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
!     (at your option) any later version.
!
!     UKRmol-in is distributed in the hope that it will be useful,
!     but WITHOUT ANY WARRANTY; without even the implied warranty of
!     MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
!     GNU General Public License for more details.
!
!     You should have received a copy of the GNU General Public License
!     along with  UKRmol-in (in source/COPYING). Alternatively, you can also visit
!     <https://www.gnu.org/licenses/>.
 
module consts_mpi_ci
 
    use precisn, only: shortint, longint, wp
 
    implicit none
 
    public
 
    integer, parameter :: mxint = 1000
 
    integer, parameter :: max_neig = 400
 
    real(wp), parameter :: default_archer_memory = 2.5
 
    integer, parameter :: name_len_max = 120
 
    !------------------SYMMETRIES--------------------------!
    integer, parameter :: symtype_cinfv = 0
    integer, parameter :: symtype_dinfh = 1
    integer, parameter :: symtype_d2h = 2
 
    !-------CI TARGET_FLAG------------------------!
    integer, parameter :: no_ci_target = 0
    integer, parameter :: do_ci_target_contract = 1
 
    !------IEXPC FLAG
    integer, parameter :: normal_csf = 0
    integer, parameter :: prototype_csf = 1
    integer, parameter :: generate_target_wf = 0
 
    !-----MATRIX_EVALUATION---------------------!
    integer, parameter :: matrix_evaluate_diff = 0
    integer, parameter :: matrix_evaluate_full = 1
    integer, parameter :: no_pure_target_integral_diff = 2
    integer, parameter :: no_pure_target_integral = 3
 
    !-----DIAGONALIZATION-----------------------!
    integer, parameter :: no_diagonalization = 0
    integer, parameter :: diagonalize = 1
    integer, parameter :: diagonalize_no_restart = 2
 
    !----PHASE_CORRECTION------------------------!
    integer, parameter :: normal_phase = -1
    integer, parameter :: neglect_continuum = 0
 
    !--------DIAGONALIZER CHOICE--------------------------!
    integer, parameter :: scatci_decide = -10
    integer, parameter :: dense_diag = 1
    integer, parameter :: davidson_diag = 0
    integer, parameter :: iterative_diag = -1
 
    integer, parameter :: save_continuum_coeffs = 1  ! b'001'
    integer, parameter :: pass_to_cdenprop = 2  ! b'010'
    integer, parameter :: save_l2_coeffs = 4  ! b'100'
    integer, parameter :: save_all_coeffs = save_continuum_coeffs + save_l2_coeffs  ! = b'101' = 5
 
    !--------------------MATRIX CONSTANTS ---------------------------------!
    integer, parameter  :: mat_dense  = 0
    integer, parameter  :: mat_sparse = 1
    real(wp), parameter :: default_matelem_threshold = 1e-15
    integer, parameter  :: matrix_index_c = 0
    integer, parameter  :: matrix_index_fortran = 1
 
    integer, parameter  :: matrix_order_ij = 1
    integer, parameter  :: matrix_order_ji = 2
    integer, parameter  :: default_expand_size = 100000
 
    !--------------------HAMILTONIAN CONSTANTS ---------------------------------!
    integer, parameter  :: main_hamiltonian  = 0
    integer, parameter  :: target_hamiltonian = 1
 
    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