symmetrize_impl Namespace Reference

Functions
void	_print_factor_group_convergence (const Structure &struc, double small_tol, double large_tol, double increment, std::ostream &print_stream)
SymGroup	make_enforced_factor_group (xtal::BasicStructure basic_structure, double enforced_tol)
	Return SymGroup calculated for basic_structure with specified tolerance. More...
void	symmetrize_v1 (fs::path poscar_path, double tol)
void	symmetrize_v2 (fs::path input_poscar_location, fs::path output_poscar_location, double enforced_tol, double input_tol)

Function Documentation

_print_factor_group_convergence()

void symmetrize_impl::_print_factor_group_convergence	(	const Structure &	struc,
		double	small_tol,
		double	large_tol,
		double	increment,
		std::ostream &	print_stream
	)

Definition at line 21 of file symmetrize.cc.

make_enforced_factor_group()

SymGroup symmetrize_impl::make_enforced_factor_group	(	xtal::BasicStructure	basic_structure,
		double	enforced_tol
	)

Return SymGroup calculated for basic_structure with specified tolerance.

Definition at line 60 of file symmetrize.cc.

symmetrize_v1()

void symmetrize_impl::symmetrize_v1	(	fs::path	poscar_path,
		double	tol
	)

Adjust a structure's lattice and basis to increase factor group symmetry

Method:

• Read a VASP POSCAR from "input_poscar_location" and, if not primitive, make its primitive structure.
• Construct a symmetrized lattice such that the point group of the lattice is equal to that of the input structure's lattice when using "enforced_tol" to check for lattice equivalence. The symmetrized lattice vectors are obtaining through a process of applying operations in the enforced point group, averaging, and then rotating to match the original lattice orientation.
• Construct a symmetrized structure with factor group equal to that generated for the input structure when using "enforced_tol" to check for structure equivalence. The symmetrized structure's basis is constructed by setting basis site coordinates equal to the average coordinate positions found after applying each operation in the enforced factor group to the original basis sites.
• Write the symmetrized structure to "output_poscar_location" (default="POSCAR_sym")

Definition at line 94 of file symmetrize.cc.

symmetrize_v2()

void symmetrize_impl::symmetrize_v2	(	fs::path	input_poscar_location,
		fs::path	output_poscar_location,
		double	enforced_tol,
		double	input_tol
	)

Adjust a structure's lattice and basis to increase factor group symmetry

Method:

• Read a VASP POSCAR from "input_poscar_location" and, if not primitive, make its primitive structure.
• Construct a symmetrized lattice such that the point group of the lattice is equal to that of the input structure's lattice when using "enforced_tol" to check for lattice equivalence. The symmetrized lattice vectors are obtaining through a process of applying operations in the enforced point group, averaging, and then rotating to match the original lattice orientation.
• Construct a symmetrized structure with factor group equal to that generated for the input structure when using "enforced_tol" to check for structure equivalence. The symmetrized structure's basis is constructed by setting basis site coordinates equal to the average coordinate positions found after applying each operation in the enforced factor group to the original basis sites.
• Write the symmetrized structure to "output_poscar_location" (default="POSCAR_sym")

Parameters

input_poscar_location	Location of VASP POSCAR style file to read
output_poscar_location	Location to write symmetrized structure (or primitive of input strucure if higher symmetry is not obtained).
enforced_tol	Tolerance used to generate the "enforced factor group"
input_tol	Tolerance used to generate original input structure factor group

Definition at line 169 of file symmetrize.cc.