2021-02-24 09:47:16 +01:00
|
|
|
! Licence information goes here
|
|
|
|
|
!
|
|
|
|
|
!
|
|
|
|
|
|
|
|
|
|
#if defined HAVE_CONFIG_H
|
|
|
|
|
# include "config.h"
|
|
|
|
|
#endif
|
|
|
|
|
|
|
|
|
|
#define THIS_FILE "keywords.F90"
|
|
|
|
|
|
|
|
|
|
!=====================================================================
|
|
|
|
|
!
|
|
|
|
|
! This file is a part of parser module of CHAMP
|
|
|
|
|
! It contains the variables, their default values, a short descriptions.
|
|
|
|
|
! The variables are initiazed with their default values here.
|
|
|
|
|
! These values will be changed by the parsed input
|
|
|
|
|
!
|
|
|
|
|
! Ravindra Shinde
|
|
|
|
|
!
|
|
|
|
|
!=====================================================================
|
|
|
|
|
|
|
|
|
|
MODULE keywords
|
|
|
|
|
|
2021-02-25 01:34:11 +01:00
|
|
|
|
|
|
|
|
use iso_fortran_env
|
2021-02-25 10:06:23 +01:00
|
|
|
use periodic_table, only: atom_t, element
|
2021-02-24 09:47:16 +01:00
|
|
|
|
|
|
|
|
implicit none
|
|
|
|
|
|
2021-02-25 12:41:14 +01:00
|
|
|
public :: title
|
|
|
|
|
public :: path_pool
|
|
|
|
|
public :: file_input, file_output
|
|
|
|
|
public :: file_basis
|
2021-03-26 04:07:08 +01:00
|
|
|
public :: file_molecule
|
2021-02-25 12:41:14 +01:00
|
|
|
public :: file_determinants
|
2021-03-26 04:07:08 +01:00
|
|
|
|
2021-02-25 01:34:11 +01:00
|
|
|
public :: etrial, energy_trial
|
2021-03-26 04:07:08 +01:00
|
|
|
|
2021-02-25 01:34:11 +01:00
|
|
|
public :: tau ! time-step in dmc
|
|
|
|
|
public :: nelec ! number of electrons
|
|
|
|
|
public :: nup, nalpha ! number of up-spin electrons
|
|
|
|
|
public :: ndown, nbeta ! number of down-spin electrons
|
|
|
|
|
public :: ncent, natoms, ncenters, ncentres ! number of atoms/centers
|
|
|
|
|
public :: iwctype ! specify atom-type for each atom
|
2021-03-03 15:53:47 +01:00
|
|
|
|
2021-02-25 11:16:21 +01:00
|
|
|
public :: cent !atom_coords ! atom positions
|
2021-02-25 01:34:11 +01:00
|
|
|
public :: ndet, ndeterminants ! number of determinants in wavefunction
|
2021-02-25 11:16:21 +01:00
|
|
|
public :: cdet !det_coeffs ! coefficients of determinants
|
2021-02-25 01:34:11 +01:00
|
|
|
public :: iworbd ! which orbitals enter in which determinants
|
2021-03-26 04:07:08 +01:00
|
|
|
|
|
|
|
|
public :: nspin1
|
|
|
|
|
|
2021-02-25 01:34:11 +01:00
|
|
|
|
2021-03-26 01:45:43 +01:00
|
|
|
public :: optimize_wave
|
2021-02-25 14:57:29 +01:00
|
|
|
public :: optimize_ci
|
|
|
|
|
|
|
|
|
|
public :: ncore
|
|
|
|
|
public :: nextorb
|
|
|
|
|
|
|
|
|
|
public :: sr_tau
|
|
|
|
|
public :: sr_eps
|
2021-03-26 04:07:08 +01:00
|
|
|
|
2021-02-25 14:57:29 +01:00
|
|
|
public :: energy_tol
|
|
|
|
|
public :: opt_method
|
|
|
|
|
public :: multiple_adiag
|
|
|
|
|
|
2021-02-25 01:34:11 +01:00
|
|
|
|
2021-02-25 11:16:21 +01:00
|
|
|
private :: sp, dp
|
2021-02-24 09:47:16 +01:00
|
|
|
|
2021-02-25 11:16:21 +01:00
|
|
|
integer, parameter :: sp = kind(1.0)
|
|
|
|
|
integer, parameter :: dp = kind(1.0d0)
|
2021-02-24 09:47:16 +01:00
|
|
|
|
|
|
|
|
|
2021-02-25 11:16:21 +01:00
|
|
|
! declarations
|
2021-02-24 09:47:16 +01:00
|
|
|
|
2021-02-25 12:41:14 +01:00
|
|
|
character(len=132) :: title
|
|
|
|
|
character(len=132) :: path_pool
|
|
|
|
|
character(len=132) :: file_input, file_output
|
|
|
|
|
character(len=132) :: file_basis
|
2021-03-03 15:53:47 +01:00
|
|
|
character(len=132) :: file_molecule
|
2021-02-25 12:41:14 +01:00
|
|
|
character(len=132) :: file_determinants
|
2021-02-24 09:47:16 +01:00
|
|
|
|
2021-02-25 11:16:21 +01:00
|
|
|
real(dp), target :: etrial
|
|
|
|
|
real(dp), pointer :: energy_trial => etrial
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
integer :: nelec
|
|
|
|
|
|
|
|
|
|
integer, target :: nup
|
|
|
|
|
integer, pointer :: nalpha => nup
|
|
|
|
|
|
|
|
|
|
integer, target :: ndown
|
|
|
|
|
integer, pointer :: nbeta => ndown
|
|
|
|
|
|
|
|
|
|
integer, target :: nctype
|
|
|
|
|
integer, pointer :: ntypes_atom => nctype
|
|
|
|
|
|
|
|
|
|
integer, target :: ncent
|
|
|
|
|
integer, pointer :: natoms => ncent, ncenters => ncent, ncentres => ncent
|
|
|
|
|
|
|
|
|
|
integer :: iwctype
|
2021-03-03 15:53:47 +01:00
|
|
|
integer, allocatable :: iworbd(:,:) ! to store orbital mapping in determinants
|
2021-02-25 11:16:21 +01:00
|
|
|
|
|
|
|
|
real(dp), allocatable :: cent(:,:)
|
|
|
|
|
|
|
|
|
|
integer, target :: ndet
|
|
|
|
|
integer, pointer :: ndeterminants => ndet
|
|
|
|
|
|
2021-03-04 14:22:26 +01:00
|
|
|
|
2021-02-25 11:16:21 +01:00
|
|
|
real(dp), allocatable :: cdet(:)
|
2021-03-26 04:07:08 +01:00
|
|
|
integer :: nspin1
|
2021-02-25 14:57:29 +01:00
|
|
|
|
2021-03-26 01:45:43 +01:00
|
|
|
logical :: optimize_wave
|
2021-02-25 14:57:29 +01:00
|
|
|
logical :: optimize_ci
|
|
|
|
|
logical :: multiple_adiag
|
|
|
|
|
|
|
|
|
|
integer :: ncore
|
|
|
|
|
integer :: nextorb
|
|
|
|
|
|
2021-03-26 04:07:08 +01:00
|
|
|
real(dp) :: sr_tau, tau
|
2021-02-25 14:57:29 +01:00
|
|
|
real(dp) :: sr_eps
|
|
|
|
|
real(dp) :: energy_tol
|
|
|
|
|
|
|
|
|
|
character(len=20) :: opt_method
|
|
|
|
|
|
2021-02-25 11:16:21 +01:00
|
|
|
end module
|
