Derived type for parameters specifying general simulation parameters which are common to all sampling methods. More...

Public Attributes
integer	mode

integer	n_1

integer	n_2

integer	n_3

integer	n_basis

integer	n_species

integer	n_atoms

logical	static_seed =.false.

character(len=20)	lattice

real(real64)	lattice_parameter

real(real64), dimension(3, 3)	lattice_vectors

real(real64), dimension(3)	basis_vectors

character(len=2), dimension(:), allocatable	species_names

real(real64), dimension(:), allocatable	species_concentrations

integer(int64), dimension(:), allocatable	species_numbers

character(len=50)	interaction_file

integer	interaction_range

integer	wc_range

procedure(hamiltonian), pointer, pass	full_energy => null()

procedure(neighbour), pointer, pass	nbr_energy => null()

procedure(rand_site), pointer, pass	rdm_site => null()

procedure(rand_neighbour), pointer, pass	rdm_nbr => null()

procedure(monte_carlo), pointer, pass	mc_step => null()

Detailed Description

Derived type for parameters specifying general simulation parameters which are common to all sampling methods.

run_params is a derived type specifying general simulation parameters which are common to all sampling methods

Author: C. D. Woodgate

Date: 2020-2025

Parameters

mode	Paramater defining the mode of operation
n_1	Number of atoms in direction 1 (x, for orthorhombic systems)
n_2	Number of atoms in direction 1 (x, for orthorhombic systems)
n_3	Number of atoms in direction 1 (x, for orthorhombic systems)
n_basis	Number of atoms in basis (Note: not user-specified, determined based on lattice type)
n_species	Number of chemical species
n_atoms	Number of atoms in the cell (Note: not user-specified, determined based on size and lattice type)
static_seed	Whether to use a static PRNG seed (for testing)
lattice	String naming the lattice type. Currently 'fcc', 'bcc', and 'simple_cubic' are supported.
lattice_parameter	Lattice constant (Note: only used for i/o of xyz files. Does not affect calculations internally)
lattice_vectors	(Developmental.) Vectors specifying the underlying lattice
basis_vectors	(Developmental.) Set of basis vectors
species_names	Set of names of chemical species (elements)
species_concentrations	Concentrations of each chemical species (cannot specify this and species_numbers)
species_numbers	Number of atoms of each chemical species (cannot specify this and species_concentrations)
interaction_file	Name of file containing atom-atom effective pair interactions
interaction_range	Range (in number of coordination shells) of the EPIs
wc_range	Number of shells (including the on-site values) for calculation of the WC ASRO parameters
full_energy	Function pointer to full Hamiltoninan implmentation used at runtime
nbr_energy	Function pointer to local Hamiltoninan implmentation used at runtime
rdm_site	Function pointer to random lattice site implmentation used at runtime
rdm_nbr	Function pointer to random neighbour implmentation used at runtime
mc_step	Function pointer to Monte Carlo step implmentation used at runtime

Definition at line 56 of file derived_types.f90.

Member Data Documentation

◆ basis_vectors

real(real64), dimension(3) derived_types::run_params::basis_vectors

Definition at line 76 of file derived_types.f90.

76 real(real64), dimension(3) :: basis_vectors

◆ full_energy

procedure(hamiltonian), pointer, pass derived_types::run_params::full_energy => null()

Definition at line 90 of file derived_types.f90.

90 procedure(hamiltonian), pointer, pass :: full_energy => null()

◆ interaction_file

character(len=50) derived_types::run_params::interaction_file

Definition at line 84 of file derived_types.f90.

84 character(len=50) :: interaction_file

◆ interaction_range

integer derived_types::run_params::interaction_range

Definition at line 86 of file derived_types.f90.

86 integer :: interaction_range

◆ lattice

character(len=20) derived_types::run_params::lattice

Definition at line 70 of file derived_types.f90.

70 character(len=20) :: lattice

◆ lattice_parameter

real(real64) derived_types::run_params::lattice_parameter

Definition at line 72 of file derived_types.f90.

72 real(real64) :: lattice_parameter

◆ lattice_vectors

real(real64), dimension(3,3) derived_types::run_params::lattice_vectors

Definition at line 74 of file derived_types.f90.

74 real(real64), dimension(3,3) :: lattice_vectors

◆ mc_step

procedure(monte_carlo), pointer, pass derived_types::run_params::mc_step => null()

Definition at line 98 of file derived_types.f90.

98 procedure(monte_carlo), pointer, pass :: mc_step => null()

◆ mode

integer derived_types::run_params::mode

Definition at line 59 of file derived_types.f90.

59 integer :: mode

◆ n_1

integer derived_types::run_params::n_1

Definition at line 62 of file derived_types.f90.

62 integer :: n_1, n_2, n_3, n_basis

◆ n_2

integer derived_types::run_params::n_2

Definition at line 62 of file derived_types.f90.

◆ n_3

integer derived_types::run_params::n_3

Definition at line 62 of file derived_types.f90.

◆ n_atoms

integer derived_types::run_params::n_atoms

Definition at line 66 of file derived_types.f90.

66 integer :: n_atoms

◆ n_basis

integer derived_types::run_params::n_basis

Definition at line 62 of file derived_types.f90.

◆ n_species

integer derived_types::run_params::n_species

Definition at line 64 of file derived_types.f90.

64 integer :: n_species

◆ nbr_energy

procedure(neighbour), pointer, pass derived_types::run_params::nbr_energy => null()

Definition at line 92 of file derived_types.f90.

92 procedure(neighbour), pointer, pass :: nbr_energy => null()

◆ rdm_nbr

procedure(rand_neighbour), pointer, pass derived_types::run_params::rdm_nbr => null()

Definition at line 96 of file derived_types.f90.

96 procedure(rand_neighbour), pointer, pass :: rdm_nbr => null()

◆ rdm_site

procedure(rand_site), pointer, pass derived_types::run_params::rdm_site => null()

Definition at line 94 of file derived_types.f90.

94 procedure(rand_site), pointer, pass :: rdm_site => null()

◆ species_concentrations

real(real64), dimension(:), allocatable derived_types::run_params::species_concentrations

Definition at line 80 of file derived_types.f90.

80 real(real64), dimension(:), allocatable :: species_concentrations

◆ species_names

character(len=2), dimension(:), allocatable derived_types::run_params::species_names

Definition at line 78 of file derived_types.f90.

78 character(len=2), dimension(:), allocatable :: species_names

◆ species_numbers

integer(int64), dimension(:), allocatable derived_types::run_params::species_numbers

Definition at line 82 of file derived_types.f90.

82 integer(int64), dimension(:), allocatable :: species_numbers

◆ static_seed

logical derived_types::run_params::static_seed =.false.

Definition at line 68 of file derived_types.f90.

68 logical :: static_seed=.false.

◆ wc_range

integer derived_types::run_params::wc_range

Definition at line 88 of file derived_types.f90.

88 integer :: wc_range

The documentation for this type was generated from the following file:

src/derived_types.f90

Public Attributes

Detailed Description

Member Data Documentation

◆ basis_vectors

◆ full_energy

◆ interaction_file

◆ interaction_range

◆ lattice

◆ lattice_parameter

◆ lattice_vectors

◆ mc_step

◆ mode

◆ n_1

◆ n_2

◆ n_3

◆ n_atoms

◆ n_basis

◆ n_species

◆ nbr_energy

◆ rdm_nbr

◆ rdm_site

◆ species_concentrations

◆ species_names

◆ species_numbers

◆ static_seed

◆ wc_range