mirror of
https://github.com/LCPQ/quantum_package
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383 lines
9.4 KiB
ReStructuredText
383 lines
9.4 KiB
ReStructuredText
.. _psiref_utils:
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.. program:: psiref_utils
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.. default-role:: option
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============
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Psiref_Utils
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============
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Utilities related to the use of a reference wave function. This module
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needs to be loaded with any `psi_ref_*` module.
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Providers
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---------
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.. c:var:: h_matrix_ref
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.. code:: text
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double precision, allocatable :: h_matrix_ref (N_det_ref,N_det_ref)
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File: :file:`psi_ref_utils.irp.f`
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.. c:var:: holes_operators
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.. code:: text
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integer(bit_kind), allocatable :: holes_operators (N_int,2)
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integer(bit_kind), allocatable :: particles_operators (N_int,2)
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File: :file:`psi_ref_excitations_operators.irp.f`
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holes_operators represents an array of integers where all the holes have been done going from psi_ref to psi_non_ref particles_operators represents an array of integers where all the particles have been done going from psi_ref to psi_non_ref
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.. c:var:: idx_non_ref
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.. code:: text
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integer(bit_kind), allocatable :: psi_non_ref (N_int,2,psi_det_size)
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double precision, allocatable :: psi_non_ref_coef (psi_det_size,n_states)
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integer, allocatable :: idx_non_ref (psi_det_size)
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integer, allocatable :: idx_non_ref_rev (psi_det_size)
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integer :: n_det_non_ref
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File: :file:`psi_ref_utils.irp.f`
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Set of determinants which are not part of the reference, defined from the application of the reference bitmask on the determinants. idx_non_ref gives the indice of the determinant in psi_det. idx_non_ref_rev gives the reverse.
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.. c:var:: idx_non_ref_from_sorted
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.. code:: text
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integer, allocatable :: idx_non_ref_from_sorted (N_det)
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File: :file:`psi_ref_utils.irp.f`
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.. c:var:: idx_non_ref_rev
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.. code:: text
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integer(bit_kind), allocatable :: psi_non_ref (N_int,2,psi_det_size)
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double precision, allocatable :: psi_non_ref_coef (psi_det_size,n_states)
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integer, allocatable :: idx_non_ref (psi_det_size)
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integer, allocatable :: idx_non_ref_rev (psi_det_size)
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integer :: n_det_non_ref
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File: :file:`psi_ref_utils.irp.f`
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Set of determinants which are not part of the reference, defined from the application of the reference bitmask on the determinants. idx_non_ref gives the indice of the determinant in psi_det. idx_non_ref_rev gives the reverse.
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.. c:var:: n_det_non_ref
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.. code:: text
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integer(bit_kind), allocatable :: psi_non_ref (N_int,2,psi_det_size)
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double precision, allocatable :: psi_non_ref_coef (psi_det_size,n_states)
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integer, allocatable :: idx_non_ref (psi_det_size)
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integer, allocatable :: idx_non_ref_rev (psi_det_size)
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integer :: n_det_non_ref
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File: :file:`psi_ref_utils.irp.f`
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Set of determinants which are not part of the reference, defined from the application of the reference bitmask on the determinants. idx_non_ref gives the indice of the determinant in psi_det. idx_non_ref_rev gives the reverse.
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.. c:var:: particles_operators
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.. code:: text
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integer(bit_kind), allocatable :: holes_operators (N_int,2)
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integer(bit_kind), allocatable :: particles_operators (N_int,2)
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File: :file:`psi_ref_excitations_operators.irp.f`
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holes_operators represents an array of integers where all the holes have been done going from psi_ref to psi_non_ref particles_operators represents an array of integers where all the particles have been done going from psi_ref to psi_non_ref
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.. c:var:: psi_non_ref
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.. code:: text
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integer(bit_kind), allocatable :: psi_non_ref (N_int,2,psi_det_size)
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double precision, allocatable :: psi_non_ref_coef (psi_det_size,n_states)
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integer, allocatable :: idx_non_ref (psi_det_size)
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integer, allocatable :: idx_non_ref_rev (psi_det_size)
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integer :: n_det_non_ref
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File: :file:`psi_ref_utils.irp.f`
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Set of determinants which are not part of the reference, defined from the application of the reference bitmask on the determinants. idx_non_ref gives the indice of the determinant in psi_det. idx_non_ref_rev gives the reverse.
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.. c:var:: psi_non_ref_coef
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.. code:: text
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integer(bit_kind), allocatable :: psi_non_ref (N_int,2,psi_det_size)
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double precision, allocatable :: psi_non_ref_coef (psi_det_size,n_states)
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integer, allocatable :: idx_non_ref (psi_det_size)
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integer, allocatable :: idx_non_ref_rev (psi_det_size)
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integer :: n_det_non_ref
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File: :file:`psi_ref_utils.irp.f`
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Set of determinants which are not part of the reference, defined from the application of the reference bitmask on the determinants. idx_non_ref gives the indice of the determinant in psi_det. idx_non_ref_rev gives the reverse.
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.. c:var:: psi_non_ref_coef_restart
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.. code:: text
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integer(bit_kind), allocatable :: psi_non_ref_restart (N_int,2,psi_det_size)
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double precision, allocatable :: psi_non_ref_coef_restart (psi_det_size,n_states)
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File: :file:`psi_ref_utils.irp.f`
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Set of determinants which are not part of the reference, defined from the application of the reference bitmask on the determinants. idx_non_ref gives the indice of the determinant in psi_det. But this is with respect to the restart wave function.
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.. c:var:: psi_non_ref_coef_sorted_bit
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.. code:: text
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integer(bit_kind), allocatable :: psi_non_ref_sorted_bit (N_int,2,psi_det_size)
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double precision, allocatable :: psi_non_ref_coef_sorted_bit (psi_det_size,N_states)
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File: :file:`psi_ref_utils.irp.f`
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Reference determinants sorted to accelerate the search of a random determinant in the wave function.
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.. c:var:: psi_non_ref_coef_transp
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.. code:: text
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double precision, allocatable :: psi_non_ref_coef_transp (n_states,psi_det_size)
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File: :file:`psi_ref_utils.irp.f`
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Transposed psi_non_ref_coef
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.. c:var:: psi_non_ref_restart
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.. code:: text
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integer(bit_kind), allocatable :: psi_non_ref_restart (N_int,2,psi_det_size)
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double precision, allocatable :: psi_non_ref_coef_restart (psi_det_size,n_states)
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File: :file:`psi_ref_utils.irp.f`
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Set of determinants which are not part of the reference, defined from the application of the reference bitmask on the determinants. idx_non_ref gives the indice of the determinant in psi_det. But this is with respect to the restart wave function.
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.. c:var:: psi_non_ref_sorted_bit
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.. code:: text
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integer(bit_kind), allocatable :: psi_non_ref_sorted_bit (N_int,2,psi_det_size)
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double precision, allocatable :: psi_non_ref_coef_sorted_bit (psi_det_size,N_states)
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File: :file:`psi_ref_utils.irp.f`
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Reference determinants sorted to accelerate the search of a random determinant in the wave function.
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.. c:var:: psi_ref_coef_diagonalized
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.. code:: text
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double precision, allocatable :: psi_ref_coef_diagonalized (N_det_ref,N_states)
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double precision, allocatable :: psi_ref_energy_diagonalized (N_states)
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File: :file:`psi_ref_utils.irp.f`
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.. c:var:: psi_ref_coef_normalized
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.. code:: text
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double precision, allocatable :: psi_ref_coef_normalized (psi_det_size,n_states)
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File: :file:`psi_ref_utils.irp.f`
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Normalized coefficients of the reference
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.. c:var:: psi_ref_coef_sorted_bit
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.. code:: text
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integer(bit_kind), allocatable :: psi_ref_sorted_bit (N_int,2,psi_det_size)
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double precision, allocatable :: psi_ref_coef_sorted_bit (psi_det_size,N_states)
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File: :file:`psi_ref_utils.irp.f`
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Reference determinants sorted to accelerate the search of a random determinant in the wave function.
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.. c:var:: psi_ref_coef_transp
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.. code:: text
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double precision, allocatable :: psi_ref_coef_transp (n_states,psi_det_size)
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File: :file:`psi_ref_utils.irp.f`
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Transposed psi_ref_coef
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.. c:var:: psi_ref_energy
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.. code:: text
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double precision, allocatable :: psi_ref_energy (N_states)
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File: :file:`psi_ref_utils.irp.f`
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.. c:var:: psi_ref_energy_diagonalized
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.. code:: text
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double precision, allocatable :: psi_ref_coef_diagonalized (N_det_ref,N_states)
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double precision, allocatable :: psi_ref_energy_diagonalized (N_states)
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File: :file:`psi_ref_utils.irp.f`
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.. c:var:: psi_ref_sorted_bit
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.. code:: text
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integer(bit_kind), allocatable :: psi_ref_sorted_bit (N_int,2,psi_det_size)
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double precision, allocatable :: psi_ref_coef_sorted_bit (psi_det_size,N_states)
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File: :file:`psi_ref_utils.irp.f`
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Reference determinants sorted to accelerate the search of a random determinant in the wave function.
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.. c:var:: ref_hamiltonian_matrix
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.. code:: text
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double precision, allocatable :: ref_hamiltonian_matrix (n_det_ref,n_det_ref)
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File: :file:`psi_ref_utils.irp.f`
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H matrix in the Reference space
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Subroutines / functions
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-----------------------
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.. c:function:: extract_ref
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.. code:: text
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subroutine extract_ref
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File: :file:`extract_ref.irp.f`
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Replaces the total wave function by the normalized projection on the reference
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.. c:function:: get_index_in_psi_ref_sorted_bit
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.. code:: text
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integer function get_index_in_psi_ref_sorted_bit(key,Nint)
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File: :file:`psi_ref_utils.irp.f`
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Returns the index of the determinant in the ``psi_ref_sorted_bit`` array
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.. c:function:: is_in_psi_ref
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.. code:: text
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logical function is_in_psi_ref(key,Nint)
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File: :file:`psi_ref_utils.irp.f`
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True if the determinant ``det`` is in the wave function
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