
* :c:func:`i_h_j_single_spin`
|
||
* :c:func:`i_wee_j_single`
|
||
* :c:data:`one_e_dm_mo_alpha`
|
||
|
||
|
||
.. c:function:: get_uj_s2_ui:
|
||
|
||
|
||
File : :file:`determinants/s2.irp.f`
|
||
|
||
.. code:: fortran
|
||
|
||
subroutine get_uJ_s2_uI(psi_keys_tmp,psi_coefs_tmp,n,nmax_coefs,nmax_keys,s2,nstates)
|
||
|
||
|
||
returns the matrix elements of S^2 "s2(i,j)" between the "nstates" states
|
||
psi_coefs_tmp(:,i) and psi_coefs_tmp(:,j)
|
||
|
||
Needs:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`n_int`
|
||
|
||
Calls:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:func:`filter_connected`
|
||
* :c:func:`get_s2`
|
||
|
||
|
||
.. c:function:: getmobiles:
|
||
|
||
|
||
File : :file:`determinants/filter_connected.irp.f`
|
||
|
||
.. code:: fortran
|
||
|
||
subroutine getMobiles(key,key_mask, mobiles,Nint)
|
||
|
||
|
||
|
||
Needs:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`mo_num`
|
||
|
||
Called by:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:func:`perturb_buffer_dummy`
|
||
* :c:func:`perturb_buffer_epstein_nesbet`
|
||
* :c:func:`perturb_buffer_epstein_nesbet_2x2`
|
||
* :c:func:`perturb_buffer_epstein_nesbet_2x2_no_ci_diag`
|
||
* :c:func:`perturb_buffer_moller_plesset`
|
||
* :c:func:`perturb_buffer_qdpt`
|
||
|
||
Calls:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:func:`bitstring_to_list`
|
||
|
||
|
||
.. c:function:: i_h_j:
|
||
|
||
|
||
File : :file:`determinants/slater_rules.irp.f`
|
||
|
||
.. code:: fortran
|
||
|
||
subroutine i_H_j(key_i,key_j,Nint,hij)
|
||
|
||
|
||
Returns $\langle i|H|j \rangle$ where $i$ and $j$ are determinants.
|
||
|
||
Needs:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`big_array_coulomb_integrals`
|
||
* :c:data:`mo_two_e_integrals_in_map`
|
||
* :c:data:`big_array_coulomb_integrals`
|
||
* :c:data:`mo_integrals_map`
|
||
|
||
Called by:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`coef_hf_selector`
|
||
* :c:func:`example_determinants`
|
||
* :c:func:`get_d0`
|
||
* :c:func:`get_d1`
|
||
* :c:data:`h_matrix_all_dets`
|
||
* :c:data:`h_matrix_cas`
|
||
* :c:func:`i_h_psi`
|
||
* :c:func:`i_h_psi_minilist`
|
||
* :c:func:`pt2_qdpt`
|
||
* :c:func:`routine_example_psi_det`
|
||
|
||
Calls:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:func:`bitstring_to_list_ab`
|
||
* :c:func:`get_double_excitation`
|
||
* :c:func:`get_excitation_degree`
|
||
* :c:func:`get_single_excitation`
|
||
* :c:func:`get_single_excitation_from_fock`
|
||
|
||
|
||
.. c:function:: i_h_j_double_alpha_beta:
|
||
|
||
|
||
File : :file:`determinants/slater_rules.irp.f`
|
||
|
||
.. code:: fortran
|
||
|
||
subroutine i_H_j_double_alpha_beta(key_i,key_j,Nint,hij)
|
||
|
||
|
||
Returns $\langle i|H|j \rangle$ where $i$ and $j$ are determinants differing by
|
||
an opposite-spin double excitation.
|
||
|
||
Needs:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`big_array_coulomb_integrals`
|
||
* :c:data:`mo_two_e_integrals_in_map`
|
||
* :c:data:`big_array_coulomb_integrals`
|
||
* :c:data:`mo_integrals_map`
|
||
|
||
Called by:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:func:`h_s2_u_0_nstates_openmp_work_1`
|
||
* :c:func:`h_s2_u_0_nstates_openmp_work_2`
|
||
* :c:func:`h_s2_u_0_nstates_openmp_work_3`
|
||
* :c:func:`h_s2_u_0_nstates_openmp_work_4`
|
||
* :c:func:`h_s2_u_0_nstates_openmp_work_n_int`
|
||
* :c:func:`h_s2_u_0_two_e_nstates_openmp_work_1`
|
||
* :c:func:`h_s2_u_0_two_e_nstates_openmp_work_2`
|
||
* :c:func:`h_s2_u_0_two_e_nstates_openmp_work_3`
|
||
* :c:func:`h_s2_u_0_two_e_nstates_openmp_work_4`
|
||
* :c:func:`h_s2_u_0_two_e_nstates_openmp_work_n_int`
|
||
|
||
Calls:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:func:`get_single_excitation_spin`
|
||
|
||
|
||
.. c:function:: i_h_j_double_spin:
|
||
|
||
|
||
File : :file:`determinants/slater_rules.irp.f`
|
||
|
||
.. code:: fortran
|
||
|
||
subroutine i_H_j_double_spin(key_i,key_j,Nint,hij)
|
||
|
||
|
||
Returns $\langle i|H|j \rangle$ where $i$ and $j$ are determinants differing by
|
||
a same-spin double excitation.
|
||
|
||
Needs:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`big_array_coulomb_integrals`
|
||
* :c:data:`mo_two_e_integrals_in_map`
|
||
* :c:data:`mo_integrals_map`
|
||
|
||
Called by:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:func:`h_s2_u_0_nstates_openmp_work_1`
|
||
* :c:func:`h_s2_u_0_nstates_openmp_work_2`
|
||
* :c:func:`h_s2_u_0_nstates_openmp_work_3`
|
||
* :c:func:`h_s2_u_0_nstates_openmp_work_4`
|
||
* :c:func:`h_s2_u_0_nstates_openmp_work_n_int`
|
||
* :c:func:`h_s2_u_0_two_e_nstates_openmp_work_1`
|
||
* :c:func:`h_s2_u_0_two_e_nstates_openmp_work_2`
|
||
* :c:func:`h_s2_u_0_two_e_nstates_openmp_work_3`
|
||
* :c:func:`h_s2_u_0_two_e_nstates_openmp_work_4`
|
||
* :c:func:`h_s2_u_0_two_e_nstates_openmp_work_n_int`
|
||
|
||
Calls:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:func:`get_double_excitation_spin`
|
||
|
||
|
||
.. c:function:: i_h_j_mono_spin_one_e:
|
||
|
||
|
||
File : :file:`determinants/slater_rules_wee_mono.irp.f`
|
||
|
||
.. code:: fortran
|
||
|
||
subroutine i_H_j_mono_spin_one_e(key_i,key_j,Nint,spin,hij)
|
||
|
||
|
||
Returns $\langle i|H|j \rangle$ where $i$ and $j$ are determinants differing by
|
||
a single excitation.
|
||
|
||
Needs:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`mo_one_e_integrals`
|
||
|
||
Calls:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:func:`get_single_excitation_spin`
|
||
|
||
|
||
.. c:function:: i_h_j_one_e:
|
||
|
||
|
||
File : :file:`determinants/slater_rules_wee_mono.irp.f`
|
||
|
||
.. code:: fortran
|
||
|
||
subroutine i_H_j_one_e(key_i,key_j,Nint,hij)
|
||
|
||
|
||
Returns $\langle i|H|j \rangle$ where $i$ and $j$ are determinants.
|
||
|
||
Needs:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`mo_one_e_integrals`
|
||
* :c:data:`n_int`
|
||
|
||
Calls:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:func:`get_excitation_degree`
|
||
* :c:func:`get_single_excitation`
|
||
|
||
|
||
.. c:function:: i_h_j_s2:
|
||
|
||
|
||
File : :file:`determinants/slater_rules.irp.f`
|
||
|
||
.. code:: fortran
|
||
|
||
subroutine i_H_j_s2(key_i,key_j,Nint,hij,s2)
|
||
|
||
|
||
Returns $\langle i|H|j \rangle$ and $\langle i|S^2|j \rangle$
|
||
where $i$ and $j$ are determinants.
|
||
|
||
Needs:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`big_array_coulomb_integrals`
|
||
* :c:data:`mo_two_e_integrals_in_map`
|
||
* :c:data:`big_array_coulomb_integrals`
|
||
* :c:data:`mo_integrals_map`
|
||
|
||
Calls:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:func:`bitstring_to_list_ab`
|
||
* :c:func:`get_double_excitation`
|
||
* :c:func:`get_excitation_degree`
|
||
* :c:func:`get_single_excitation`
|
||
* :c:func:`get_single_excitation_from_fock`
|
||
|
||
|
||
.. c:function:: i_h_j_single_spin:
|
||
|
||
|
||
File : :file:`determinants/slater_rules.irp.f`
|
||
|
||
.. code:: fortran
|
||
|
||
subroutine i_H_j_single_spin(key_i,key_j,Nint,spin,hij)
|
||
|
||
|
||
Returns $\langle i|H|j \rangle$ where $i$ and $j$ are determinants differing by
|
||
a single excitation.
|
||
|
||
Needs:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`big_array_coulomb_integrals`
|
||
* :c:data:`mo_two_e_integrals_in_map`
|
||
|
||
Called by:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:func:`h_s2_u_0_nstates_openmp_work_1`
|
||
* :c:func:`h_s2_u_0_nstates_openmp_work_2`
|
||
* :c:func:`h_s2_u_0_nstates_openmp_work_3`
|
||
* :c:func:`h_s2_u_0_nstates_openmp_work_4`
|
||
* :c:func:`h_s2_u_0_nstates_openmp_work_n_int`
|
||
|
||
Calls:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:func:`get_single_excitation_from_fock`
|
||
* :c:func:`get_single_excitation_spin`
|
||
|
||
|
||
.. c:function:: i_h_j_two_e:
|
||
|
||
|
||
File : :file:`determinants/slater_rules_wee_mono.irp.f`
|
||
|
||
.. code:: fortran
|
||
|
||
subroutine i_H_j_two_e(key_i,key_j,Nint,hij)
|
||
|
||
|
||
Returns $\langle i|H|j \rangle$ where $i$ and $j$ are determinants.
|
||
|
||
Needs:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`ref_bitmask_energy`
|
||
* :c:data:`big_array_coulomb_integrals`
|
||
* :c:data:`mo_two_e_integrals_in_map`
|
||
* :c:data:`big_array_coulomb_integrals`
|
||
* :c:data:`mo_integrals_map`
|
||
|
||
Calls:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:func:`bitstring_to_list_ab`
|
||
* :c:func:`get_double_excitation`
|
||
* :c:func:`get_excitation_degree`
|
||
* :c:func:`get_single_excitation`
|
||
* :c:func:`single_excitation_wee`
|
||
|
||
|
||
.. c:function:: i_h_j_verbose:
|
||
|
||
|
||
File : :file:`determinants/slater_rules.irp.f`
|
||
|
||
.. code:: fortran
|
||
|
||
subroutine i_H_j_verbose(key_i,key_j,Nint,hij,hmono,hdouble,phase)
|
||
|
||
|
||
Returns $\langle i|H|j \rangle$ where $i$ and $j$ are determinants.
|
||
|
||
Needs:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`elec_beta_num`
|
||
* :c:data:`mo_one_e_integrals`
|
||
* :c:data:`mo_two_e_integrals_in_map`
|
||
* :c:data:`elec_alpha_num`
|
||
* :c:data:`mo_integrals_map`
|
||
|
||
Calls:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:func:`bitstring_to_list_ab`
|
||
* :c:func:`get_double_excitation`
|
||
* :c:func:`get_excitation_degree`
|
||
* :c:func:`get_single_excitation`
|
||
|
||
|
||
.. c:function:: i_h_psi:
|
||
|
||
|
||
File : :file:`determinants/slater_rules.irp.f`
|
||
|
||
.. code:: fortran
|
||
|
||
subroutine i_H_psi(key,keys,coef,Nint,Ndet,Ndet_max,Nstate,i_H_psi_array)
|
||
|
||
|
||
Computes $\langle i|H|Psi \rangle = \sum_J c_J \langle i | H | J \rangle$.
|
||
|
||
Uses filter_connected_i_H_psi0 to get all the $|J \rangle$ to which $|i \rangle$
|
||
is connected.
|
||
The i_H_psi_minilist is much faster but requires to build the
|
||
minilists.
|
||
|
||
Called by:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:func:`pt2_epstein_nesbet_2x2`
|
||
* :c:func:`pt2_epstein_nesbet_2x2_no_ci_diag`
|
||
* :c:func:`remove_small_contributions`
|
||
|
||
Calls:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:func:`filter_connected_i_h_psi0`
|
||
* :c:func:`i_h_j`
|
||
|
||
|
||
.. c:function:: i_h_psi_minilist:
|
||
|
||
|
||
File : :file:`determinants/slater_rules.irp.f`
|
||
|
||
.. code:: fortran
|
||
|
||
subroutine i_H_psi_minilist(key,keys,idx_key,N_minilist,coef,Nint,Ndet,Ndet_max,Nstate,i_H_psi_array)
|
||
|
||
|
||
Computes $\langle i|H|\Psi \rangle = \sum_J c_J \langle i|H|J\rangle$.
|
||
|
||
Uses filter_connected_i_H_psi0 to get all the $|J \rangle$ to which $|i \rangle$
|
||
is connected. The $|J\rangle$ are searched in short pre-computed lists.
|
||
|
||
Called by:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:func:`pt2_dummy`
|
||
* :c:func:`pt2_epstein_nesbet`
|
||
* :c:func:`pt2_moller_plesset`
|
||
* :c:func:`pt2_qdpt`
|
||
|
||
Calls:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:func:`filter_connected_i_h_psi0`
|
||
* :c:func:`i_h_j`
|
||
|
||
|
||
.. c:function:: i_s2_psi_minilist:
|
||
|
||
|
||
File : :file:`determinants/s2.irp.f`
|
||
|
||
.. code:: fortran
|
||
|
||
subroutine i_S2_psi_minilist(key,keys,idx_key,N_minilist,coef,Nint,Ndet,Ndet_max,Nstate,i_S2_psi_array)
|
||
|
||
|
||
Computes $\langle i|S^2|\Psi \rangle = \sum_J c_J \langle i|S^2|J \rangle$.
|
||
|
||
Uses filter_connected_i_H_psi0 to get all the $|J\rangle$ to which $|i\rangle$
|
||
is connected. The $|J\rangle$ are searched in short pre-computed lists.
|
||
|
||
Calls:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:func:`filter_connected_i_h_psi0`
|
||
* :c:func:`get_s2`
|
||
|
||
|
||
.. c:function:: i_wee_j_single:
|
||
|
||
|
||
File : :file:`determinants/slater_rules_wee_mono.irp.f`
|
||
|
||
.. code:: fortran
|
||
|
||
subroutine i_Wee_j_single(key_i,key_j,Nint,spin,hij)
|
||
|
||
|
||
Returns $\langle i|H|j \rangle$ where $i$ and $j$ are determinants differing by a
|
||
single excitation.
|
||
|
||
Needs:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`big_array_coulomb_integrals`
|
||
* :c:data:`mo_two_e_integrals_in_map`
|
||
|
||
Called by:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:func:`h_s2_u_0_two_e_nstates_openmp_work_1`
|
||
* :c:func:`h_s2_u_0_two_e_nstates_openmp_work_2`
|
||
* :c:func:`h_s2_u_0_two_e_nstates_openmp_work_3`
|
||
* :c:func:`h_s2_u_0_two_e_nstates_openmp_work_4`
|
||
* :c:func:`h_s2_u_0_two_e_nstates_openmp_work_n_int`
|
||
|
||
Calls:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:func:`get_single_excitation_spin`
|
||
* :c:func:`single_excitation_wee`
|
||
|
||
|
||
.. c:function:: is_connected_to:
|
||
|
||
|
||
File : :file:`determinants/connected_to_ref.irp.f`
|
||
|
||
.. code:: fortran
|
||
|
||
logical function is_connected_to(key,keys,Nint,Ndet)
|
||
|
||
|
||
Returns |true| if determinant ``key`` is connected to ``keys``
|
||
|
||
|
||
.. c:function:: is_connected_to_by_single:
|
||
|
||
|
||
File : :file:`determinants/connected_to_ref.irp.f`
|
||
|
||
.. code:: fortran
|
||
|
||
logical function is_connected_to_by_single(key,keys,Nint,Ndet)
|
||
|
||
|
||
Returns |true| is ``key`` is connected to ``keys`` by a single excitation.
|
||
|
||
|
||
.. c:function:: is_in_wavefunction:
|
||
|
||
|
||
File : :file:`determinants/connected_to_ref.irp.f`
|
||
|
||
.. code:: fortran
|
||
|
||
logical function is_in_wavefunction(key,Nint)
|
||
|
||
|
||
|true| if the determinant ``det`` is in the wave function
|
||
|
||
|
||
.. c:function:: is_spin_flip_possible:
|
||
|
||
|
||
File : :file:`determinants/create_excitations.irp.f`
|
||
|
||
.. code:: fortran
|
||
|
||
logical function is_spin_flip_possible(key_in,i_flip,ispin)
|
||
|
||
|
||
returns |true| if the spin-flip of spin ispin in the orbital i_flip is possible
|
||
on key_in
|
||
|
||
Needs:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`n_int`
|
||
|
||
|
||
.. c:function:: make_s2_eigenfunction:
|
||
|
||
|
||
File : :file:`determinants/occ_pattern.irp.f`
|
||
|
||
.. code:: fortran
|
||
|
||
subroutine make_s2_eigenfunction
|
||
|
||
|
||
|
||
Needs:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`psi_coef`
|
||
* :c:data:`psi_occ_pattern`
|
||
* :c:data:`psi_occ_pattern`
|
||
* :c:data:`elec_alpha_num`
|
||
* :c:data:`n_det`
|
||
* :c:data:`n_int`
|
||
* :c:data:`psi_det`
|
||
|
||
Called by:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:func:`run_cipsi`
|
||
* :c:func:`run_stochastic_cipsi`
|
||
|
||
Calls:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:func:`copy_h_apply_buffer_to_wf`
|
||
* :c:func:`fill_h_apply_buffer_no_selection`
|
||
* :c:func:`occ_pattern_to_dets`
|
||
* :c:func:`occ_pattern_to_dets_size`
|
||
* :c:func:`write_int`
|
||
* :c:func:`write_time`
|
||
|
||
Touches:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`n_det`
|
||
* :c:data:`psi_occ_pattern`
|
||
* :c:data:`c0_weight`
|
||
* :c:data:`psi_coef`
|
||
* :c:data:`psi_det_sorted_bit`
|
||
* :c:data:`psi_det`
|
||
* :c:data:`psi_det_size`
|
||
* :c:data:`psi_det_sorted_bit`
|
||
* :c:data:`psi_occ_pattern`
|
||
|
||
|
||
.. c:function:: occ_pattern_of_det:
|
||
|
||
|
||
File : :file:`determinants/occ_pattern.irp.f`
|
||
|
||
.. code:: fortran
|
||
|
||
subroutine occ_pattern_of_det(d,o,Nint)
|
||
|
||
|
||
Transforms a determinant to an occupation pattern
|
||
|
||
occ(:,1) : Single occupations
|
||
|
||
occ(:,2) : Double occupations
|
||
|
||
|
||
|
||
.. c:function:: occ_pattern_search_key:
|
||
|
||
|
||
File : :file:`determinants/connected_to_ref.irp.f`
|
||
|
||
.. code:: fortran
|
||
|
||
integer*8 function occ_pattern_search_key(det,Nint)
|
||
|
||
|
||
Return an integer*8 corresponding to a determinant index for searching
|
||
|
||
Needs:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`elec_alpha_num`
|
||
|
||
|
||
.. c:function:: occ_pattern_to_dets:
|
||
|
||
|
||
File : :file:`determinants/occ_pattern.irp.f`
|
||
|
||
.. code:: fortran
|
||
|
||
subroutine occ_pattern_to_dets(o,d,sze,n_alpha,Nint)
|
||
|
||
|
||
Generate all possible determinants for a give occ_pattern
|
||
|
||
Needs:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`binom_int`
|
||
|
||
Called by:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:func:`make_s2_eigenfunction`
|
||
* :c:func:`make_selection_buffer_s2`
|
||
|
||
|
||
.. c:function:: occ_pattern_to_dets_size:
|
||
|
||
|
||
File : :file:`determinants/occ_pattern.irp.f`
|
||
|
||
.. code:: fortran
|
||
|
||
subroutine occ_pattern_to_dets_size(o,sze,n_alpha,Nint)
|
||
|
||
|
||
Number of possible determinants for a given occ_pattern
|
||
|
||
Needs:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`binom_int`
|
||
|
||
Called by:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:func:`make_s2_eigenfunction`
|
||
* :c:func:`make_selection_buffer_s2`
|
||
|
||
|
||
.. c:function:: pull_pt2:
|
||
|
||
|
||
File : :file:`determinants/h_apply.irp.f`
|
||
|
||
.. code:: fortran
|
||
|
||
subroutine pull_pt2(zmq_socket_pull,pt2,norm_pert,H_pert_diag,i_generator,N_st,n,task_id)
|
||
|
||
|
||
Pull |PT2| calculation in the collector
|
||
|
||
|
||
.. c:function:: push_pt2:
|
||
|
||
|
||
File : :file:`determinants/h_apply.irp.f`
|
||
|
||
.. code:: fortran
|
||
|
||
subroutine push_pt2(zmq_socket_push,pt2,norm_pert,H_pert_diag,i_generator,N_st,task_id)
|
||
|
||
|
||
Push |PT2| calculation to the collector
|
||
|
||
|
||
.. c:function:: read_dets:
|
||
|
||
|
||
File : :file:`determinants/determinants.irp.f`
|
||
|
||
.. code:: fortran
|
||
|
||
subroutine read_dets(det,Nint,Ndet)
|
||
|
||
|
||
Reads the determinants from the |EZFIO| file
|
||
|
||
Called by:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`psi_det`
|
||
|
||
Calls:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:func:`ezfio_get_determinants_bit_kind`
|
||
* :c:func:`ezfio_get_determinants_n_int`
|
||
* :c:func:`ezfio_get_determinants_psi_det`
|
||
|
||
|
||
.. c:function:: remove_duplicates_in_psi_det:
|
||
|
||
|
||
File : :file:`determinants/h_apply.irp.f`
|
||
|
||
.. code:: fortran
|
||
|
||
subroutine remove_duplicates_in_psi_det(found_duplicates)
|
||
|
||
|
||
Removes duplicate determinants in the wave function.
|
||
|
||
Needs:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`psi_coef`
|
||
* :c:data:`psi_det_sorted_bit`
|
||
* :c:data:`c0_weight`
|
||
* :c:data:`n_det`
|
||
* :c:data:`psi_det_sorted_bit`
|
||
* :c:data:`n_int`
|
||
* :c:data:`psi_det`
|
||
* :c:data:`psi_det_sorted`
|
||
|
||
Called by:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:func:`copy_h_apply_buffer_to_wf`
|
||
|
||
Touches:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`n_det`
|
||
* :c:data:`c0_weight`
|
||
* :c:data:`psi_coef`
|
||
* :c:data:`psi_det_sorted_bit`
|
||
* :c:data:`psi_det`
|
||
* :c:data:`psi_det_sorted_bit`
|
||
|
||
|
||
.. c:function:: resize_h_apply_buffer:
|
||
|
||
|
||
File : :file:`determinants/h_apply.irp.f`
|
||
|
||
.. code:: fortran
|
||
|
||
subroutine resize_H_apply_buffer(new_size,iproc)
|
||
|
||
|
||
Resizes the H_apply buffer of proc iproc. The buffer lock should
|
||
be set before calling this function.
|
||
|
||
Needs:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`n_states`
|
||
* :c:data:`h_apply_buffer_allocated`
|
||
* :c:data:`n_det`
|
||
* :c:data:`n_int`
|
||
|
||
Called by:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:func:`fill_h_apply_buffer_no_selection`
|
||
* :c:func:`fill_h_apply_buffer_selection`
|
||
|
||
|
||
.. c:function:: routine_example_psi_det:
|
||
|
||
|
||
File : :file:`determinants/example.irp.f`
|
||
|
||
.. code:: fortran
|
||
|
||
subroutine routine_example_psi_det
|
||
|
||
|
||
subroutine that illustrates the main features available in determinants using many determinants
|
||
|
||
Needs:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`psi_coef`
|
||
* :c:data:`psi_det`
|
||
* :c:data:`n_states`
|
||
* :c:data:`n_det`
|
||
* :c:data:`n_int`
|
||
|
||
Called by:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:func:`example_determinants_psi_det`
|
||
|
||
Calls:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:func:`debug_det`
|
||
* :c:func:`get_excitation_degree_vector`
|
||
* :c:func:`i_h_j`
|
||
|
||
|
||
.. c:function:: s2_u_0:
|
||
|
||
|
||
File : :file:`determinants/s2.irp.f`
|
||
|
||
.. code:: fortran
|
||
|
||
subroutine S2_u_0(v_0,u_0,n,keys_tmp,Nint)
|
||
|
||
|
||
Computes v_0 = S^2|u_0>
|
||
|
||
n : number of determinants
|
||
|
||
|
||
Calls:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:func:`s2_u_0_nstates`
|
||
|
||
|
||
.. c:function:: s2_u_0_nstates:
|
||
|
||
|
||
File : :file:`determinants/s2.irp.f`
|
||
|
||
.. code:: fortran
|
||
|
||
subroutine S2_u_0_nstates(v_0,u_0,n,keys_tmp,Nint,N_st,sze_8)
|
||
|
||
|
||
Computes v_0 = S^2|u_0>
|
||
|
||
n : number of determinants
|
||
|
||
|
||
Needs:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`ref_bitmask_energy`
|
||
|
||
Called by:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:func:`s2_u_0`
|
||
* :c:func:`u_0_s2_u_0`
|
||
|
||
Calls:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:func:`get_s2`
|
||
* :c:func:`sort_dets_ab_v`
|
||
* :c:func:`sort_dets_ba_v`
|
||
|
||
|
||
.. c:function:: save_natural_mos:
|
||
|
||
|
||
File : :file:`determinants/density_matrix.irp.f`
|
||
|
||
.. code:: fortran
|
||
|
||
subroutine save_natural_mos
|
||
|
||
|
||
Save natural orbitals, obtained by diagonalization of the one-body density matrix in
|
||
the |MO| basis
|
||
|
||
Called by:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:func:`save_natorb`
|
||
|
||
Calls:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:func:`save_mos`
|
||
* :c:func:`set_natural_mos`
|
||
|
||
Touches:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`mo_occ`
|
||
|
||
|
||
.. c:function:: save_ref_determinant:
|
||
|
||
|
||
File : :file:`determinants/determinants.irp.f`
|
||
|
||
.. code:: fortran
|
||
|
||
subroutine save_ref_determinant
|
||
|
||
|
||
|
||
Needs:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`n_states`
|
||
* :c:data:`ref_bitmask`
|
||
|
||
Called by:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:func:`save_natorb`
|
||
|
||
Calls:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:func:`save_wavefunction_general`
|
||
|
||
|
||
.. c:function:: save_wavefunction:
|
||
|
||
|
||
File : :file:`determinants/determinants.irp.f`
|
||
|
||
.. code:: fortran
|
||
|
||
subroutine save_wavefunction
|
||
|
||
|
||
Save the wave function into the |EZFIO| file
|
||
|
||
Needs:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`read_wf`
|
||
* :c:data:`n_states`
|
||
* :c:data:`psi_det_sorted`
|
||
* :c:data:`n_det`
|
||
* :c:data:`mpi_master`
|
||
|
||
Called by:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:func:`run_cipsi`
|
||
* :c:func:`run_stochastic_cipsi`
|
||
* :c:func:`zmq_selection`
|
||
|
||
Calls:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:func:`save_wavefunction_general`
|
||
|
||
|
||
.. c:function:: save_wavefunction_general:
|
||
|
||
|
||
File : :file:`determinants/determinants.irp.f`
|
||
|
||
.. code:: fortran
|
||
|
||
subroutine save_wavefunction_general(ndet,nstates,psidet,dim_psicoef,psicoef)
|
||
|
||
|
||
Save the wave function into the |EZFIO| file
|
||
|
||
Needs:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`mpi_master`
|
||
* :c:data:`n_int`
|
||
* :c:data:`mo_label`
|
||
|
||
Called by:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:func:`save_ref_determinant`
|
||
* :c:func:`save_wavefunction`
|
||
* :c:func:`save_wavefunction_truncated`
|
||
* :c:func:`save_wavefunction_unsorted`
|
||
|
||
Calls:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:func:`ezfio_set_determinants_bit_kind`
|
||
* :c:func:`ezfio_set_determinants_mo_label`
|
||
* :c:func:`ezfio_set_determinants_n_det`
|
||
* :c:func:`ezfio_set_determinants_n_int`
|
||
* :c:func:`ezfio_set_determinants_n_states`
|
||
* :c:func:`ezfio_set_determinants_psi_coef`
|
||
* :c:func:`ezfio_set_determinants_psi_det`
|
||
* :c:func:`normalize`
|
||
* :c:func:`write_int`
|
||
|
||
|
||
.. c:function:: save_wavefunction_specified:
|
||
|
||
|
||
File : :file:`determinants/determinants.irp.f`
|
||
|
||
.. code:: fortran
|
||
|
||
subroutine save_wavefunction_specified(ndet,nstates,psidet,psicoef,ndetsave,index_det_save)
|
||
|
||
|
||
Save the wave function into the |EZFIO| file
|
||
|
||
Needs:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`n_int`
|
||
* :c:data:`mo_label`
|
||
|
||
Calls:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:func:`ezfio_set_determinants_bit_kind`
|
||
* :c:func:`ezfio_set_determinants_mo_label`
|
||
* :c:func:`ezfio_set_determinants_n_det`
|
||
* :c:func:`ezfio_set_determinants_n_int`
|
||
* :c:func:`ezfio_set_determinants_n_states`
|
||
* :c:func:`ezfio_set_determinants_psi_coef`
|
||
* :c:func:`ezfio_set_determinants_psi_det`
|
||
* :c:func:`write_int`
|
||
|
||
|
||
.. c:function:: save_wavefunction_truncated:
|
||
|
||
|
||
File : :file:`determinants/determinants.irp.f`
|
||
|
||
.. code:: fortran
|
||
|
||
subroutine save_wavefunction_truncated(thr)
|
||
|
||
|
||
Save the wave function into the |EZFIO| file
|
||
|
||
Needs:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`n_states`
|
||
* :c:data:`psi_det_sorted`
|
||
* :c:data:`n_det`
|
||
* :c:data:`mpi_master`
|
||
|
||
Calls:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:func:`save_wavefunction_general`
|
||
|
||
|
||
.. c:function:: save_wavefunction_unsorted:
|
||
|
||
|
||
File : :file:`determinants/determinants.irp.f`
|
||
|
||
.. code:: fortran
|
||
|
||
subroutine save_wavefunction_unsorted
|
||
|
||
|
||
Save the wave function into the |EZFIO| file
|
||
|
||
Needs:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`psi_coef`
|
||
* :c:data:`psi_det`
|
||
* :c:data:`n_states`
|
||
* :c:data:`n_det`
|
||
* :c:data:`mpi_master`
|
||
|
||
Calls:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:func:`save_wavefunction_general`
|
||
|
||
|
||
.. c:function:: set_natural_mos:
|
||
|
||
|
||
File : :file:`determinants/density_matrix.irp.f`
|
||
|
||
.. code:: fortran
|
||
|
||
subroutine set_natural_mos
|
||
|
||
|
||
Set natural orbitals, obtained by diagonalization of the one-body density matrix
|
||
in the |MO| basis
|
||
|
||
Needs:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`mo_occ`
|
||
* :c:data:`one_e_dm_mo`
|
||
* :c:data:`mo_num`
|
||
|
||
Called by:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:func:`save_natural_mos`
|
||
|
||
Calls:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:func:`mo_as_svd_vectors_of_mo_matrix_eig`
|
||
|
||
Touches:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`mo_occ`
|
||
|
||
|
||
.. c:function:: single_excitation_wee:
|
||
|
||
|
||
File : :file:`determinants/single_excitation_two_e.irp.f`
|
||
|
||
.. code:: fortran
|
||
|
||
subroutine single_excitation_wee(det_1,det_2,h,p,spin,phase,hij)
|
||
|
||
|
||
|
||
Needs:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`ref_closed_shell_bitmask`
|
||
* :c:data:`fock_wee_closed_shell`
|
||
* :c:data:`big_array_coulomb_integrals`
|
||
* :c:data:`n_int`
|
||
|
||
Called by:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:func:`i_h_j_two_e`
|
||
* :c:func:`i_wee_j_single`
|
||
|
||
Calls:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:func:`bitstring_to_list_ab`
|
||
|
||
|
||
.. c:function:: sort_dets_ab:
|
||
|
||
|
||
File : :file:`determinants/sort_dets_ab.irp.f`
|
||
|
||
.. code:: fortran
|
||
|
||
subroutine sort_dets_ab(key, idx, shortcut, N_key, Nint)
|
||
|
||
|
||
Deprecated routine
|
||
|
||
Calls:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:func:`tamiser`
|
||
|
||
|
||
.. c:function:: sort_dets_ab_v:
|
||
|
||
|
||
File : :file:`determinants/sort_dets_ab.irp.f`
|
||
|
||
.. code:: fortran
|
||
|
||
subroutine sort_dets_ab_v(key_in, key_out, idx, shortcut, version, N_key, Nint)
|
||
|
||
|
||
Deprecated routine
|
||
|
||
Called by:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:func:`s2_u_0_nstates`
|
||
* :c:func:`sort_dets_ba_v`
|
||
|
||
Calls:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:func:`tamiser`
|
||
|
||
|
||
.. c:function:: sort_dets_ba_v:
|
||
|
||
|
||
File : :file:`determinants/sort_dets_ab.irp.f`
|
||
|
||
.. code:: fortran
|
||
|
||
subroutine sort_dets_ba_v(key_in, key_out, idx, shortcut, version, N_key, Nint)
|
||
|
||
|
||
Deprecated routine
|
||
|
||
Called by:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:func:`s2_u_0_nstates`
|
||
|
||
Calls:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:func:`sort_dets_ab_v`
|
||
|
||
|
||
.. c:function:: sort_dets_by_det_search_key:
|
||
|
||
|
||
File : :file:`determinants/determinants.irp.f`
|
||
|
||
.. code:: fortran
|
||
|
||
subroutine sort_dets_by_det_search_key(Ndet, det_in, coef_in, sze, det_out, coef_out, N_st)
|
||
|
||
|
||
Determinants are sorted according to their :c:func:`det_search_key`.
|
||
Useful to accelerate the search of a random determinant in the wave
|
||
function.
|
||
|
||
/!\ The first dimension of coef_out and coef_in need to be psi_det_size
|
||
|
||
|
||
Needs:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`n_int`
|
||
|
||
Called by:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`psi_cas_sorted_bit`
|
||
* :c:data:`psi_det_sorted_bit`
|
||
* :c:data:`psi_non_cas_sorted_bit`
|
||
|
||
Calls:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:func:`i8sort`
|
||
|
||
|
||
.. c:function:: spin_det_search_key:
|
||
|
||
|
||
File : :file:`determinants/spindeterminants.irp.f`
|
||
|
||
.. code:: fortran
|
||
|
||
integer*8 function spin_det_search_key(det,Nint)
|
||
|
||
|
||
Returns an integer(8) corresponding to a determinant index for searching
|
||
|
||
|
||
.. c:function:: tamiser:
|
||
|
||
|
||
File : :file:`determinants/sort_dets_ab.irp.f`
|
||
|
||
.. code:: fortran
|
||
|
||
subroutine tamiser(key, idx, no, n, Nint, N_key)
|
||
|
||
|
||
|
||
Called by:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:func:`sort_dets_ab`
|
||
* :c:func:`sort_dets_ab_v`
|
||
|
||
|
||
.. c:function:: u_0_s2_u_0:
|
||
|
||
|
||
File : :file:`determinants/s2.irp.f`
|
||
|
||
.. code:: fortran
|
||
|
||
subroutine u_0_S2_u_0(e_0,u_0,n,keys_tmp,Nint,N_st,sze_8)
|
||
|
||
|
||
Computes e_0 = <u_0|S2|u_0>/<u_0|u_0>
|
||
|
||
n : number of determinants
|
||
|
||
|
||
Needs:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`s_z`
|
||
|
||
Called by:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`ci_electronic_energy`
|
||
* :c:data:`s2_values`
|
||
|
||
Calls:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:func:`s2_u_0_nstates`
|
||
|
||
|
||
.. c:function:: wf_of_psi_bilinear_matrix:
|
||
|
||
|
||
File : :file:`determinants/spindeterminants.irp.f`
|
||
|
||
.. code:: fortran
|
||
|
||
subroutine wf_of_psi_bilinear_matrix(truncate)
|
||
|
||
|
||
Generate a wave function containing all possible products
|
||
of $\alpha$ and $\beta$ determinants
|
||
|
||
Needs:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`psi_coef`
|
||
* :c:data:`psi_det_beta_unique`
|
||
* :c:data:`psi_det_alpha_unique`
|
||
* :c:data:`n_states`
|
||
* :c:data:`n_det`
|
||
* :c:data:`psi_bilinear_matrix_values`
|
||
* :c:data:`n_int`
|
||
* :c:data:`psi_det`
|
||
* :c:data:`psi_det_sorted`
|
||
|
||
Touches:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`n_det`
|
||
* :c:data:`psi_coef`
|
||
* :c:data:`psi_det`
|
||
|
||
|
||
.. c:function:: write_spindeterminants:
|
||
|
||
|
||
File : :file:`determinants/spindeterminants.irp.f`
|
||
|
||
.. code:: fortran
|
||
|
||
subroutine write_spindeterminants
|
||
|
||
|
||
|
||
Needs:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`psi_det_beta_unique`
|
||
* :c:data:`psi_det_alpha_unique`
|
||
* :c:data:`n_states`
|
||
* :c:data:`n_det`
|
||
* :c:data:`psi_bilinear_matrix_values`
|
||
* :c:data:`n_int`
|
||
|
||
Calls:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:func:`ezfio_set_spindeterminants_bit_kind`
|
||
* :c:func:`ezfio_set_spindeterminants_n_det`
|
||
* :c:func:`ezfio_set_spindeterminants_n_det_alpha`
|
||
* :c:func:`ezfio_set_spindeterminants_n_det_beta`
|
||
* :c:func:`ezfio_set_spindeterminants_n_int`
|
||
* :c:func:`ezfio_set_spindeterminants_n_states`
|
||
* :c:func:`ezfio_set_spindeterminants_psi_coef_matrix_columns`
|
||
* :c:func:`ezfio_set_spindeterminants_psi_coef_matrix_rows`
|
||
* :c:func:`ezfio_set_spindeterminants_psi_coef_matrix_values`
|
||
* :c:func:`ezfio_set_spindeterminants_psi_det_alpha`
|
||
* :c:func:`ezfio_set_spindeterminants_psi_det_beta`
|
||
|
||
|
||
.. c:function:: zmq_get_n_det:
|
||
|
||
|
||
File : :file:`determinants/zmq.irp.f_template_379`
|
||
|
||
.. code:: fortran
|
||
|
||
integer function zmq_get_N_det(zmq_to_qp_run_socket, worker_id)
|
||
|
||
|
||
Get N_det from the qp_run scheduler
|
||
|
||
Needs:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`zmq_state`
|
||
* :c:data:`n_det`
|
||
* :c:data:`mpi_master`
|
||
|
||
|
||
.. c:function:: zmq_get_n_det_alpha_unique:
|
||
|
||
|
||
File : :file:`determinants/zmq.irp.f_template_379`
|
||
|
||
.. code:: fortran
|
||
|
||
integer function zmq_get_N_det_alpha_unique(zmq_to_qp_run_socket, worker_id)
|
||
|
||
|
||
Get N_det_alpha_unique from the qp_run scheduler
|
||
|
||
Needs:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`psi_det_alpha_unique`
|
||
* :c:data:`zmq_state`
|
||
* :c:data:`mpi_master`
|
||
|
||
|
||
.. c:function:: zmq_get_n_det_beta_unique:
|
||
|
||
|
||
File : :file:`determinants/zmq.irp.f_template_379`
|
||
|
||
.. code:: fortran
|
||
|
||
integer function zmq_get_N_det_beta_unique(zmq_to_qp_run_socket, worker_id)
|
||
|
||
|
||
Get N_det_beta_unique from the qp_run scheduler
|
||
|
||
Needs:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`psi_det_beta_unique`
|
||
* :c:data:`zmq_state`
|
||
* :c:data:`mpi_master`
|
||
|
||
|
||
.. c:function:: zmq_get_n_states:
|
||
|
||
|
||
File : :file:`determinants/zmq.irp.f_template_379`
|
||
|
||
.. code:: fortran
|
||
|
||
integer function zmq_get_N_states(zmq_to_qp_run_socket, worker_id)
|
||
|
||
|
||
Get N_states from the qp_run scheduler
|
||
|
||
Needs:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`n_states`
|
||
* :c:data:`zmq_state`
|
||
* :c:data:`mpi_master`
|
||
|
||
|
||
.. c:function:: zmq_get_psi:
|
||
|
||
|
||
File : :file:`determinants/zmq.irp.f`
|
||
|
||
.. code:: fortran
|
||
|
||
integer function zmq_get_psi(zmq_to_qp_run_socket, worker_id)
|
||
|
||
|
||
Get the wave function from the qp_run scheduler
|
||
|
||
Needs:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`psi_coef`
|
||
* :c:data:`psi_det`
|
||
* :c:data:`n_states`
|
||
* :c:data:`n_det`
|
||
* :c:data:`psi_det_size`
|
||
|
||
Touches:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`n_det`
|
||
* :c:data:`n_states`
|
||
* :c:data:`psi_coef`
|
||
* :c:data:`psi_det`
|
||
* :c:data:`psi_det_size`
|
||
|
||
|
||
.. c:function:: zmq_get_psi_bilinear:
|
||
|
||
|
||
File : :file:`determinants/zmq.irp.f`
|
||
|
||
.. code:: fortran
|
||
|
||
integer function zmq_get_psi_bilinear(zmq_to_qp_run_socket, worker_id)
|
||
|
||
|
||
Get the wave function from the qp_run scheduler
|
||
|
||
Needs:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`psi_coef`
|
||
* :c:data:`psi_det_beta_unique`
|
||
* :c:data:`psi_bilinear_matrix_values`
|
||
* :c:data:`psi_det_alpha_unique`
|
||
* :c:data:`n_states`
|
||
* :c:data:`psi_bilinear_matrix_values`
|
||
* :c:data:`psi_bilinear_matrix_values`
|
||
* :c:data:`n_det`
|
||
* :c:data:`psi_det_alpha_unique`
|
||
* :c:data:`psi_det_beta_unique`
|
||
* :c:data:`psi_det_size`
|
||
* :c:data:`psi_det`
|
||
* :c:data:`psi_bilinear_matrix_values`
|
||
|
||
Touches:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`n_det`
|
||
* :c:data:`psi_det_alpha_unique`
|
||
* :c:data:`psi_det_beta_unique`
|
||
* :c:data:`n_states`
|
||
* :c:data:`psi_bilinear_matrix_values`
|
||
* :c:data:`psi_bilinear_matrix_values`
|
||
* :c:data:`psi_bilinear_matrix_values`
|
||
* :c:data:`psi_bilinear_matrix_values`
|
||
* :c:data:`psi_coef`
|
||
* :c:data:`psi_det`
|
||
* :c:data:`psi_det_alpha_unique`
|
||
* :c:data:`psi_det_beta_unique`
|
||
* :c:data:`psi_det_size`
|
||
|
||
|
||
.. c:function:: zmq_get_psi_bilinear_matrix_columns:
|
||
|
||
|
||
File : :file:`determinants/zmq.irp.f_template_500`
|
||
|
||
.. code:: fortran
|
||
|
||
integer*8 function zmq_get_psi_bilinear_matrix_columns(zmq_to_qp_run_socket,worker_id)
|
||
|
||
|
||
Get psi_bilinear_matrix_columns on the qp_run scheduler
|
||
|
||
Needs:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`psi_bilinear_matrix_values`
|
||
|
||
|
||
.. c:function:: zmq_get_psi_bilinear_matrix_order:
|
||
|
||
|
||
File : :file:`determinants/zmq.irp.f_template_500`
|
||
|
||
.. code:: fortran
|
||
|
||
integer*8 function zmq_get_psi_bilinear_matrix_order(zmq_to_qp_run_socket,worker_id)
|
||
|
||
|
||
Get psi_bilinear_matrix_order on the qp_run scheduler
|
||
|
||
Needs:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`psi_bilinear_matrix_values`
|
||
|
||
|
||
.. c:function:: zmq_get_psi_bilinear_matrix_rows:
|
||
|
||
|
||
File : :file:`determinants/zmq.irp.f_template_500`
|
||
|
||
.. code:: fortran
|
||
|
||
integer*8 function zmq_get_psi_bilinear_matrix_rows(zmq_to_qp_run_socket,worker_id)
|
||
|
||
|
||
Get psi_bilinear_matrix_rows on the qp_run scheduler
|
||
|
||
Needs:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`psi_bilinear_matrix_values`
|
||
|
||
|
||
.. c:function:: zmq_get_psi_bilinear_matrix_values:
|
||
|
||
|
||
File : :file:`determinants/zmq.irp.f_template_564`
|
||
|
||
.. code:: fortran
|
||
|
||
integer*8 function zmq_get_psi_bilinear_matrix_values(zmq_to_qp_run_socket,worker_id)
|
||
|
||
|
||
get psi_bilinear_matrix_values on the qp_run scheduler
|
||
|
||
Needs:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`psi_bilinear_matrix_values`
|
||
|
||
|
||
.. c:function:: zmq_get_psi_coef:
|
||
|
||
|
||
File : :file:`determinants/zmq.irp.f_template_564`
|
||
|
||
.. code:: fortran
|
||
|
||
integer*8 function zmq_get_psi_coef(zmq_to_qp_run_socket,worker_id)
|
||
|
||
|
||
get psi_coef on the qp_run scheduler
|
||
|
||
Needs:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`psi_coef`
|
||
|
||
|
||
.. c:function:: zmq_get_psi_det:
|
||
|
||
|
||
File : :file:`determinants/zmq.irp.f_template_440`
|
||
|
||
.. code:: fortran
|
||
|
||
integer*8 function zmq_get_psi_det(zmq_to_qp_run_socket,worker_id)
|
||
|
||
|
||
Get psi_det on the qp_run scheduler
|
||
|
||
Needs:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`psi_det`
|
||
|
||
|
||
.. c:function:: zmq_get_psi_det_alpha_unique:
|
||
|
||
|
||
File : :file:`determinants/zmq.irp.f_template_440`
|
||
|
||
.. code:: fortran
|
||
|
||
integer*8 function zmq_get_psi_det_alpha_unique(zmq_to_qp_run_socket,worker_id)
|
||
|
||
|
||
Get psi_det_alpha_unique on the qp_run scheduler
|
||
|
||
Needs:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`psi_det_alpha_unique`
|
||
|
||
|
||
.. c:function:: zmq_get_psi_det_beta_unique:
|
||
|
||
|
||
File : :file:`determinants/zmq.irp.f_template_440`
|
||
|
||
.. code:: fortran
|
||
|
||
integer*8 function zmq_get_psi_det_beta_unique(zmq_to_qp_run_socket,worker_id)
|
||
|
||
|
||
Get psi_det_beta_unique on the qp_run scheduler
|
||
|
||
Needs:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`psi_det_beta_unique`
|
||
|
||
|
||
.. c:function:: zmq_get_psi_det_size:
|
||
|
||
|
||
File : :file:`determinants/zmq.irp.f_template_379`
|
||
|
||
.. code:: fortran
|
||
|
||
integer function zmq_get_psi_det_size(zmq_to_qp_run_socket, worker_id)
|
||
|
||
|
||
Get psi_det_size from the qp_run scheduler
|
||
|
||
Needs:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`zmq_state`
|
||
* :c:data:`psi_det_size`
|
||
* :c:data:`mpi_master`
|
||
|
||
|
||
.. c:function:: zmq_get_psi_notouch:
|
||
|
||
|
||
File : :file:`determinants/zmq.irp.f`
|
||
|
||
.. code:: fortran
|
||
|
||
integer function zmq_get_psi_notouch(zmq_to_qp_run_socket, worker_id)
|
||
|
||
|
||
Get the wave function from the qp_run scheduler
|
||
|
||
Needs:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`psi_coef`
|
||
* :c:data:`psi_det`
|
||
* :c:data:`n_states`
|
||
* :c:data:`n_int`
|
||
* :c:data:`psi_det_size`
|
||
|
||
|
||
.. c:function:: zmq_put_n_det:
|
||
|
||
|
||
File : :file:`determinants/zmq.irp.f_template_379`
|
||
|
||
.. code:: fortran
|
||
|
||
integer function zmq_put_N_det(zmq_to_qp_run_socket,worker_id)
|
||
|
||
|
||
Put N_det on the qp_run scheduler
|
||
|
||
Needs:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`zmq_state`
|
||
* :c:data:`n_det`
|
||
|
||
|
||
.. c:function:: zmq_put_n_det_alpha_unique:
|
||
|
||
|
||
File : :file:`determinants/zmq.irp.f_template_379`
|
||
|
||
.. code:: fortran
|
||
|
||
integer function zmq_put_N_det_alpha_unique(zmq_to_qp_run_socket,worker_id)
|
||
|
||
|
||
Put N_det_alpha_unique on the qp_run scheduler
|
||
|
||
Needs:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`psi_det_alpha_unique`
|
||
* :c:data:`zmq_state`
|
||
|
||
|
||
.. c:function:: zmq_put_n_det_beta_unique:
|
||
|
||
|
||
File : :file:`determinants/zmq.irp.f_template_379`
|
||
|
||
.. code:: fortran
|
||
|
||
integer function zmq_put_N_det_beta_unique(zmq_to_qp_run_socket,worker_id)
|
||
|
||
|
||
Put N_det_beta_unique on the qp_run scheduler
|
||
|
||
Needs:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`psi_det_beta_unique`
|
||
* :c:data:`zmq_state`
|
||
|
||
|
||
.. c:function:: zmq_put_n_states:
|
||
|
||
|
||
File : :file:`determinants/zmq.irp.f_template_379`
|
||
|
||
.. code:: fortran
|
||
|
||
integer function zmq_put_N_states(zmq_to_qp_run_socket,worker_id)
|
||
|
||
|
||
Put N_states on the qp_run scheduler
|
||
|
||
Needs:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`n_states`
|
||
* :c:data:`zmq_state`
|
||
|
||
|
||
.. c:function:: zmq_put_psi:
|
||
|
||
|
||
File : :file:`determinants/zmq.irp.f`
|
||
|
||
.. code:: fortran
|
||
|
||
integer function zmq_put_psi(zmq_to_qp_run_socket,worker_id)
|
||
|
||
|
||
Put the wave function on the qp_run scheduler
|
||
|
||
|
||
.. c:function:: zmq_put_psi_bilinear:
|
||
|
||
|
||
File : :file:`determinants/zmq.irp.f`
|
||
|
||
.. code:: fortran
|
||
|
||
integer function zmq_put_psi_bilinear(zmq_to_qp_run_socket,worker_id)
|
||
|
||
|
||
Put the wave function on the qp_run scheduler
|
||
|
||
|
||
.. c:function:: zmq_put_psi_bilinear_matrix_columns:
|
||
|
||
|
||
File : :file:`determinants/zmq.irp.f_template_500`
|
||
|
||
.. code:: fortran
|
||
|
||
integer*8 function zmq_put_psi_bilinear_matrix_columns(zmq_to_qp_run_socket,worker_id)
|
||
|
||
|
||
Put psi_bilinear_matrix_columns on the qp_run scheduler
|
||
|
||
Needs:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`psi_bilinear_matrix_values`
|
||
|
||
|
||
.. c:function:: zmq_put_psi_bilinear_matrix_order:
|
||
|
||
|
||
File : :file:`determinants/zmq.irp.f_template_500`
|
||
|
||
.. code:: fortran
|
||
|
||
integer*8 function zmq_put_psi_bilinear_matrix_order(zmq_to_qp_run_socket,worker_id)
|
||
|
||
|
||
Put psi_bilinear_matrix_order on the qp_run scheduler
|
||
|
||
Needs:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`psi_bilinear_matrix_values`
|
||
|
||
|
||
.. c:function:: zmq_put_psi_bilinear_matrix_rows:
|
||
|
||
|
||
File : :file:`determinants/zmq.irp.f_template_500`
|
||
|
||
.. code:: fortran
|
||
|
||
integer*8 function zmq_put_psi_bilinear_matrix_rows(zmq_to_qp_run_socket,worker_id)
|
||
|
||
|
||
Put psi_bilinear_matrix_rows on the qp_run scheduler
|
||
|
||
Needs:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`psi_bilinear_matrix_values`
|
||
|
||
|
||
.. c:function:: zmq_put_psi_bilinear_matrix_values:
|
||
|
||
|
||
File : :file:`determinants/zmq.irp.f_template_564`
|
||
|
||
.. code:: fortran
|
||
|
||
integer*8 function zmq_put_psi_bilinear_matrix_values(zmq_to_qp_run_socket,worker_id)
|
||
|
||
|
||
Put psi_bilinear_matrix_values on the qp_run scheduler
|
||
|
||
Needs:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`psi_bilinear_matrix_values`
|
||
|
||
|
||
.. c:function:: zmq_put_psi_coef:
|
||
|
||
|
||
File : :file:`determinants/zmq.irp.f_template_564`
|
||
|
||
.. code:: fortran
|
||
|
||
integer*8 function zmq_put_psi_coef(zmq_to_qp_run_socket,worker_id)
|
||
|
||
|
||
Put psi_coef on the qp_run scheduler
|
||
|
||
Needs:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`psi_coef`
|
||
|
||
|
||
.. c:function:: zmq_put_psi_det:
|
||
|
||
|
||
File : :file:`determinants/zmq.irp.f_template_440`
|
||
|
||
.. code:: fortran
|
||
|
||
integer*8 function zmq_put_psi_det(zmq_to_qp_run_socket,worker_id)
|
||
|
||
|
||
Put psi_det on the qp_run scheduler
|
||
|
||
Needs:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`psi_det`
|
||
|
||
|
||
.. c:function:: zmq_put_psi_det_alpha_unique:
|
||
|
||
|
||
File : :file:`determinants/zmq.irp.f_template_440`
|
||
|
||
.. code:: fortran
|
||
|
||
integer*8 function zmq_put_psi_det_alpha_unique(zmq_to_qp_run_socket,worker_id)
|
||
|
||
|
||
Put psi_det_alpha_unique on the qp_run scheduler
|
||
|
||
Needs:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`psi_det_alpha_unique`
|
||
|
||
|
||
.. c:function:: zmq_put_psi_det_beta_unique:
|
||
|
||
|
||
File : :file:`determinants/zmq.irp.f_template_440`
|
||
|
||
.. code:: fortran
|
||
|
||
integer*8 function zmq_put_psi_det_beta_unique(zmq_to_qp_run_socket,worker_id)
|
||
|
||
|
||
Put psi_det_beta_unique on the qp_run scheduler
|
||
|
||
Needs:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`psi_det_beta_unique`
|
||
|
||
|
||
.. c:function:: zmq_put_psi_det_size:
|
||
|
||
|
||
File : :file:`determinants/zmq.irp.f_template_379`
|
||
|
||
.. code:: fortran
|
||
|
||
integer function zmq_put_psi_det_size(zmq_to_qp_run_socket,worker_id)
|
||
|
||
|
||
Put psi_det_size on the qp_run scheduler
|
||
|
||
Needs:
|
||
|
||
.. hlist::
|
||
:columns: 3
|
||
|
||
* :c:data:`zmq_state`
|
||
* :c:data:`psi_det_size`
|
||
|