consts_mpi_ci.f90

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! Copyright 2019
!
! For a comprehensive list of the developers that contributed to these codes
! see the UK-AMOR website.
!
! This file is part of UKRmol-in (UKRmol+ suite).
!
!     UKRmol-in is free software: you can redistribute it and/or modify
!     it under the terms of the GNU General Public License as published by
!     the Free Software Foundation, either version 3 of the License, or
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!     UKRmol-in is distributed in the hope that it will be useful,
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!     MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
!     GNU General Public License for more details.
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!     You should have received a copy of the GNU General Public License
!     along with  UKRmol-in (in source/COPYING). Alternatively, you can also visit
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!> \brief   MPI SCATCI Constants module
!> \authors A Al-Refaie
!> \date    2017
!>
!> This module provides constants used by MPI SCATCI.
!>
!> \note 30/01/2017 - Ahmed Al-Refaie: Initial revision.
!> \note 16/01/2019 - Jakub Benda: Unifom coding style and expanded documentation.
!>
module consts_mpi_ci
 
    use precisn, only: shortint, longint, wp
 
    implicit none
 
    public
 
    !> Maximal length of integer arrays in input namelists
    integer, parameter :: mxint = 1000
 
    !> Number of long integers used to store up to 8 (packed) integral indices
    integer, parameter :: nidx = 2
 
    !> Default limit on the number of eigenvalues printed
    integer, parameter :: max_neig = 400
 
    !> A default memory value (in GiB), we use the default given for per proc in archer
    real(wp), parameter :: default_archer_memory = 2.5
 
    !> The maximum length of a name
    integer, parameter :: name_len_max = 120
 
    !------------------SYMMETRIES--------------------------!
    !>This describes C_inf_v symmetries
    integer, parameter :: symtype_cinfv = 0
    !>This describes D_inf_h symmetries
    integer, parameter :: symtype_dinfh = 1
    !>This describes D_2_h symmetries
    integer, parameter :: symtype_d2h = 2
 
    !-------CI TARGET_FLAG------------------------!
    !> No Ci target contraction (target only run)
    integer, parameter :: no_ci_target = 0
    !>Perform CI target contraction (target+scattering run)
    integer, parameter :: do_ci_target_contract = 1
 
    !------IEXPC FLAG
    !> Use configuration state functions as is
    integer, parameter :: normal_csf = 0
    !> The configuration state functions are prototypes and therefore require expansion
    integer, parameter :: prototype_csf = 1
    !> Generate target wavefunction parameter
    integer, parameter :: generate_target_wf = 0
 
    !-----MATRIX_EVALUATION---------------------!
    !> Matrix is evaluated as a difference from the first element
    integer, parameter :: matrix_evaluate_diff = 0
    !> Matrix is evaluated as full
    integer, parameter :: matrix_evaluate_full = 1
    !> Same as diff but dont evalute integrals belonging to the target state
    integer, parameter :: no_pure_target_integral_diff = 2
    !> Same as full but dont evalute integrals belonging to the target state
    integer, parameter :: no_pure_target_integral = 3
 
    !-----DIAGONALIZATION-----------------------!
    !> No diagonalization
    integer, parameter :: no_diagonalization = 0
    !> Diagonalize
    integer, parameter :: diagonalize = 1
    !> Diagonalize but with no restart
    integer, parameter :: diagonalize_no_restart = 2
    !> Do not diagonalize, just read from file
    integer, parameter :: read_from_file = 3
 
    !----PHASE_CORRECTION------------------------!
    !> No phase correction
    integer, parameter :: normal_phase = -1
    !> Phase correct by negelcting continuum orbitals
    integer, parameter :: neglect_continuum = 0
 
    !--------DIAGONALIZER CHOICE--------------------------!
    !> SCATCI chooses the diagonalizer
    integer, parameter :: scatci_decide = -10
    !> Force a dense diagonalizer (all eigenvalues)
    integer, parameter :: dense_diag = 1
    !> Force a Davidson diagonalizer
    integer, parameter :: davidson_diag = 0
    !> Force an iterative (like ARPACK) diagonalizer
    integer, parameter :: iterative_diag = -1
 
    !> Omit L2 section of the eigenvectors (only keep continuum channels)
    integer, parameter :: save_continuum_coeffs = 1  ! b'001'
    !> Eigenpairs will be saved in memory and passed to CDENPROP and outer interface
    integer, parameter :: pass_to_cdenprop = 2  ! b'010'
    !> Keep only L2 section of the eigenvectors (omit continuum channels)
    integer, parameter :: save_l2_coeffs = 4  ! b'100'
    !> Do not discard any coefficients
    integer, parameter :: save_all_coeffs = save_continuum_coeffs + save_l2_coeffs  ! = b'101' = 5
 
    !--------------------MATRIX CONSTANTS ---------------------------------!
    !> Matrix is dense
    integer, parameter  :: mat_dense  = 0
    !> Matrix is sparse
    integer, parameter  :: mat_sparse = 1
    !> Matrix element storage threshold
    real(wp), parameter :: default_matelem_threshold = 1e-15
    !> Matrix uses C indexing
    integer, parameter  :: matrix_index_c = 0
    !> Matrix uses FORTRAN indexing
    integer, parameter  :: matrix_index_fortran = 1
 
    !> Sort via IJ ordering
    integer, parameter  :: matrix_order_ij = 1
    !> Sort via JI ordering
    integer, parameter  :: matrix_order_ji = 2
    !> Default expansion size for the cache
    integer, parameter  :: default_expand_size = 100000
 
    !--------------------HAMILTONIAN CONSTANTS ---------------------------------!
    !> Hamiltonain is a scattering one
    integer, parameter  :: main_hamiltonian  = 0
    !> Hamiltonain is target one
    integer, parameter  :: target_hamiltonian = 1
 
    !> Default threshold to store integrals
    real(wp), parameter :: default_integral_threshold = 0
 
    !----------ECP CONSTANTS----------------------------------------------!
    integer, parameter :: ecp_type_null = 0
    integer, parameter :: ecp_type_molpro = 1
 
    integer, parameter :: slepc_max_eigenvalues = 100 !This is for the spectrum slicing method
 
end module consts_mpi_ci