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https://github.com/LCPQ/quantum_package
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160 lines
7.4 KiB
ReStructuredText
160 lines
7.4 KiB
ReStructuredText
===========
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Dets Module
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===========
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This module contains the determinants of the CI wave function.
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H is applied on the list of generator determinants. Selected determinants
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are added into the *H_apply buffer*. Then the new wave function is
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constructred as the concatenation of the odl wave function and
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some determinants of the H_apply buffer. Generator determinants are built
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as a subset of the determinants of the wave function.
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Assumptions
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===========
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.. Do not edit this section. It was auto-generated from the
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.. NEEDED_MODULES file.
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* The MOs are orthonormal
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* All the determinants have the same number of electrons
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* The determinants are orthonormal
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* The number of generator determinants <= the number of determinants
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* All the determinants in the H_apply buffer are supposed to be different from the
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wave function determinants
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* All the determinants in the H_apply buffer are supposed to be unique
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Needed Modules
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==============
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.. Do not edit this section. It was auto-generated from the
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.. NEEDED_MODULES file.
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* `AOs <http://github.com/LCPQ/quantum_package/tree/master/src/AOs>`_
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* `BiInts <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts>`_
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* `Bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask>`_
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* `Electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons>`_
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* `Ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files>`_
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* `Hartree_Fock <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock>`_
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* `MonoInts <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts>`_
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* `MOs <http://github.com/LCPQ/quantum_package/tree/master/src/MOs>`_
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* `Nuclei <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei>`_
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* `Output <http://github.com/LCPQ/quantum_package/tree/master/src/Output>`_
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* `Utils <http://github.com/LCPQ/quantum_package/tree/master/src/Utils>`_
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Documentation
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=============
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.. Do not edit this section. It was auto-generated from the
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.. NEEDED_MODULES file.
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`copy_h_apply_buffer_to_wf <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/H_apply.irp.f#L93>`_
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None
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`h_apply_buffer_coef <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/H_apply.irp.f#L82>`_
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Buffer of determinants/coefficients for H_apply. Uninitialized. Filled by H_apply subroutines.
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`h_apply_buffer_det <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/H_apply.irp.f#L81>`_
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Buffer of determinants/coefficients for H_apply. Uninitialized. Filled by H_apply subroutines.
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`h_apply_buffer_n_det <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/H_apply.irp.f#L83>`_
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Buffer of determinants/coefficients for H_apply. Uninitialized. Filled by H_apply subroutines.
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`h_apply_buffer_size <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/H_apply.irp.f#L22>`_
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Size of the H_apply buffer.
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`h_apply_threshold <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/H_apply.irp.f#L3>`_
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Theshold on | <Di|H|Dj> |
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`resize_h_apply_buffer_det <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/H_apply.irp.f#L31>`_
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None
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`n_det <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L11>`_
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Number of determinants in the wave function
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`n_det_generators <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L47>`_
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Number of generator determinants in the wave function
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`n_states <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L3>`_
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Number of states to consider
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`psi_coef <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L20>`_
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The wave function. Initialized with Hartree-Fock
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`psi_det <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L19>`_
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The wave function. Initialized with Hartree-Fock
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`psi_generators <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L55>`_
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Determinants on which H is applied
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`double_exc_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants_bitmasks.irp.f#L40>`_
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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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`n_double_exc_bitmasks <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants_bitmasks.irp.f#L31>`_
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Number of double excitation bitmasks
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`n_single_exc_bitmasks <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants_bitmasks.irp.f#L8>`_
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Number of single excitation bitmasks
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`single_exc_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants_bitmasks.irp.f#L17>`_
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single_exc_bitmask(:,1,i) is the bitmask for holes
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single_exc_bitmask(:,2,i) is the bitmask for particles
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for a given couple of hole/particle excitations i.
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`get_s2 <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/s2.irp.f#L1>`_
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Returns <S^2>
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`a_operator <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L842>`_
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Needed for diag_H_mat_elem
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`ac_operator <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L887>`_
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Needed for diag_H_mat_elem
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`decode_exc <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L76>`_
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Decodes the exc arrays returned by get_excitation.
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h1,h2 : Holes
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p1,p2 : Particles
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s1,s2 : Spins (1:alpha, 2:beta)
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degree : Degree of excitation
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`diag_h_mat_elem <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L779>`_
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Computes <i|H|i>
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`filter_connected <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L602>`_
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Filters out the determinants that are not connected by H
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`filter_connected_i_h_psi0 <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L687>`_
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None
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`get_double_excitation <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L140>`_
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Returns the two excitation operators between two doubly excited determinants and the phase
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`get_excitation <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L30>`_
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Returns the excitation operators between two determinants and the phase
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`get_excitation_degree <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L1>`_
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Returns the excitation degree between two determinants
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`get_excitation_degree_vector <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L518>`_
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Applies get_excitation_degree to an array of determinants
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`get_mono_excitation <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L273>`_
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Returns the excitation operator between two singly excited determinants and the phase
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`get_occ_from_key <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L935>`_
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Returns a list of occupation numbers from a bitstring
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`i_h_j <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L354>`_
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Returns <i|H|j> where i and j are determinants
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`i_h_psim <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L490>`_
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None
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`h_matrix_all_dets <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/utils.irp.f#L1>`_
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H matrix on the basis of the slater deter;inants defined by psi_det
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