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https://github.com/TREX-CoE/fparser.git
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126 lines
4.1 KiB
Fortran
126 lines
4.1 KiB
Fortran
! Licence information goes here
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!
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!
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#if defined HAVE_CONFIG_H
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# include "config.h"
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#endif
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#define THIS_FILE "keywords.F90"
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!=====================================================================
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!
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! This file is a part of parser module of CHAMP
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! It contains the variables, their default values, a short descriptions.
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! The variables are initiazed with their default values here.
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! These values will be changed by the parsed input
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!
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! Ravindra Shinde
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!
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!=====================================================================
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MODULE keywords
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use iso_fortran_env
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use periodic_table, only: atom_t, element
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implicit none
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public :: title
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public :: path_pool
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public :: file_input, file_output
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public :: file_basis
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public :: file_molecule
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public :: file_determinants
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public :: etrial, energy_trial
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public :: tau ! time-step in dmc
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public :: nelec ! number of electrons
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public :: nup, nalpha ! number of up-spin electrons
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public :: ndown, nbeta ! number of down-spin electrons
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public :: ncent, natoms, ncenters, ncentres ! number of atoms/centers
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public :: iwctype ! specify atom-type for each atom
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public :: cent !atom_coords ! atom positions
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public :: ndet, ndeterminants ! number of determinants in wavefunction
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public :: cdet !det_coeffs ! coefficients of determinants
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public :: iworbd ! which orbitals enter in which determinants
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public :: nspin1
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public :: optimize_wave
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public :: optimize_ci
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public :: ncore
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public :: nextorb
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public :: sr_tau
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public :: sr_eps
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public :: energy_tol
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public :: opt_method
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public :: multiple_adiag
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private :: sp, dp
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integer, parameter :: sp = kind(1.0)
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integer, parameter :: dp = kind(1.0d0)
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! declarations
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character(len=132) :: title
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character(len=132) :: path_pool
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character(len=132) :: file_input, file_output
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character(len=132) :: file_basis
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character(len=132) :: file_molecule
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character(len=132) :: file_determinants
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real(dp), target :: etrial
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real(dp), pointer :: energy_trial => etrial
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integer :: nelec
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integer, target :: nup
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integer, pointer :: nalpha => nup
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integer, target :: ndown
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integer, pointer :: nbeta => ndown
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integer, target :: nctype
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integer, pointer :: ntypes_atom => nctype
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integer, target :: ncent
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integer, pointer :: natoms => ncent, ncenters => ncent, ncentres => ncent
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integer :: iwctype
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integer, allocatable :: iworbd(:,:) ! to store orbital mapping in determinants
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real(dp), allocatable :: cent(:,:)
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integer, target :: ndet
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integer, pointer :: ndeterminants => ndet
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real(dp), allocatable :: cdet(:)
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integer :: nspin1
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logical :: optimize_wave
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logical :: optimize_ci
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logical :: multiple_adiag
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integer :: ncore
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integer :: nextorb
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real(dp) :: sr_tau, tau
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real(dp) :: sr_eps
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real(dp) :: energy_tol
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character(len=20) :: opt_method
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end module |