mirror of
https://github.com/LCPQ/quantum_package
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961 lines
18 KiB
ReStructuredText
961 lines
18 KiB
ReStructuredText
.. _mrcc_utils:
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.. program:: mrcc_utils
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.. default-role:: option
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==========
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MRCC_Utils
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==========
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Subroutines and providers required for |MRCC|.
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Providers
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---------
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.. c:var:: active_excitation_to_determinants_idx
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.. code:: text
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integer, allocatable :: active_excitation_to_determinants_idx (0:N_det_ref+1,n_exc_active_sze)
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double precision, allocatable :: active_excitation_to_determinants_val (N_states,N_det_ref+1,n_exc_active_sze)
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File: :file:`amplitudes.irp.f`
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Sparse matrix A containing the matrix to transform the active excitations to determinants : A | \Psi_0 > = | \Psi_SD >
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.. c:var:: active_excitation_to_determinants_val
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.. code:: text
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integer, allocatable :: active_excitation_to_determinants_idx (0:N_det_ref+1,n_exc_active_sze)
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double precision, allocatable :: active_excitation_to_determinants_val (N_states,N_det_ref+1,n_exc_active_sze)
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File: :file:`amplitudes.irp.f`
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Sparse matrix A containing the matrix to transform the active excitations to determinants : A | \Psi_0 > = | \Psi_SD >
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.. c:var:: active_hh_idx
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.. code:: text
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integer :: n_exc_active
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integer, allocatable :: active_pp_idx (hh_nex)
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integer, allocatable :: active_hh_idx (hh_nex)
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logical, allocatable :: is_active_exc (hh_nex)
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File: :file:`amplitudes.irp.f`
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is_active_exc : True if the excitation involves at least one active MO
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n_exc_active : Number of active excitations : Number of excitations without the inactive ones.
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active_hh_idx :
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active_pp_idx :
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.. c:var:: active_pp_idx
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.. code:: text
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integer :: n_exc_active
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integer, allocatable :: active_pp_idx (hh_nex)
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integer, allocatable :: active_hh_idx (hh_nex)
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logical, allocatable :: is_active_exc (hh_nex)
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File: :file:`amplitudes.irp.f`
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is_active_exc : True if the excitation involves at least one active MO
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n_exc_active : Number of active excitations : Number of excitations without the inactive ones.
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active_hh_idx :
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active_pp_idx :
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.. c:var:: dij
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.. code:: text
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double precision, allocatable :: dij (N_det_ref,N_det_non_ref,N_states)
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File: :file:`mrcc_utils.irp.f`
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.. c:var:: dij_unique
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.. code:: text
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double precision, allocatable :: dij_unique (hh_nex,N_states)
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double precision, allocatable :: rho_mrcc (N_det_non_ref,N_states)
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File: :file:`mrcc_utils.irp.f`
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.. c:var:: has_a_unique_parent
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.. code:: text
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logical, allocatable :: has_a_unique_parent (N_det_non_ref)
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File: :file:`amplitudes.irp.f`
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True if the determinant in the non-reference has a unique parent
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.. c:var:: hh_exists
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.. code:: text
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integer, allocatable :: hh_exists (4,N_hh_exists)
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integer, allocatable :: pp_exists (4,N_pp_exists)
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integer, allocatable :: hh_shortcut (0:N_hh_exists + 1)
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integer :: hh_nex
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File: :file:`mrcc_utils.irp.f`
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hh_exists :
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pp_exists :
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hh_shortcut :
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hh_nex : Total number of excitation operators
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.. c:var:: hh_nex
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.. code:: text
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integer, allocatable :: hh_exists (4,N_hh_exists)
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integer, allocatable :: pp_exists (4,N_pp_exists)
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integer, allocatable :: hh_shortcut (0:N_hh_exists + 1)
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integer :: hh_nex
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File: :file:`mrcc_utils.irp.f`
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hh_exists :
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pp_exists :
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hh_shortcut :
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hh_nex : Total number of excitation operators
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.. c:var:: hh_shortcut
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.. code:: text
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integer, allocatable :: hh_exists (4,N_hh_exists)
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integer, allocatable :: pp_exists (4,N_pp_exists)
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integer, allocatable :: hh_shortcut (0:N_hh_exists + 1)
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integer :: hh_nex
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File: :file:`mrcc_utils.irp.f`
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hh_exists :
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pp_exists :
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hh_shortcut :
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hh_nex : Total number of excitation operators
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.. c:var:: hij_mrcc
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.. code:: text
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double precision, allocatable :: hij_mrcc (N_det_non_ref,N_det_ref)
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File: :file:`mrcc_utils.irp.f`
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< ref | H | Non-ref > matrix
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.. c:var:: is_active_exc
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.. code:: text
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integer :: n_exc_active
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integer, allocatable :: active_pp_idx (hh_nex)
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integer, allocatable :: active_hh_idx (hh_nex)
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logical, allocatable :: is_active_exc (hh_nex)
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File: :file:`amplitudes.irp.f`
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is_active_exc : True if the excitation involves at least one active MO
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n_exc_active : Number of active excitations : Number of excitations without the inactive ones.
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active_hh_idx :
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active_pp_idx :
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.. c:var:: lambda_mrcc
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.. code:: text
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double precision, allocatable :: lambda_mrcc (N_states,N_det_non_ref)
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integer, allocatable :: lambda_mrcc_pt2 (0:psi_det_size)
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integer, allocatable :: lambda_mrcc_kept (0:psi_det_size)
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File: :file:`mrcc_utils.irp.f`
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cm/<Psi_0|H|D_m> or perturbative 1/Delta_E(m)
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.. c:var:: lambda_mrcc_kept
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.. code:: text
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double precision, allocatable :: lambda_mrcc (N_states,N_det_non_ref)
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integer, allocatable :: lambda_mrcc_pt2 (0:psi_det_size)
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integer, allocatable :: lambda_mrcc_kept (0:psi_det_size)
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File: :file:`mrcc_utils.irp.f`
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cm/<Psi_0|H|D_m> or perturbative 1/Delta_E(m)
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.. c:var:: lambda_mrcc_pt2
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.. code:: text
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double precision, allocatable :: lambda_mrcc (N_states,N_det_non_ref)
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integer, allocatable :: lambda_mrcc_pt2 (0:psi_det_size)
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integer, allocatable :: lambda_mrcc_kept (0:psi_det_size)
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File: :file:`mrcc_utils.irp.f`
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cm/<Psi_0|H|D_m> or perturbative 1/Delta_E(m)
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.. c:var:: mrcc_ata_ind
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.. code:: text
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integer, allocatable :: mrcc_ata_ind (N_det_ref * n_exc_active_sze)
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double precision, allocatable :: mrcc_ata_val (N_states,N_det_ref * n_exc_active_sze)
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integer, allocatable :: mrcc_col_shortcut (n_exc_active_sze)
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integer, allocatable :: mrcc_n_col (n_exc_active_sze)
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File: :file:`amplitudes.irp.f`
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A is active_excitation_to_determinants in At.A
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.. c:var:: mrcc_ata_val
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.. code:: text
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integer, allocatable :: mrcc_ata_ind (N_det_ref * n_exc_active_sze)
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double precision, allocatable :: mrcc_ata_val (N_states,N_det_ref * n_exc_active_sze)
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integer, allocatable :: mrcc_col_shortcut (n_exc_active_sze)
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integer, allocatable :: mrcc_n_col (n_exc_active_sze)
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File: :file:`amplitudes.irp.f`
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A is active_excitation_to_determinants in At.A
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.. c:var:: mrcc_col_shortcut
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.. code:: text
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integer, allocatable :: mrcc_ata_ind (N_det_ref * n_exc_active_sze)
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double precision, allocatable :: mrcc_ata_val (N_states,N_det_ref * n_exc_active_sze)
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integer, allocatable :: mrcc_col_shortcut (n_exc_active_sze)
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integer, allocatable :: mrcc_n_col (n_exc_active_sze)
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File: :file:`amplitudes.irp.f`
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A is active_excitation_to_determinants in At.A
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.. c:var:: mrcc_n_col
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.. code:: text
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integer, allocatable :: mrcc_ata_ind (N_det_ref * n_exc_active_sze)
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double precision, allocatable :: mrcc_ata_val (N_states,N_det_ref * n_exc_active_sze)
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integer, allocatable :: mrcc_col_shortcut (n_exc_active_sze)
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integer, allocatable :: mrcc_n_col (n_exc_active_sze)
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File: :file:`amplitudes.irp.f`
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A is active_excitation_to_determinants in At.A
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.. c:var:: mrmode
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.. code:: text
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integer :: mrmode
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File: :file:`mrcc_utils.irp.f`
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.. c:var:: n_ex_exists
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.. code:: text
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integer :: n_hh_exists
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integer :: n_pp_exists
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integer :: n_ex_exists
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File: :file:`mrcc_utils.irp.f`
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.. c:var:: n_exc_active
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.. code:: text
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integer :: n_exc_active
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integer, allocatable :: active_pp_idx (hh_nex)
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integer, allocatable :: active_hh_idx (hh_nex)
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logical, allocatable :: is_active_exc (hh_nex)
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File: :file:`amplitudes.irp.f`
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is_active_exc : True if the excitation involves at least one active MO
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n_exc_active : Number of active excitations : Number of excitations without the inactive ones.
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active_hh_idx :
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active_pp_idx :
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.. c:var:: n_exc_active_sze
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.. code:: text
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integer :: n_exc_active_sze
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File: :file:`amplitudes.irp.f`
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Dimension of arrays to avoid zero-sized arrays
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.. c:var:: n_hh_exists
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.. code:: text
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integer :: n_hh_exists
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integer :: n_pp_exists
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integer :: n_ex_exists
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File: :file:`mrcc_utils.irp.f`
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.. c:var:: n_pp_exists
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.. code:: text
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integer :: n_hh_exists
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integer :: n_pp_exists
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integer :: n_ex_exists
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File: :file:`mrcc_utils.irp.f`
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.. c:var:: pp_exists
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.. code:: text
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integer, allocatable :: hh_exists (4,N_hh_exists)
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integer, allocatable :: pp_exists (4,N_pp_exists)
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integer, allocatable :: hh_shortcut (0:N_hh_exists + 1)
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integer :: hh_nex
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File: :file:`mrcc_utils.irp.f`
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hh_exists :
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pp_exists :
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hh_shortcut :
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hh_nex : Total number of excitation operators
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.. c:var:: psi_non_ref_sorted
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.. code:: text
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integer(bit_kind), allocatable :: psi_non_ref_sorted (N_int,2,N_det_non_ref)
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integer, allocatable :: psi_non_ref_sorted_idx (N_det_non_ref)
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File: :file:`mrcc_utils.irp.f`
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.. c:var:: psi_non_ref_sorted_idx
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.. code:: text
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integer(bit_kind), allocatable :: psi_non_ref_sorted (N_int,2,N_det_non_ref)
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integer, allocatable :: psi_non_ref_sorted_idx (N_det_non_ref)
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File: :file:`mrcc_utils.irp.f`
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.. c:var:: psi_ref_lock
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.. code:: text
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integer(omp_lock_kind), allocatable :: psi_ref_lock (psi_det_size)
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File: :file:`mrcc_dress.irp.f`
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Locks on ref determinants to fill delta_ij
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.. c:var:: rho_mrcc
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.. code:: text
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double precision, allocatable :: dij_unique (hh_nex,N_states)
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double precision, allocatable :: rho_mrcc (N_det_non_ref,N_states)
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File: :file:`mrcc_utils.irp.f`
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Subroutines / functions
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-----------------------
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.. c:function:: apply_hole_local
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.. code:: text
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subroutine apply_hole_local(det, exc, res, ok, Nint)
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File: :file:`mrcc_utils.irp.f`
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.. c:function:: apply_particle_local
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.. code:: text
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subroutine apply_particle_local(det, exc, res, ok, Nint)
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File: :file:`mrcc_utils.irp.f`
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.. c:function:: dec_exc
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.. code:: text
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subroutine dec_exc(exc, h1, h2, p1, p2)
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File: :file:`mrcc_utils.irp.f`
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.. c:function:: exc_inf
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.. code:: text
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logical function exc_inf(exc1, exc2)
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File: :file:`mrcc_utils.irp.f`
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.. c:function:: exccmp
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.. code:: text
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integer function excCmp(exc1, exc2)
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File: :file:`mrcc_utils.irp.f`
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.. c:function:: exceq
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.. code:: text
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logical function excEq(exc1, exc2)
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File: :file:`mrcc_utils.irp.f`
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.. c:function:: find_triples_and_quadruples
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.. code:: text
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subroutine find_triples_and_quadruples(i_generator,n_selected,det_buffer,Nint,tq,N_tq,miniList,N_miniList)
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File: :file:`mrcc_dress.irp.f`
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.. c:function:: find_triples_and_quadruples_micro
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.. code:: text
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subroutine find_triples_and_quadruples_micro(i_generator,n_selected,det_buffer,Nint,tq,N_tq,microlist,ptr_microlist,N_microlist,key_mask)
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File: :file:`mrcc_dress.irp.f`
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.. c:function:: get_dij
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.. code:: text
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double precision function get_dij(det1, det2, s, Nint)
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File: :file:`mrcc_utils.irp.f`
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.. c:function:: get_dij_index
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.. code:: text
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double precision function get_dij_index(II, i, s, Nint)
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File: :file:`mrcc_utils.irp.f`
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.. c:function:: h_apply_mrcc
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.. code:: text
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subroutine H_apply_mrcc(delta_ij_, Nstates, Ndet_non_ref, Ndet_ref)
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File: :file:`h_apply.irp.f_shell_38`
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Calls H_apply on the HF determinant and selects all connected single and double excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
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.. c:function:: h_apply_mrcc_diexc
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.. code:: text
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subroutine H_apply_mrcc_diexc(key_in, key_prev, hole_1,particl_1, hole_2, particl_2, fock_diag_tmp, i_generator, iproc_in , delta_ij_, Nstates, Ndet_non_ref, Ndet_ref )
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File: :file:`h_apply.irp.f_shell_38`
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.. c:function:: h_apply_mrcc_diexcorg
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.. code:: text
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subroutine H_apply_mrcc_diexcOrg(key_in,key_mask,hole_1,particl_1,hole_2, particl_2, fock_diag_tmp, i_generator, iproc_in , delta_ij_, Nstates, Ndet_non_ref, Ndet_ref )
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File: :file:`h_apply.irp.f_shell_38`
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Generate all double excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided.
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.. c:function:: h_apply_mrcc_diexcp
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.. code:: text
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subroutine H_apply_mrcc_diexcP(key_in, fs1, fh1, particl_1, fs2, fh2, particl_2, fock_diag_tmp, i_generator, iproc_in , delta_ij_, Nstates, Ndet_non_ref, Ndet_ref )
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File: :file:`h_apply.irp.f_shell_38`
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.. c:function:: h_apply_mrcc_monoexc
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.. code:: text
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subroutine H_apply_mrcc_monoexc(key_in, hole_1,particl_1,fock_diag_tmp,i_generator,iproc_in , delta_ij_, Nstates, Ndet_non_ref, Ndet_ref )
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File: :file:`h_apply.irp.f_shell_38`
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Generate all single excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided.
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.. c:function:: h_apply_mrcc_pt2
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.. code:: text
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subroutine H_apply_mrcc_PT2(pt2, norm_pert, H_pert_diag, N_st)
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File: :file:`h_apply.irp.f_shell_38`
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Calls H_apply on the HF determinant and selects all connected single and double excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
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.. c:function:: h_apply_mrcc_pt2_diexc
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.. code:: text
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subroutine H_apply_mrcc_PT2_diexc(key_in, key_prev, hole_1,particl_1, hole_2, particl_2, fock_diag_tmp, i_generator, iproc_in ,sum_e_2_pert_in,sum_norm_pert_in,sum_H_pert_diag_in,N_st,Nint )
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File: :file:`h_apply.irp.f_shell_38`
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.. c:function:: h_apply_mrcc_pt2_diexcorg
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.. code:: text
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subroutine H_apply_mrcc_PT2_diexcOrg(key_in,key_mask,hole_1,particl_1,hole_2, particl_2, fock_diag_tmp, i_generator, iproc_in ,sum_e_2_pert_in,sum_norm_pert_in,sum_H_pert_diag_in,N_st,Nint )
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File: :file:`h_apply.irp.f_shell_38`
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Generate all double excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided.
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.. c:function:: h_apply_mrcc_pt2_diexcp
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.. code:: text
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subroutine H_apply_mrcc_PT2_diexcP(key_in, fs1, fh1, particl_1, fs2, fh2, particl_2, fock_diag_tmp, i_generator, iproc_in ,sum_e_2_pert_in,sum_norm_pert_in,sum_H_pert_diag_in,N_st,Nint )
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File: :file:`h_apply.irp.f_shell_38`
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.. c:function:: h_apply_mrcc_pt2_monoexc
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.. code:: text
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subroutine H_apply_mrcc_PT2_monoexc(key_in, hole_1,particl_1,fock_diag_tmp,i_generator,iproc_in ,sum_e_2_pert_in,sum_norm_pert_in,sum_H_pert_diag_in,N_st,Nint )
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File: :file:`h_apply.irp.f_shell_38`
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Generate all single excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided.
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.. c:function:: h_apply_mrcepa_pt2
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.. code:: text
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subroutine H_apply_mrcepa_PT2(pt2, norm_pert, H_pert_diag, N_st)
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File: :file:`h_apply.irp.f_shell_38`
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Calls H_apply on the HF determinant and selects all connected single and double excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
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.. c:function:: h_apply_mrcepa_pt2_diexc
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.. code:: text
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subroutine H_apply_mrcepa_PT2_diexc(key_in, key_prev, hole_1,particl_1, hole_2, particl_2, fock_diag_tmp, i_generator, iproc_in ,sum_e_2_pert_in,sum_norm_pert_in,sum_H_pert_diag_in,N_st,Nint )
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File: :file:`h_apply.irp.f_shell_38`
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.. c:function:: h_apply_mrcepa_pt2_diexcorg
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.. code:: text
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subroutine H_apply_mrcepa_PT2_diexcOrg(key_in,key_mask,hole_1,particl_1,hole_2, particl_2, fock_diag_tmp, i_generator, iproc_in ,sum_e_2_pert_in,sum_norm_pert_in,sum_H_pert_diag_in,N_st,Nint )
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File: :file:`h_apply.irp.f_shell_38`
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Generate all double excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided.
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.. c:function:: h_apply_mrcepa_pt2_diexcp
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.. code:: text
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subroutine H_apply_mrcepa_PT2_diexcP(key_in, fs1, fh1, particl_1, fs2, fh2, particl_2, fock_diag_tmp, i_generator, iproc_in ,sum_e_2_pert_in,sum_norm_pert_in,sum_H_pert_diag_in,N_st,Nint )
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File: :file:`h_apply.irp.f_shell_38`
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.. c:function:: h_apply_mrcepa_pt2_monoexc
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.. code:: text
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subroutine H_apply_mrcepa_PT2_monoexc(key_in, hole_1,particl_1,fock_diag_tmp,i_generator,iproc_in ,sum_e_2_pert_in,sum_norm_pert_in,sum_H_pert_diag_in,N_st,Nint )
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File: :file:`h_apply.irp.f_shell_38`
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Generate all single excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided.
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.. c:function:: is_generable
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.. code:: text
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logical function is_generable(det1, det2, Nint)
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File: :file:`mrcc_utils.irp.f`
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.. c:function:: mrcc_dress
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.. code:: text
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subroutine mrcc_dress(delta_ij_, Nstates, Ndet_non_ref, Ndet_ref,i_generator,n_selected,det_buffer,Nint,iproc,key_mask)
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File: :file:`mrcc_dress.irp.f`
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.. c:function:: searchdet
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.. code:: text
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integer function searchDet(dets, det, n, Nint)
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File: :file:`mrcc_utils.irp.f`
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.. c:function:: searchexc
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.. code:: text
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integer function searchExc(excs, exc, n)
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File: :file:`mrcc_utils.irp.f`
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.. c:function:: sort_det
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.. code:: text
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subroutine sort_det(key, idx, N_key, Nint)
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File: :file:`mrcc_utils.irp.f`
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.. c:function:: sort_exc
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.. code:: text
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subroutine sort_exc(key, N_key)
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File: :file:`mrcc_utils.irp.f`
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.. c:function:: tamise_exc
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.. code:: text
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subroutine tamise_exc(key, no, n, N_key)
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File: :file:`mrcc_utils.irp.f`
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Uncodumented : TODO
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.. c:function:: unsortedsearchdet
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.. code:: text
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integer function unsortedSearchDet(dets, det, n, Nint)
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File: :file:`mrcc_utils.irp.f`
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