aflow.h File Reference

#include <deque>
#include <filesystem>
#include <fstream>
#include <iostream>
#include <istream>
#include <map>
#include <memory>
#include <ostream>
#include <regex>
#include <set>
#include <sstream>
#include <string>
#include <vector>
#include "AUROSTD/aurostd.h"
#include "AUROSTD/aurostd_defs.h"
#include "AUROSTD/aurostd_xcombos.h"
#include "AUROSTD/aurostd_xcomplex.h"
#include "AUROSTD/aurostd_xmatrix.h"
#include "AUROSTD/aurostd_xoption.h"
#include "AUROSTD/aurostd_xparser.h"
#include "AUROSTD/aurostd_xscalar.h"
#include "AUROSTD/aurostd_xserialization.h"
#include "AUROSTD/aurostd_xtensor.h"
#include "AUROSTD/aurostd_xvector.h"
#include "aflow_defs.h"
#include "flow/aflow_xclasses.h"
#include "modules/SYM/aflow_wyckoff.h"
#include "structure/aflow_xatom.h"
#include "structure/aflow_xstructure.h"

Go to the source code of this file.

Classes
struct	aflowlib::_PROTO_PARAMS
class	xOUTCAR
struct	xOUTCAR::bandEnergyOcc
struct	xOUTCAR::bandEnergyOccCompare
class	xDOSCAR
class	xEIGENVAL
class	xPOTCAR
class	xVASPRUNXML
class	xIBZKPT
class	xKPOINTS
class	xCHGCAR
class	xQMVASP
class	xPLASMONICS
class	xAIMSOUT
struct	kEn_st
class	pocc::UFFPara
class	pocc::Atom
class	pocc::Bond
class	xelement::xelement
class	xprototype::xprototype
class	xcombos
class	xcomplex< utype >
class	xmatrix< utype >
class	xoption
class	xvector< utype >
class	plotter::xoption
class	estructure::xoption
class	pflow::xoption

Namespaces
namespace	aflowlib
namespace	soliquidy
namespace	aflow
namespace	KBIN
namespace	ALIEN
namespace	FROZSL
namespace	FINDSYM
namespace	aurostd
namespace	plotter
namespace	estructure
namespace	pocc
namespace	pflow
namespace	xelement
namespace	aflowMachL
namespace	xprototype

Macros
#define	_Getabc_angles   Getabc_angles
#define	JSON_xOUTCAR_MEMBERS
#define	JSON_xDOSCAR_MEMBERS
#define	JSON_xEIGENVAL_MEMBERS    m_initialized, filename, title, number_atoms, number_loops, spin, Vol, POTIM, lattice, temperature, number_electrons, number_kpoints, number_bands, vweight, vkpoint, venergy, carstring, energy_max, energy_min
#define	JSON_xPOTCAR_MEMBERS
#define	JSON_xVASPRUNXML_MEMBERS   m_initialized, filename, natoms, stress, vkpoint, vweights, vforces
#define	JSON_xIBZKPT_MEMBERS   m_initialized, filename, nweights, nkpoints_irreducible, vkpoint, vweights, ntetrahedra, wtetrahedra, vtetrahedra
#define	JSON_xKPOINTS_MEMBERS   title, filename, mode, grid_type, is_KPOINTS_NNN, is_KPOINTS_PATH, nnn_kpoints, ooo_kpoints, nkpoints, path_mode, path, vpath, path_grid, vkpoints, m_initialized
#define	JSON_xQMVASP_MEMBERS   m_initialized, filename, H_atom_relax, H_atom_static, vforces
#define	JSON_xPLASMONICS_MEMBERS   m_initialized, filename, eps, venergy, veels, vdielectric
#define	_SIGMA   1.0

Functions
uint	PflowARGs (std::vector< std::string > &argv, std::vector< std::string > &cmds, aurostd::xoption &vpflow)
void	soliquidy::run_cmd (aurostd::xoption &vpflow, std::istream &input)
aurostd::JSON::object	soliquidy::CalculateEntryLoader (const std::shared_ptr< std::vector< std::shared_ptr< aflowlib::_aflowlib_entry > > > &aflux_result, const std::string &result_folder="", bool create_x3d=false)
aurostd::JSON::object	soliquidy::CalculateWorklist (const std::vector< std::string > &worklist, const std::string &result_folder="", bool create_x3d=false)
aurostd::JSON::object	soliquidy::Calculate (const xstructure &work_structure, const std::filesystem::path &out_folder="", bool create_x3d=false)
template<class utype>
aurostd::JSON::object	soliquidy::CalculateAUID (const utype &auid, const std::string &result_folder="", bool create_x3d=false)
std::vector< uint >	getAtomIndicesByType (const xstructure &xstr, int type)
std::vector< uint >	getAtomIndicesByName (const xstructure &xstr, const std::string &name)
std::vector< uint >	getLeastFrequentAtomTypes (const xstructure &xstr)
std::vector< std::string >	getLeastFrequentAtomSpecies (const xstructure &xstr, bool clean=true)
xstructure	GetStructure (const int &iomode, std::ifstream &input)
xstructure	GetStructure (const int &iomode, const std::string &Directory)
xstructure	SetSDNumbers (const xstructure &a, const std::vector< std::string > &in_sd)
xstructure	SetSDTypes (const xstructure &a, const std::vector< std::string > &in_sd)
std::vector< int >	GetTypes (const xstructure &a)
std::vector< std::string >	GetNames (const xstructure &a)
std::vector< std::string >	GetCleanNames (const xstructure &a)
std::vector< double >	GetSpins (const xstructure &a)
std::string	GetElementName (std::string stringin)
std::string	GetSpaceGroupName (int spacegroupnumber, const std::string &directory="")
int	GetSpaceGroupNumber (const std::string &spacegroupsymbol, const std::string &directory="")
std::string	GetSpaceGroupLabel (int spacegroupnumber)
std::string	GetSpaceGroupSchoenflies (int spacegroupnumber, const std::string &directory="")
std::string	GetSpaceGroupHall (int spacegroupnumber, int setting=SG_SETTING_1, const std::string &directory="")
std::string	GetLaueLabel (std::string &point_group)
xmatrix< double >	MetricTensor (const xstructure &a)
xmatrix< double >	MetricTensor (const xmatrix< double > &lattice, double scale=1.0)
xmatrix< double >	ReciprocalLattice (const xstructure &a)
xmatrix< double >	ReciprocalLattice (const xmatrix< double > &rlattice, double scale=1.0)
std::string	KPPRA (int &k1, int &k2, int &k3, const xmatrix< double > &rlattice, const int &NK)
std::string	KPPRA (xstructure &str, const int &_NK)
std::string	KPPRA_DELTA (int &k1, int &k2, int &k3, const xmatrix< double > &rlattice, const double &DK)
std::string	KPPRA_DELTA (xstructure &str, const double &DK)
int	GetNBANDS (int electrons, int nions, int spineach, bool ispin=true, int NPAR=1)
double	GetZVAL (const std::stringstream &sss, std::vector< double > &vZVAL)
double	GetZVAL (const _xvasp &xvasp, std::vector< double > &vZVAL)
double	GetZVAL (const std::string &directory, std::vector< double > &vZVAL)
double	GetCellAtomZVAL (const std::stringstream &sss, std::vector< double > &vZVAL, const std::stringstream &sstr, std::vector< double > &sZVAL, std::string mode)
double	GetCellAtomZVAL (const std::string &directory, std::vector< double > &vZVAL, std::vector< double > &sZVAL, std::string mode)
double	GetPOMASS (const std::stringstream &sss, std::vector< double > &vPOMASS)
double	GetPOMASS (const _xvasp &xvasp, std::vector< double > &vPOMASS)
double	GetPOMASS (const std::string &directory, std::vector< double > &vPOMASS)
double	GetCellAtomPOMASS (const std::stringstream &sss, std::vector< double > &vPOMASS, const std::stringstream &sstr, std::vector< double > &sPOMASS, std::string mode)
double	GetCellAtomPOMASS (const std::string &directory, std::vector< double > &vPOMASS, std::vector< double > &sPOMASS, std::string mode)
double	GetVol (const xmatrix< double > &lat)
double	det (const xvector< double > &v1, const xvector< double > &v2, const xvector< double > &v3)
double	GetVol (const xvector< double > &v1, const xvector< double > &v2, const xvector< double > &v3)
double	det (const double &, const double &, const double &, const double &, const double &, const double &, const double &, const double &, const double &)
xvector< double >	Getabc_angles (const xmatrix< double > &lat, int mode)
xvector< long double >	Getabc_angles (const xmatrix< long double > &lat, int mode)
xvector< double >	Getabc_angles (const xmatrix< double > &lat, const xvector< int > &permut, int mode)
xvector< double >	Getabc_angles (const xvector< double > &r1, const xvector< double > &r2, const xvector< double > &r3, int mode)
xvector< double >	Getabc_angles (const xvector< double > &r1, const xvector< double > &r2, const xvector< double > &r3, const xvector< int > &permut, int mode)
xvector< double >	Sortabc_angles (const xmatrix< double > &lat, int mode)
xmatrix< double >	GetClat (const xvector< double > &abc_angles)
xmatrix< double >	GetClat (const double &a, const double &b, const double &c, const double &alpha, const double &beta, const double &gamma)
xstructure	GetIntpolStr (xstructure strA, xstructure strB, const double &f, const std::string &path_flag)
double	RadiusSphereLattice (const xmatrix< double > &lattice, double scale=1.0)
xvector< int >	LatticeDimensionSphere (const xmatrix< double > &lattice, double radius, double scale=1.0)
xvector< int >	LatticeDimensionSphere (const xstructure &str, double radius)
void	resetLatticeDimensions (const xmatrix< double > &lattice, double radius, xvector< int > &dims, std::vector< xvector< double > > &l1, std::vector< xvector< double > > &l2, std::vector< xvector< double > > &l3, std::vector< int > &a_index, std::vector< int > &b_index, std::vector< int > &c_index)
xvector< double >	F2C (const double &scale, const xmatrix< double > &lattice, const xvector< double > &fpos)
xvector< double >	F2C (const xmatrix< double > &lattice, const xvector< double > &fpos)
xvector< double >	C2F (const double &scale, const xmatrix< double > &lattice, const xvector< double > &cpos)
xvector< double >	C2F (const xmatrix< double > &lattice, const xvector< double > &cpos)
xmatrix< double >	F2C (const double &scale, const xmatrix< double > &lattice, const xmatrix< double > &fpos)
xmatrix< double >	F2C (const xmatrix< double > &lattice, const xmatrix< double > &fpos)
xmatrix< double >	C2F (const double &scale, const xmatrix< double > &lattice, const xmatrix< double > &cpos)
xmatrix< double >	C2F (const xmatrix< double > &lattice, const xmatrix< double > &cpos)
_atom	F2C (const double &scale, const xmatrix< double > &lattice, const _atom &iatom)
_atom	F2C (const xstructure &str, const _atom &iatom)
_atom	C2F (const double &scale, const xmatrix< double > &lattice, const _atom &iatom)
_atom	C2F (const xmatrix< double > &lattice, const _atom &iatom)
_atom	F2C (const double &scale, const xstructure &str, const _atom &iatom)
_atom	C2F (const double &scale, const xstructure &str, const _atom &iatom)
_atom	C2F (const xstructure &str, const _atom &iatom)
xmatrix< double >	FF2CC (const double &scale, const xmatrix< double > &lattice, const xmatrix< double > &fmat)
xmatrix< double >	FF2CC (const xmatrix< double > &lattice, const xmatrix< double > &fmat)
xmatrix< double >	CC2FF (const double &scale, const xmatrix< double > &lattice, const xmatrix< double > &cmat)
xmatrix< double >	CC2FF (const xmatrix< double > &lattice, const xmatrix< double > &cmat)
void	BringInCellInPlace (double &, double=_ZERO_TOL_, double=1.0, double=0.0)
void	BringInCellInPlace (xvector< double > &, double=_ZERO_TOL_, double=1.0, double=0.0)
void	BringInCellInPlace (_atom &atom_in, const xmatrix< double > &lattice, double tolerance=_ZERO_TOL_, double upper_bound=1.0, double lower_bound=0.0)
void	BringInCellInPlace (xstructure &xstr, double tolerance=_ZERO_TOL_, double upper_bound=1.0, double lower_bound=0.0)
double	BringInCell (double, double=_ZERO_TOL_, double=1.0, double=0.0)
xvector< double >	BringInCell (const xvector< double > &fpos_in, double tolerance=_ZERO_TOL_, double upper_bound=1.0, double lower_bound=0.0)
_atom	BringInCell (const _atom &atom_in, const xmatrix< double > &lattice, double tolerance=_ZERO_TOL_, double upper_bound=1.0, double lower_bound=0.0)
xstructure	BringInCell (const xstructure &xstr_in, double tolerance=_ZERO_TOL_, double upper_bound=1.0, double lower_bound=0.0)
void	BringInCellInPlaceFPOS (_atom &atom_in, double tolerance=_ZERO_TOL_, double upper_bound=1.0, double lower_bound=0.0)
_atom	BringInCellFPOS (const _atom &atom_in, double tolerance=_ZERO_TOL_, double upper_bound=1.0, double lower_bound=0.0)
xstructure	IdenticalAtoms (const xstructure &a)
bool	GetNiggliCell (const xmatrix< double > &in_lat, xmatrix< double > &niggli_lat, xmatrix< double > &P, xmatrix< double > &Q)
std::string	GetLatticeType (xmatrix< double > lattice)
std::string	GetLatticeType (xvector< double > data)
xstructure	Standard_Primitive_UnitCellForm (const xstructure &a)
xstructure	GetStandardPrimitive (const xstructure &a)
xmatrix< double >	GetStandardPrimitive (xmatrix< double > lattice)
xvector< double >	GetStandardPrimitive (xvector< double > data)
xstructure	Standard_Conventional_UnitCellForm (const xstructure &a)
xstructure	GetStandardConventional (const xstructure &a)
xmatrix< double >	GetStandardConventional (xmatrix< double > lattice)
xvector< double >	GetStandardConventional (xvector< double > data)
xstructure	GetNiggliStr (const xstructure &in_str)
xmatrix< double >	GetNiggliStr (const xmatrix< double > &lattice)
xstructure	NiggliUnitCellForm (const xstructure &a)
xmatrix< double >	NiggliUnitCellForm (const xmatrix< double > &lattice)
xstructure	MinkowskiBasisReduction (const xstructure &a)
xmatrix< double >	MinkowskiBasisReduction (const xmatrix< double > &lattice)
xstructure	LatticeReduction (const xstructure &a)
xmatrix< double >	LatticeReduction (const xmatrix< double > &lattice)
std::deque< _atom >	foldAtomsInCell (const xstructure &a, const xmatrix< double > &lattice_new, bool skew, double tol, bool check_min_dists=true)
std::deque< _atom >	foldAtomsInCell (const std::deque< _atom > &atoms, const xmatrix< double > &lattice_orig, const xmatrix< double > &lattice_new, bool skew, double tol, bool check_min_dists=true)
xstructure	GetPrimitiveVASP (const xstructure &a)
xstructure	GetPrimitiveVASP (const xstructure &a, double tol)
xstructure	BringInCompact (const xstructure &a)
xstructure	BringInWignerSeitz (const xstructure &a)
xstructure	GetPrimitive_20210322 (const xstructure &a, double eps=AUROSTD_MAX_DOUBLE)
xstructure	GetPrimitive (const xstructure &a)
xstructure	GetPrimitive (const xstructure &a, double tol)
xstructure	GetPrimitive1 (const xstructure &a)
xstructure	GetPrimitive2 (const xstructure &a)
xstructure	GetPrimitive3 (const xstructure &a)
bool	isTranslationVector (const xstructure &xstr, const xvector< double > &vec, double tolerance=0.5, bool is_frac=false)
bool	IsTranslationFVector (const xstructure &a, const xvector< double > &ftvec)
bool	IsTranslationCVector (const xstructure &a, const xvector< double > &ctvec)
xstructure	ReScale (const xstructure &a, const double &in_scale)
xstructure	SetScale (const xstructure &a, const double &in_scale)
xstructure	SetVolume (const xstructure &a, const double &in_volume)
xstructure	InflateLattice (const xstructure &a, const double &coefficient)
xstructure	InflateVolume (const xstructure &a, const double &coefficient)
double	GetVolume (const xstructure &a)
double	Volume (const xstructure &a)
_atom	BringCloseToOrigin (_atom &atom, xmatrix< double > &f2c)
bool	uniqueAtomInCell (_atom &atom, std::deque< _atom > &atoms)
bool	alreadyInCell (_atom &atom, std::deque< _atom > atoms)
bool	atomInCell (const _atom &atom, double tolerance=_ZERO_TOL_, double upper_bound=1.0, double lower_bound=0.0)
bool	inCell (const xvector< double > &pos_vec, double tolerance=_ZERO_TOL_, double upper_bound=1.0, double lower_bound=0.0)
xstructure	GetSuperCell (const xstructure &a, const xmatrix< double > &sc)
xstructure	GetSuperCell (const xstructure &a, const xvector< double > &sc)
xstructure	GetSuperCell (const xstructure &a, const xvector< int > &sc)
xstructure	GetSuperCell (const xstructure &a, const int &sc11, const int &sc12, const int &sc13, const int &sc21, const int &sc22, const int &sc23, const int &sc31, const int &sc32, const int &sc33)
xstructure	GetSuperCell (const xstructure &a, const int &sc1, const int &sc2, const int &sc3)
xstructure	GetSuperCell (const xstructure &a, const xmatrix< double > &sc, std::vector< int > &sc2pcMap, std::vector< int > &pc2scMap, bool get_symmetry, bool get_full_basis, bool force_supercell_matrix=false, bool force_strict_pc2scMap=false)
xstructure	GetSuperCell (const xstructure &a, const xvector< double > &sc, std::vector< int > &sc2pcMap, std::vector< int > &pc2scMap, bool get_symmetry, bool get_full_basis, bool force_supercell_matrix=false, bool force_strict_pc2scMap=false)
xstructure	GetSuperCell (const xstructure &a, const xvector< int > &sc, std::vector< int > &sc2pcMap, std::vector< int > &pc2scMap, bool get_symmetry, bool get_full_basis, bool force_supercell_matrix=false, bool force_strict_pc2scMap=false)
xstructure	GetSuperCell (const xstructure &a, const int &sc11, const int &sc12, const int &sc13, const int &sc21, const int &sc22, const int &sc23, const int &sc31, const int &sc32, const int &sc33, std::vector< int > &sc2pcMap, std::vector< int > &pc2scMap, bool get_symmetry, bool get_full_basis, bool force_supercell_matrix=false, bool force_strict_pc2scMap=false)
xstructure	GetSuperCell (const xstructure &a, const int &sc1, const int &sc2, const int &sc3, std::vector< int > &sc2pcMap, std::vector< int > &pc2scMap, bool get_symmetry, bool get_full_basis, bool force_supercell_matrix=false, bool force_strict_pc2scMap=false)
bool	CalculateSymmetry (xstructure &str, bool ossverbose, std::ostream &oss, bool fffverbose, double radius)
bool	CalculateSymmetry (xstructure &str, bool ossverbose, std::ostream &oss, bool fffverbose)
bool	CalculateSymmetry (xstructure &str, bool ossverbose, std::ostream &oss, double radius)
bool	CalculateSymmetry (xstructure &str, bool ossverbose, double radius)
bool	CalculateSymmetry (xstructure &str, double radius)
bool	CalculateSymmetry (xstructure &str, bool ossverbose)
bool	CalculateSymmetry (xstructure &str)
void	CalculateSymmetryPointGroup (xstructure &str, bool ossverbose, std::ostream &oss, bool fffverbose)
void	CalculateSymmetryPointGroup (xstructure &str, bool ossverbose, std::ostream &oss)
void	CalculateSymmetryPointGroup (xstructure &str, bool ossverbose)
void	CalculateSymmetryPointGroup (xstructure &str)
void	CalculateSymmetryPointGroupCrystal (xstructure &str, bool ossverbose, std::ostream &oss, bool fffverbose)
void	CalculateSymmetryPointGroupCrystal (xstructure &str, bool ossverbose, std::ostream &oss)
void	CalculateSymmetryPointGroupCrystal (xstructure &str, bool ossverbose)
void	CalculateSymmetryPointGroupCrystal (xstructure &str)
void	CalculateSymmetryFactorGroup (xstructure &str, bool ossverbose, std::ostream &oss, bool fffverbose)
void	CalculateSymmetryFactorGroup (xstructure &str, bool ossverbose, std::ostream &oss)
void	CalculateSymmetryFactorGroup (xstructure &str, bool ossverbose)
void	CalculateSymmetryFactorGroup (xstructure &str)
void	CalculateSymmetryPointGroupKLattice (xstructure &str, bool ossverbose, std::ostream &oss, bool fffverbose)
void	CalculateSymmetryPointGroupKLattice (xstructure &str, bool ossverbose, std::ostream &oss)
void	CalculateSymmetryPointGroupKLattice (xstructure &str, bool ossverbose)
void	CalculateSymmetryPointGroupKLattice (xstructure &str)
void	CalculateSymmetryPointGroupKCrystal (xstructure &str, bool ossverbose, std::ostream &oss, bool fffverbose)
void	CalculateSymmetryPointGroupKCrystal (xstructure &str, bool ossverbose, std::ostream &oss)
void	CalculateSymmetryPointGroupKCrystal (xstructure &str, bool ossverbose)
void	CalculateSymmetryPointGroupKCrystal (xstructure &str)
void	CalculateSymmetryPointGroupKPatterson (xstructure &str, bool ossverbose, std::ostream &oss, bool fffverbose)
void	CalculateSymmetryPointGroupKPatterson (xstructure &str, bool ossverbose, std::ostream &oss)
void	CalculateSymmetryPointGroupKPatterson (xstructure &str, bool ossverbose)
void	CalculateSymmetryPointGroupKPatterson (xstructure &str)
xstructure	Rotate (const xstructure &a, const xmatrix< double > &rm)
xstructure	GetLTCell (const xmatrix< double > &lt, const xstructure &str)
xstructure	GetLTFVCell (const xvector< double > &nvec, const double phi, const xstructure &str)
xstructure	ShiftPos (const xstructure &a, const xvector< double > &shift, bool is_frac)
xstructure	ShiftCPos (const xstructure &a, const xvector< double > &shift)
xstructure	ShiftFPos (const xstructure &a, const xvector< double > &shift)
double	MaxStructureLattice (const xstructure &str)
double	MinStructureLattice (const xstructure &str)
double	AtomDist (const xstructure &str, const _atom &atom1, const _atom &atom2)
bool	SameAtom (const xstructure &str, const _atom &atom1, const _atom &atom2)
bool	SameAtom (const _atom &atom1, const _atom &atom2)
bool	DifferentAtom (const xstructure &str, const _atom &atom1, const _atom &atom2)
xmatrix< double >	GetDistMatrix (const xstructure &a)
std::vector< double >	GetNBONDXX (const xstructure &a)
int	GenerateGridAtoms (xstructure &str, int i1, int i2, int j1, int j2, int k1, int k2)
int	GenerateGridAtoms (xstructure &str, double radius)
int	GenerateGridAtoms (xstructure &str, int d)
int	GenerateGridAtoms (xstructure &str, int d1, int d2, int d3)
int	GenerateGridAtoms (xstructure &str, const xvector< int > &dims)
int	GenerateGridAtoms (xstructure &str)
void	l2ijk (const xstructure &str, const int &l, int &i, int &j, int &k)
void	l2ijk (const xstructure &str, const int &l, xvector< int > &ijk)
xvector< int >	l2ijk (const xstructure &str, const int &l)
void	ijk2l (const xstructure &str, int &l, const int &i, const int &j, const int &k)
void	ijk2l (const xstructure &str, int &l, const xvector< int > &ijk)
int	ijk2l (const xstructure &str, const int &i, const int &j, const int &k)
int	ijk2l (const xstructure &str, const xvector< int > &ijk)
xvector< double >	r_lattice (const xstructure &str, const int &l)
xvector< double >	r_lattice (const xstructure &str, const int &i, const int &j, const int &k)
xvector< double >	r_lattice (const xstructure &str, const xvector< int > &ijk)
xstructure	input2AIMSxstr (std::istream &input)
xstructure	input2ABINITxstr (std::istream &input)
xstructure	input2QExstr (std::istream &input)
xstructure	input2VASPxstr (std::istream &input, bool vasp5=false)
xstructure	input2ITCxstr (std::istream &input)
xstructure	input2ELKxstr (std::istream &input)
xstructure	input2ATATxstr (std::istream &input)
xstructure	input2LMPxstr (std::istream &input)
xvector< double >	getCentroidOfStructure (const xstructure &xstr, bool use_cpos=true, bool use_atom_mass=false)
xvector< double >	getCentroidOfStructure (const std::deque< _atom > &atoms, bool use_cpos=true, bool use_atom_mass=false)
xvector< double >	getCentroidOfStructurePBC (const xstructure &xstr, bool use_cpos=true, bool use_atom_mass=false)
xvector< double >	getCentroidOfStructurePBC (const std::deque< _atom > &atoms, xmatrix< double > lattice, bool use_cpos=true, bool use_atom_mass=false)
std::vector< AtomEnvironment >	getAtomEnvironments (const xstructure &xstr, uint mode=ATOM_ENVIRONMENT_MODE_1)
void	writeAtomEnvironments (const std::vector< AtomEnvironment > environments, const std::map< std::string, std::string > meta_data=std::map< std::string, std::string >())
std::vector< AtomEnvironment >	getLFAAtomEnvironments (const xstructure &xstr, const std::string &lfa, const std::vector< std::string > &LFAs, uint mode=ATOM_ENVIRONMENT_MODE_1)
void	minimumCoordinationShellLatticeOnly (const xmatrix< double > &lattice, double &min_dist, uint &frequency, std::vector< xvector< double > > &coordinates)
void	minimumCoordinationShellLatticeOnly (const xmatrix< double > &lattice, double &min_dist, uint &frequency, std::vector< xvector< double > > &coordinates, double radius)
void	minimumCoordinationShellLatticeOnly (const xmatrix< double > &lattice, xvector< int > &dims, std::vector< xvector< double > > &l1, std::vector< xvector< double > > &l2, std::vector< xvector< double > > &l3, std::vector< int > &a_index, std::vector< int > &b_index, std::vector< int > &c_index, double &min_dist, uint &frequency, std::vector< xvector< double > > &coordinates, double radius)
void	minimumCoordinationShell (const xstructure &xstr, uint center_index, double &min_dist, uint &frequency, std::vector< xvector< double > > &coordinates)
void	minimumCoordinationShell (const xstructure &xstr, uint center_index, double &min_dist, uint &frequency, std::vector< xvector< double > > &coordinates, const std::string &type)
bool	smithTest (std::ostream &oss=std::cout)
bool	smithTest (std::ofstream &FileMESSAGE, std::ostream &oss=std::cout)
bool	PrototypeGeneratorTest (std::ostream &oss=std::cout, bool check_symmetry=false, bool check_uniqueness=false)
bool	PrototypeGeneratorTest (std::ofstream &FileMESSAGE, std::ostream &oss=std::cout, bool check_symmetry=false, bool check_uniqueness=false)
std::string	aflowlib::PrototypeCleanLatticeString (const std::string &latticeIN)
double	NearestNeighbor (const xstructure &str_in)
std::vector< double >	NearestNeighbors (const xstructure &xstr)
double	NearestNeighborToAtom (const xstructure &xstr, uint k)
uint	aflowlib::PrototypeLibrariesSpeciesNumber (const string &label)
std::set< string >	aflowlib::GetPrototypesByStoichiometry (const vector< uint > &stoichiometry, const string &library="all")
std::set< string >	aflowlib::GetPrototypesBySymmetry (const vector< uint > &stoichiometry, uint space_group_number, const vector< GroupedWyckoffPosition > &grouped_Wyckoff_positions, uint setting, const string &library="all")
xstructure	aflowlib::PrototypeLibraries (ostream &oss, const string &label, const string &parameters, int mode)
xstructure	aflowlib::PrototypeLibraries (ostream &oss, const string &label, const string &parameters, deque< string > &vatomX, int mode)
xstructure	aflowlib::PrototypeLibraries (ostream &oss, const string &label, const string &parameters, deque< string > &vatomX, deque< double > &vvolumeX, double volume_in, int mode)
xstructure	aflowlib::PrototypeLibraries (ostream &oss, string label, string parameters, deque< string > &vatomX, deque< double > &vvolumeX, double volume_in, int mode, bool flip_option)
xstructure	aflowlib::PrototypeLibraries (ostream &oss, _PROTO_PARAMS *PARAMS)
string	aflowlib::PrototypesHelp ()
string	aflowlib::PrototypesIcsdHelp (const string &options)
string	aflowlib::CALCULATED ()
string	aflowlib::CALCULATED_ICSD_RANDOM ()
int	AFLOW_main (std::vector< std::string > &argv)
string	aflow::License_Preamble_aflow ()
string	aflow::Intro_aflow (string x)
string	aflow::Intro_sflow (string x)
string	aflow::Intro_HELP (string x)
string	aflow::Banner (string type)
int	VASP_Main (std::vector< std::string > argv)
int	GRND_Main (std::vector< std::string > argv)
int	KBIN::KBIN_Main (std::vector< std::string > argv)
std::string	MessageTime ()
std::string	MessageHostTime (const _aflags &aflags)
std::string	MessageDir (const _aflags &aflags)
std::string	MessageDirTime (const _aflags &aflags)
std::string	MessageDirHostTime (const _aflags &aflags)
bool	KBIN::MoveRun2NewDirectory (_aflags &aflags, const std::string &subdirectory_orig, const std::string &subdirectory_new)
void	KBIN::RUN_Directory_PTHREADS (_aflags &aflags)
void *	KBIN::_threaded_interface_RUN_Directory (void *ptr)
void	KBIN::MPI_Extract (string AflowIn, ofstream &FileMESSAGE, _aflags &aflags, _kflags &kflags)
void	KBIN::RUN_Directory (_aflags &aflags)
void	KBIN::AFLOW_RUN_Directory (const _aflags &aflags)
void	KBIN::RUN_DirectoryScript (const _aflags &aflags, const string &script, const string &output)
bool	KBIN::CompressDirectory (const string &directory)
bool	KBIN::CompressDirectory (const _aflags &aflags)
bool	KBIN::DecompressDirectory (const string &directory)
bool	KBIN::DecompressDirectory (const _aflags &aflags)
void	KBIN::Clean (const _aflags &aflags)
void	KBIN::Clean (const string &directory)
void	KBIN::Clean (const _aflags &aflags, const aurostd::xoption &opts_clean)
void	KBIN::Clean (const string &directory, const aurostd::xoption &opts_clean)
void	KBIN::XClean (string options)
void	KBIN::GenerateAflowinFromVASPDirectory (_aflags &aflags)
void	KBIN::StartStopCheck (const string &AflowIn, string str1, string str2, bool &flag, bool &flagS)
void	KBIN::StartStopCheck (const string &AflowIn, string str1, bool &flag, bool &flagS)
bool	KBIN::Legitimate_krun (const _aflags &aflags, const bool osswrite, std::ostringstream &oss)
bool	KBIN::Legitimate_krun (const _aflags &aflags)
bool	KBIN::Legitimate_aflowin (const string &aflowindir, const bool osswrite, std::ostringstream &oss)
bool	KBIN::Legitimate_aflowin (const string &aflowindir)
bool	KBIN::Legitimate_aflowdir (const string &aflowindir, const _aflags &aflags, const bool osswrite, std::ostringstream &oss)
bool	KBIN::Legitimate_aflowdir (const string &aflowindir, const _aflags &aflags)
void	KBIN::getAflowInFromAFlags (const _aflags &aflags, string &AflowIn_file, string &AflowIn, ostream &oss=cout)
void	KBIN::getAflowInFromAFlags (const _aflags &aflags, string &AflowIn_file, string &AflowIn, ofstream &FileMESSAGE, ostream &oss=cout)
void	KBIN::getAflowInFromDirectory (const string &directory, string &AflowIn_file, string &AflowIn, ostream &oss=cout)
void	KBIN::getAflowInFromDirectory (const string &directory, string &AflowIn_file, string &AflowIn, ofstream &FileMESSAGE, ostream &oss=cout)
int	KBIN::get_NCPUS ()
int	KBIN::get_NCPUS (const _kflags &)
void	KBIN::setModules (_xvasp &)
void	KBIN::setModules (_xinput &)
void	KBIN::readModulesFromAflowIn (const string &, _kflags &, _xvasp &)
void	KBIN::readModulesFromAflowIn (const string &, _kflags &, _xinput &)
vector< aurostd::xoption >	KBIN::loadDefaultsAPL ()
bool	KBIN::writeFlagAPL (const string &key, const xoption &xopt)
void	KBIN::readParametersAPL (const string &, _moduleOptions &, _xinput &)
vector< aurostd::xoption >	KBIN::loadDefaultsQHA ()
void	KBIN::readParametersQHA (const string &, _moduleOptions &, _xinput &)
vector< aurostd::xoption >	KBIN::loadDefaultsAAPL ()
bool	KBIN::writeFlagAAPL (const string &key, const xoption &xopt)
void	KBIN::readParametersAAPL (const string &, _moduleOptions &, _xinput &)
vector< aurostd::xoption >	KBIN::loadDefaultsAEL ()
bool	KBIN::writeFlagAEL (const string &key, const xoption &xopt)
vector< aurostd::xoption >	KBIN::loadDefaultsAGL ()
bool	KBIN::writeFlagAGL (const string &key, const xoption &xopt)
bool	KBIN::QSUB_Extract (_xqsub &xqsub, string AflowIn, ifstream &FileAFLOWIN, ofstream &FileMESSAGE, _aflags &aflags, _kflags &kflags)
bool	KBIN::QSUB_RunFinished (_aflags &aflags, ofstream &FileMESSAGE, bool=false)
void	KBIN::QSUB_WaitFinished (_aflags &aflags, ofstream &FileMESSAGE, bool=false)
bool	KBIN::QSUB_Extract_Mode1 (_xqsub &xqsub, ofstream &FileMESSAGE, _aflags &aflags, _kflags &kflags)
bool	KBIN::QSUB_Extract_Mode2 (_xqsub &xqsub, ofstream &FileMESSAGE, _aflags &aflags, _kflags &kflags)
bool	KBIN::QSUB_Extract_Mode3 (_xqsub &xqsub, ofstream &FileMESSAGE, _aflags &aflags, _kflags &kflags)
bool	ALIEN::Produce_INPUT (_xalien &xalien, string AflowIn, ifstream &FileAFLOWIN, ofstream &FileMESSAGE, _aflags &aflags, _kflags &kflags, _alienflags &alienflags)
bool	ALIEN::Modify_INPUT (_xalien &xalien, ofstream &FileMESSAGE, _aflags &aflags, _alienflags &alienflags)
bool	ALIEN::Write_INPUT (_xalien &xalien)
bool	ALIEN::Produce_INPUT_FILE (_xalien &xalien, string AflowIn, ifstream &FileAFLOWIN, ofstream &FileMESSAGE, _aflags &aflags, _kflags &kflags, _alienflags &alienflags)
bool	ALIEN::Modify_INPUT_FILE (_xalien &xalien, ofstream &FileMESSAGE, _aflags &aflags, _alienflags &alienflags)
_alienflags	ALIEN::Get_Alienflags_from_AflowIN (string &AflowIn)
bool	ALIEN::Run_Directory (ofstream &FileERROR, _aflags &aflags, _kflags &kflags)
bool	KBIN_MATLAB_Extract (std::string AflowIn, std::ifstream &FileAFLOWIN, std::ofstream &FileMESSAGE, _aflags &aflags, _kflags &kflags)
bool	KBIN_MATLAB_Run (_kflags &kflags)
_kflags	KBIN_MATLAB_Get_Matlabflags_from_AflowIN (std::string &AflowIn)
bool	KBIN_MATLAB_Directory (std::ofstream &FileMESSAGE, _aflags &aflags, _kflags &kflags)
void	KBIN::VASP_RunPhonons_FROZSL (_xvasp &xvasp, std::string AflowIn, _aflags &aflags, _kflags &kflags, _vflags &vflags, std::ofstream &FileMESSAGE)
bool	FROZSL::Extract_INPUT (const std::string &AflowIn, std::ofstream &FileMESSAGE, std::stringstream &input_file, _aflags &aflags, _kflags &kflags)
bool	FROZSL::Setup_frozsl_init_input (const std::string &AflowIn, std::ofstream &FileMESSAGE, std::stringstream &input_file, _aflags &aflags, _kflags &kflags)
bool	FROZSL::Already_Calculated_Input (const std::string &AflowIn)
bool	FROZSL::WGET_INPUT (std::ofstream &FileMESSAGE, std::string AflowIn, _aflags &aflags, _kflags &kflags)
bool	FROZSL::WGET_OUTPUT (std::ofstream &FileMESSAGE, _aflags &aflags, _kflags &kflags)
bool	FROZSL::input_TO_poscar (std::ofstream &FileMESSAGE, std::stringstream &input_file, _aflags &aflags, _kflags &kflags)
std::string	FROZSL::Generate_Input_file (std::ofstream &FileMESSAGE, _aflags &aflags, _kflags &kflags)
bool	FROZSL::File_INPUT (const std::string &AflowIn, std::ofstream &FileMESSAGE, std::stringstream &input_file, _aflags &aflags, _kflags &kflags)
bool	FROZSL::Write (const std::string &filename, const std::string &directory)
bool	FROZSL::Delete (const std::string &filename, const std::string &directory)
bool	FINDSYM::Write (const std::string &filename, const std::string &directory)
bool	GetEffectiveMass (xOUTCAR &outcar, xDOSCAR &doscar, xEIGENVAL &eigenval, xstructure xstr, std::ostream &oss=std::cout)
bool	GetEffectiveMass (xOUTCAR &outcar, xDOSCAR &doscar, xEIGENVAL &eigenval, xstructure xstr, std::ofstream &FileMeSSAGE, std::ostream &oss=std::cout)
uint	xPOTCAR_Initialize ()
bool	xPOTCAR_PURE_Printer (xPOTCAR &xPOT, std::ostream &oss, bool LVERBOSE=false)
xPOTCAR	xPOTCAR_Finder (std::vector< std::string > &species_pp_AUID, std::vector< std::string > &species_pp_AUID_collisions, const std::string &TITEL, const std::string &LEXCH, const double &EATOM, const double &RMAX, bool LVERBOSE=false)
xPOTCAR	xPOTCAR_Finder (const std::string &AUID, bool LVERBOSE=false)
bool	xPOTCAR_EnthalpyReference_AUID (std::string AUID, std::string METAGGA="")
bool	xPOTCAR_EnthalpyReference_AUID (std::string AUID, std::string METAGGA, std::string &gs, double &enthalpy_atom, double &volume_atom, double &spin_atom)
_aimsflags	KBIN::AIMS_Get_AIMSflags_from_AflowIN (std::string &AflowIn, _aflags &aflags, _kflags &kflags)
_aimsflags	KBIN::AIMS_Get_AIMSflags_from_AflowIN (std::string &AflowIn, std::ofstream &FileMESSAGE, _aflags &aflags, _kflags &kflags)
bool	KBIN::AIMS_Directory (std::ofstream &FileMESSAGE, _aflags &aflags, _kflags &kflags)
bool	KBIN::AIMS_Produce_INPUT (_xaims &xaims, std::string AflowIn, std::ofstream &FileMESSAGE, _aflags &aflags, _kflags &kflags, _aimsflags &aimsflags)
bool	KBIN::AIMS_Modify_INPUT (_xaims &xaims, std::ofstream &FileMESSAGE, _aflags &aflags, _kflags &kflags, _aimsflags &aimsflags)
bool	KBIN::AIMS_Write_INPUT (_xaims &xaims, _aimsflags &aimsflags)
bool	KBIN::AIMS_Write_CONTROL (_xaims &xaims, _aimsflags &aimsflags)
bool	KBIN::AIMS_Write_GEOM (_xaims &xaims, _aimsflags &aimsflags)
bool	KBIN::AIMS_Produce_CONTROL (_xaims &xaims, std::string AflowIn, std::ofstream &FileMESSAGE, _aflags &aflags, _kflags &kflags, _aimsflags &aimsflags)
bool	KBIN::AIMS_Modify_CONTROL (_xaims &xaims, std::ofstream &FileMESSAGE, _aflags &aflags, _kflags &kflags, _aimsflags &aimsflags)
bool	KBIN::AIMS_Reread_CONTROL (_xaims &xaims, std::ofstream &FileMESSAGE, _aflags &aflags)
bool	KBIN::AIMS_Produce_GEOM (_xaims &xaims, std::string AflowIn, std::ofstream &FileMESSAGE, _aflags &aflags, _kflags &kflags, _aimsflags &aimsflags)
bool	KBIN::AIMS_Produce_GEOM (_xaims &xaims)
bool	KBIN::AIMS_Modify_GEOM (_xaims &xaims, std::string AflowIn, std::ofstream &FileMESSAGE, _aflags &aflags, _aimsflags &aimsflags)
bool	KBIN::AIMS_Reread_GEOM (_xaims &xaims, std::ofstream &FileMESSAGE, _aflags &aflags)
bool	KBIN::XAIMS_CONTROL_PREPARE_GENERIC (std::string command, _xaims &xaims, _aimsflags &aimsflags, std::string svalue, int ivalue, double dvalue, bool OPTION)
void	KBIN::XAIMS_CONTROL_REMOVE_ENTRY (_xaims &xaims, std::string ENTRY, std::string COMMENT, bool VERBOSE)
bool	PrintBandGap (std::string &WorkDir, std::ostream &oss)
bool	PrintBandGap_DOS (std::string &WorkDir, std::ostream &oss)
bool	PrintEffectiveMass (std::string &WorkDir, std::ostream &oss)
bool	PrintEigCurv (std::string &WorkDir, std::ostream &oss)
bool	ParseKPOINTS (std::stringstream &File_Kpoints, int &GRIDS, std::vector< xvector< double > > &special_kpts, std::vector< xvector< double > > &unique_kpts, std::vector< int > &repeat_kpts_num)
bool	AdjacencyList_KPT (std::vector< xvector< double > > &special_kpts, std::vector< xvector< double > > &unique_kpts, std::vector< xvector< int > > &connect_kpts, std::vector< int > &connect_kpts_num)
bool	AdjacencyList_EIG (std::vector< xvector< double > > &unique_kpts, std::vector< xvector< int > > &connect_kpts, std::vector< int > &connect_kpts_num, xEIGENVAL &xeigenval, std::vector< xvector< double > > &unique_kpts_EIG, std::vector< xvector< int > > &connect_kpts_EIG, std::vector< xvector< double > > &vkpoint_eig)
bool	RepeatsList (std::vector< xvector< double > > &unique_kpts_EIG, std::vector< int > &repeat_kpts_num, std::vector< xvector< double > > &vkpoint_eig, std::vector< xvector< int > > &repeat_kpts_EIG)
bool	VertexPaths (std::vector< xvector< int > > &repeat_kpts_EIG, std::vector< xvector< int > > &connect_kpts_EIG, std::vector< int > &repeat_kpts_num, int &GRIDS, std::vector< xvector< int > > &vrtx_path)
bool	RepeatedEdges (std::vector< xvector< int > > &vrtx_path, std::vector< xvector< int > > &repeat_kpts_EIG, std::vector< int > &repeat_kpts_num, std::vector< xvector< int > > &ndx_edges)
bool	VertexBranches (std::vector< xvector< int > > &ndx_edges, std::vector< int > &repeat_kpts_num, std::vector< xvector< int > > &repeat_kpts_EIG, std::vector< std::vector< xvector< int > > > &branches)
bool	PathDataStuct (xEIGENVAL &xeigenval, std::vector< xvector< double > > &vkpoint_eig, std::vector< std::vector< xvector< int > > > &branches, std::vector< std::vector< std::vector< int > > > &branches_indx, std::vector< std::vector< std::vector< xvector< double > > > > &branches_kpts, std::vector< std::vector< std::vector< std::vector< std::vector< double > > > > > &branches_bnds)
bool	IBZextrema (xEIGENVAL &xeigenval, std::vector< xvector< double > > &vkpoint_eig, std::vector< std::vector< xvector< int > > > &branches)
void	CompareDoublesChar (bool &MATCH, double &number1, double &number2)
void	CompareEdges (std::vector< std::vector< xvector< int > > > &branches, std::vector< xvector< int > > &vertex_edges, xvector< int > &test_edge, bool &MATCH)
void	NaiveCurvatures (xvector< double > &eigvec, std::vector< xvector< double > > &posvec, std::vector< double > &curvature)
double	StencilLinear1D (std::vector< xvector< double > > &positions, xvector< double > &eigenvals)
bool	comparison_kEn_str_up (const kEn_st &k1, const kEn_st &k2)
bool	comparison_kEn_str_dn (const kEn_st &k1, const kEn_st &k2)
bool	comparison_kEn_str_position (const kEn_st &k1, const kEn_st &k2)
bool	comparison_kEn_str_band_type_up (const kEn_st &k1, const kEn_st &k2)
bool	comparison_kEn_str_band_type_dn (const kEn_st &k1, const kEn_st &k2)
bool	is_equal_position_kEn_str (const kEn_st &k1, const kEn_st &k2)
bool	near_to (const xvector< double > &k1, const xvector< double > &k2, const std::vector< double > &max_distance)
aurostd::xoption	plotter::getPlotOptions (const aurostd::xoption &, const string &, bool=false)
aurostd::xoption	plotter::getPlotOptionsEStructure (const aurostd::xoption &, const string &, bool=false)
aurostd::xoption	plotter::getPlotOptionsPhonons (const aurostd::xoption &, const string &)
aurostd::xoption	plotter::getPlotOptionsQHAthermo (const aurostd::xoption &xopt, const string &key)
void	plotter::generateHeader (stringstream &, const aurostd::xoption &, bool=false)
void	plotter::savePlotGNUPLOT (const aurostd::xoption &, const stringstream &)
void	plotter::setFileName (aurostd::xoption &, string="")
void	plotter::setTitle (aurostd::xoption &, ostream &oss=cout)
void	plotter::setTitle (aurostd::xoption &, ofstream &FileMESSAGE, ostream &oss=cout)
string	plotter::formatDefaultPlotTitle (const aurostd::xoption &, ostream &oss=cout)
string	plotter::formatDefaultPlotTitle (const aurostd::xoption &, ofstream &FileMESSAGE, ostream &oss=cout)
vector< double >	plotter::getCompositionFromHTQCPrototype (const string &, const string &)
vector< double >	plotter::getCompositionFromANRLPrototype (const string &)
string	plotter::formatDefaultTitlePOCC (const aurostd::xoption &, ostream &oss=cout)
string	plotter::formatDefaultTitlePOCC (const aurostd::xoption &, ofstream &FileMESSAGE, ostream &oss=cout)
vector< double >	plotter::getCompositionFromPoccString (const string &, bool &)
void	plotter::patchDefaultTitleAFLOWIN (xoption &plotoptions)
void	plotter::PLOT_DOS (aurostd::xoption &, ostream &oss=cout)
void	plotter::PLOT_DOS (aurostd::xoption &, ofstream &FileMESSAGE, ostream &oss=cout)
void	plotter::PLOT_DOS (aurostd::xoption &, const xDOSCAR &, ostream &oss=cout)
void	plotter::PLOT_DOS (aurostd::xoption &, const xDOSCAR &, ofstream &FileMESSAGE, ostream &oss=cout)
void	plotter::PLOT_DOS (aurostd::xoption &, stringstream &, ostream &oss=cout)
void	plotter::PLOT_DOS (aurostd::xoption &, stringstream &, ofstream &FileMESSAGE, ostream &oss=cout)
void	plotter::PLOT_DOS (aurostd::xoption &, stringstream &, const xDOSCAR &, ostream &oss=cout)
void	plotter::PLOT_DOS (aurostd::xoption &, stringstream &, const xDOSCAR &, ofstream &FileMESSAGE, ostream &oss=cout)
void	plotter::PLOT_PDOS (aurostd::xoption &, ostream &oss=cout)
void	plotter::PLOT_PDOS (aurostd::xoption &, ofstream &FileMESSAGE, ostream &oss=cout)
void	plotter::PLOT_PDOS (aurostd::xoption &, const xDOSCAR &, ostream &oss=cout)
void	plotter::PLOT_PDOS (aurostd::xoption &, const xDOSCAR &, ofstream &FileMESSAGE, ostream &oss=cout)
void	plotter::PLOT_PDOS (aurostd::xoption &, stringstream &, ostream &oss=cout)
void	plotter::PLOT_PDOS (aurostd::xoption &, stringstream &, ofstream &FileMESSAGE, ostream &oss=cout)
void	plotter::PLOT_PDOS (aurostd::xoption &, stringstream &, const xDOSCAR &, ostream &oss=cout)
void	plotter::PLOT_PDOS (aurostd::xoption &, stringstream &, const xDOSCAR &, ofstream &FileMESSAGE, ostream &oss=cout)
void	plotter::PLOT_BAND (aurostd::xoption &, ostream &oss=cout)
void	plotter::PLOT_BAND (aurostd::xoption &, ofstream &FileMESSAGE, ostream &oss=cout)
void	plotter::PLOT_BAND (aurostd::xoption &, stringstream &, ostream &oss=cout)
void	plotter::PLOT_BAND (aurostd::xoption &, stringstream &, ofstream &FileMESSAGE, ostream &oss=cout)
void	plotter::BANDDOS2JSON (ostream &, string)
void	plotter::PLOT_BANDDOS (aurostd::xoption &, ostream &oss=cout)
void	plotter::PLOT_BANDDOS (aurostd::xoption &, ofstream &FileMESSAGE, ostream &oss=cout)
void	plotter::PLOT_BANDDOS (aurostd::xoption &, stringstream &, ostream &oss=cout)
void	plotter::PLOT_BANDDOS (aurostd::xoption &, stringstream &, ofstream &FileMESSAGE, ostream &oss=cout)
xstructure	plotter::getStructureWithNames (const aurostd::xoption &, const string &carstring="CAR", ostream &oss=cout)
xstructure	plotter::getStructureWithNames (const aurostd::xoption &, ofstream &FileMESSAGE, const string &carstring="CAR", ostream &oss=cout)
string	plotter::getLatticeFromKpointsTitle (const string &)
void	plotter::shiftEfermiToZero (xEIGENVAL &, double)
void	plotter::setEMinMax (aurostd::xoption &, double, double)
aurostd::JSON::object	plotter::DOS2JSON (xoption &xopt, const xDOSCAR &xdos, ofstream &FileMESSAGE, ostream &oss)
aurostd::JSON::object	plotter::bands2JSON (const xEIGENVAL &xeigen, const xKPOINTS &xkpts, const vector< double > &distances, const vector< double > &segment_points, const xoption &plotoptions)
aurostd::JSON::object	plotter::bandsDOS2JSON (const xDOSCAR &xdos, const xEIGENVAL &xeigen, const xKPOINTS &xkpts, xoption &xopt, ofstream &FileMESSAGE, ostream &oss=std::cout)
bool	plotter::dosDataAvailable (const deque< deque< deque< deque< double > > > > &vdos, int pdos)
void	plotter::generateDosPlot (stringstream &, const xDOSCAR &, aurostd::xoption &, ostream &oss=cout)
void	plotter::generateDosPlot (stringstream &, const xDOSCAR &, aurostd::xoption &, ofstream &FileMESSAGE, ostream &oss=cout)
void	plotter::generateBandPlot (stringstream &, const xEIGENVAL &, const xKPOINTS &, const xstructure &, const aurostd::xoption &)
void	plotter::generateBandPlot (stringstream &, aurostd::JSON::object &, const xEIGENVAL &, const xKPOINTS &, const xstructure &, const aurostd::xoption &)
string	plotter::convertKPointLabel (const string &, const string &)
string	plotter::convertKPointLetter (string, const string &)
void	plotter::generateDosPlotGNUPLOT (stringstream &, const xDOSCAR &, const deque< double > &, const deque< deque< deque< double > > > &, const vector< string > &, const aurostd::xoption &)
double	plotter::getDosLimits (const aurostd::xoption &, const xDOSCAR &, const deque< deque< deque< double > > > &, const deque< double > &)
void	plotter::generateBandPlotGNUPLOT (stringstream &, const xEIGENVAL &, const vector< double > &, const vector< double > &, const vector< string > &, const aurostd::xoption &)
string	plotter::getFormattedUnit (const string &)
void	plotter::PLOT_PHDOS (aurostd::xoption &, ostream &oss=cout)
void	plotter::PLOT_PHDOS (aurostd::xoption &, ofstream &FileMESSAGE, ostream &oss=cout)
void	plotter::PLOT_PHDOS (aurostd::xoption &, stringstream &, ostream &oss=cout)
void	plotter::PLOT_PHDOS (aurostd::xoption &, stringstream &, ofstream &FileMESSAGE, ostream &oss=cout)
void	plotter::PLOT_PHDOS (aurostd::xoption &, const xDOSCAR &, ostream &oss=cout)
void	plotter::PLOT_PHDOS (aurostd::xoption &, const xDOSCAR &, ofstream &FileMESSAGE, ostream &oss=cout)
void	plotter::PLOT_PHDOS (aurostd::xoption &, stringstream &out, xDOSCAR, ofstream &FileMESSAGE, ostream &oss=cout)
void	plotter::PLOT_PHDISP (aurostd::xoption &, ostream &oss=cout)
void	plotter::PLOT_PHDISP (aurostd::xoption &, ofstream &FileMESSAGE, ostream &oss=cout)
void	plotter::PLOT_PHDISP (aurostd::xoption &, stringstream &, ofstream &FileMESSAGE, ostream &oss=cout)
void	plotter::PLOT_PHDISPDOS (aurostd::xoption &, ostream &oss=cout)
void	plotter::PLOT_PHDISPDOS (aurostd::xoption &, ofstream &FileMESSAGE, ostream &oss=cout)
void	plotter::PLOT_PHDISPDOS (aurostd::xoption &, stringstream &, ostream &oss=cout)
void	plotter::PLOT_PHDISPDOS (aurostd::xoption &, stringstream &, ofstream &FileMESSAGE, ostream &oss=cout)
void	plotter::convertEnergies (xEIGENVAL &, const string &)
void	plotter::convertEnergies (xDOSCAR &, const string &)
double	plotter::getEnergyConversionFactor (const string &)
void	plotter::PLOT_THERMO (aurostd::xoption &, ostream &oss=cout)
void	plotter::PLOT_THERMO (aurostd::xoption &, ofstream &FileMESSAGE, ostream &oss=cout)
void	plotter::PLOT_THERMO (aurostd::xoption &, stringstream &, ostream &oss=cout)
void	plotter::PLOT_THERMO (aurostd::xoption &, stringstream &, ofstream &FileMESSAGE, ostream &oss=cout)
void	plotter::PLOT_TCOND (aurostd::xoption &, ostream &oss=cout)
void	plotter::PLOT_TCOND (aurostd::xoption &, ofstream &FileMESSAGE, ostream &oss=cout)
void	plotter::PLOT_TCOND (aurostd::xoption &, stringstream &, ostream &oss=cout)
void	plotter::PLOT_TCOND (aurostd::xoption &, stringstream &, ofstream &FileMESSAGE, ostream &oss=cout)
void	plotter::PLOT_THERMO_QHA (aurostd::xoption &, ostream &oss=cout)
void	plotter::PLOT_THERMO_QHA (aurostd::xoption &, ofstream &FileMESSAGE, ostream &oss=cout)
void	plotter::PLOT_THERMO_QHA (aurostd::xoption &, stringstream &, ostream &oss=cout)
void	plotter::PLOT_THERMO_QHA (aurostd::xoption &, stringstream &, ofstream &FileMESSAGE, ostream &oss=cout)
void	plotter::PLOT_GRUENEISEN_DISPERSION (aurostd::xoption &, ostream &oss=cout)
void	plotter::PLOT_GRUENEISEN_DISPERSION (aurostd::xoption &, ofstream &FileMESSAGE, ostream &oss=cout)
void	plotter::PLOT_GRUENEISEN_DISPERSION (aurostd::xoption &, stringstream &, ostream &oss=cout)
void	plotter::PLOT_GRUENEISEN_DISPERSION (aurostd::xoption &, stringstream &, ofstream &FileMESSAGE, ostream &oss=cout)
void	plotter::plotSingleFromSet (xoption &, stringstream &, const vector< vector< double > > &, int, ostream &oss=cout)
void	plotter::plotSingleFromSet (xoption &, stringstream &, const vector< vector< double > > &, int, ofstream &FileMESSAGE, ostream &oss=cout)
void	plotter::plotMatrix (xoption &plotoptions, stringstream &, ostream &oss=cout)
void	plotter::plotMatrix (xoption &plotoptions, stringstream &, ofstream &FileMESSAGE, ostream &oss=cout)
void	plotter::setPlotLabels (aurostd::xoption &, const string &, const string &, const string &, const string &)
vector< vector< double > >	plotter::readAflowDataFile (aurostd::xoption &)
void	plotter::generatePlotGNUPLOT (stringstream &, const xoption &, const vector< vector< double > > &)
string	estructure::PEDOS_GENERATE_GNUPLOTSCRIPT (const string &, const string &, const double &, const double &, const double &, const double &, const int &, const vector< vector< vector< double > > > &, const string &)
bool	estructure::isSpecialKPOINT (string kpoint)
string	estructure::fixSpecialKPOINT_GNUPLOT (string kpoint, bool json=false)
string	estructure::fixSpecialKPOINT_HTML (string kpoint)
string	estructure::fixSpecialKPOINT_LATEX (string kpoint)
string	estructure::fixKPOINT_GNUPLOT (string kpoint, bool json=false)
string	estructure::fixKPOINT_HTML (string kpoint)
string	estructure::fixKPOINT_LATEX (string kpoint)
string	estructure::fixKPOINT_SPECIALONLY (string kpoint)
void	estructure::PLOT_BANDDOS (string options)
void	estructure::PLOT_BAND (string options)
void	estructure::PLOT_DOS (string options)
void	estructure::PLOT_PEDOS (string options)
void	estructure::PLOT_PEDOSALL (string options)
void	estructure::PLOT_PEDOSALL_AFLOWLIB (string options, _aflags &aflags)
void	estructure::PLOT_BAND2 (string options)
void	estructure::PLOT_BAND_SPINSPLIT (string options)
void	estructure::PLOT_DOSWEB (string options)
string	estructure::changeICSDNameGunplot (string ICSDName)
void	estructure::CombineTDOSAndTOTALPDOS (const vector< vector< double > > &TDOS, const vector< vector< double > > &TOTALPDOS, vector< vector< double > > &vvDOS)
double	estructure::GET_TDOSDATA (const string &str_dir, vector< vector< double > > &TDOS)
double	estructure::GET_TDOSDATA (stringstream &ss_dosfile, stringstream &ss_outcarfile, vector< vector< double > > &TDOS)
double	estructure::GET_TOTALPDOSDATA (const string &str_dir, vector< vector< double > > &TOTALPDOS)
double	estructure::GET_TOTALPDOSDATA (stringstream &ss_dosfile, stringstream &ss_outfile, vector< vector< double > > &TOTALPDOS)
double	estructure::GET_PDOSDATA (const string &str_dir, vector< vector< vector< double > > > &PDOS)
double	estructure::GET_PDOSDATA (stringstream &ss_dosfile, stringstream &ss_outfile, vector< vector< vector< double > > > &PDOS)
bool	estructure::GET_DOS_DATA (stringstream &ss_dosfile, stringstream &ss_outfile, double &Efermi, vector< vector< double > > &TDOS, vector< vector< double > > &TOTALPDOS)
bool	estructure::GET_DOS_DATA (const string &str_dir, double &Efermi, vector< vector< double > > &TDOS, vector< vector< double > > &TOTALPDOS, vector< vector< vector< double > > > &PDOS)
bool	estructure::GET_DOS_DATA (stringstream &ss_dosfile, stringstream &ss_outfile, double &Efermi, vector< vector< double > > &TDOS, vector< vector< double > > &TOTALPDOS, vector< vector< vector< double > > > &PDOS)
void	estructure::FormatSpinofPDOS (vector< vector< vector< double > > > &vvva)
bool	estructure::DOSDATA_JSON (xoption &vpflow, ostream &oss=cout)
bool	estructure::DOSDATA_JSON (xoption &vpflow, string directory, stringstream &json, bool wrapping_brackets=true)
bool	estructure::BANDSDATA_JSON (xoption &vpflow, ostream &oss=cout)
bool	estructure::BANDSDATA_JSON (xoption &vpflow, string directory, stringstream &json, bool wrapping_brackets=true)
string	estructure::linelabel2HTML (string linelabel)
uint	estructure::inequivalentAtomsJSON (vector< vector< vector< double > > > &PDOS, vector< int > &iatoms, vector< double > &numbers, vector< string > &vspecies, ostream &json)
uint	estructure::constructInequivalentAtomPDOSJSON (vector< vector< vector< double > > > &PDOS, int iatom, ostream &json)
bool	pocc::poccInput ()
string	pocc::ReturnAtomSpecies (string atom)
string	pocc::ReturnAtomSpeciesPotential (string atom)
string	pocc::ReturnUFFParameters (string atom)
string	pocc::ReturnAtomProperties (string atom)
void	pocc::SetUFFPara (_atom atomi, _atom atomj, double &R0, double &Kij, double &Xij, double &Dij)
double	pocc::CalculateBondEnergy (xstructure xstr, _atom atomi, _atom atomj)
double	pocc::CalculateNonBondEnergy (xstructure xstr, _atom atomi, _atom atomj)
double	pocc::CalculateUFFEnergy (xstructure xstr)
void	pocc::RemoveSameBond (std::vector< Bond > &Bonds_orig, std::vector< Bond > &Bonds_new)
void	pocc::ExtractBonds (const xstructure &xstr, std::deque< std::deque< _atom > > &neigh_mat_bonded, std::deque< std::deque< _atom > > &neigh_mat_nonbonded)
void	pocc::AnalyzeBonds (const xstructure &xstr, std::vector< Bond > &Bonds, std::vector< Bond > &NonBonds)
void	pocc::UFFENERGY (std::istream &input)
int	MiscibilityCheck (int speciesA, int speciesB)
int	MiscibilityCheck (std::string speciesA, std::string speciesB)
int	MiscibilityExperimentsCheck (int speciesA, int speciesB)
int	MiscibilityExperimentsCheck (std::string speciesA, std::string speciesB)
int	MiscibilityMiedemaCheck (int speciesA, int speciesB)
int	MiscibilityMiedemaCheck (std::string speciesA, std::string speciesB)
int	MiscibilityMiedemaCheck (std::string system_in)
int	MiscibilityHumeRotheryCheck (int speciesA, int speciesB)
int	MiscibilityHumeRotheryCheck (std::string speciesA, std::string speciesB)
int	MiscibilityHumeRotheryCheck (std::string system_in)
int	MiscibilityCheck (std::string system_in)
int	MiscibilityExperimentsCheck (std::string system_in)
bool	StepNeighborsPerform (xstructure &a, std::string AflowIn, std::ofstream &FileMESSAGE, _aflags &aflags, _kflags &kflags)
void	KBIN::VASP_RunPOCC (const std::string &directory, std::ostream &oss=std::cout)
void	KBIN::VASP_RunPOCC (const std::string &directory, std::ofstream &FileMESSAGE, std::ostream &oss=std::cout)
void	KBIN::VASP_RunPOCC (const _xvasp &xvasp, const std::string &AflowIn, const _aflags &aflags, const _kflags &kflags, const _vflags &vflags, std::ofstream &FileMESSAGE, std::ostream &oss=std::cout)
bool	KBIN::relaxStructureAPL_VASP (int, const std::string &, aurostd::xoption &, const aurostd::xvector< int > &, bool, _xvasp &, _aflags &, _kflags &, _vflags &, std::ofstream &, std::ostream &oss=std::cout)
bool	KBIN::runRelaxationsAPL_VASP (int, const std::string &, _xvasp &, _aflags &, _kflags &, _vflags &, std::ofstream &)
void	KBIN::VASP_RunPhonons_APL (_xvasp &xvasp, std::string AflowIn, _aflags &aflags, _kflags &kflags, _vflags &vflags, std::ofstream &FileMESSAGE, std::ostream &oss=std::cout)
void	KBIN::RunPhonons_APL (_xinput &xinput, std::string AflowIn, _aflags &aflags, _kflags &kflags, _xflags &xflags, std::ofstream &FileMESSAGE, std::ostream &oss=std::cout)
uint	KBIN::relaxStructureAGL_VASP (const std::string &AflowIn, _xvasp &xvasp, _aflags &aflags, _kflags &kflags, _vflags &vflags, std::ofstream &FileMessage)
void	KBIN::VASP_RunPhonons_AGL (_xvasp &xvasp, std::string AflowIn, _aflags &aflags, _kflags &kflags, _vflags &vflags, std::ofstream &FileMESSAGE)
void	KBIN::VASP_RunPhonons_AGL_postprocess (const std::string &directory_LIB, std::string &AflowInName, std::string &FileLockName)
uint	KBIN::relaxStructureAEL_VASP (const std::string &AflowIn, _xvasp &xvasp, _aflags &aflags, _kflags &kflags, _vflags &vflags, std::ofstream &FileMessage)
void	KBIN::VASP_RunPhonons_AEL (_xvasp &xvasp, std::string AflowIn, _aflags &aflags, _kflags &kflags, _vflags &vflags, std::ofstream &FileMESSAGE)
void	KBIN::VASP_RunPhonons_AEL_postprocess (const std::string &directory_LIB, std::string &AflowInName, std::string &FileLockName)
xstructure	PutInCell (const xstructure &a)
xstructure	PutInCompact (const xstructure &a)
xstructure	GetPrim (const xstructure &a)
xvector< double >	GetMom1 (const xstructure &a)
xstructure	SetMom1 (const xstructure &a, const xvector< double > &mom1_in)
xvector< double >	AtomCDisp (const _atom &at1, const _atom &at2)
double	AtomDist (const _atom &at1, const _atom &at2)
xvector< double >	GetCDispFromOrigin (const _atom &atom)
double	GetDistFromOrigin (const _atom &atom)
_atom	ConvertAtomToLat (const _atom &in_at, const xmatrix< double > &lattice)
double	GetXrayScattFactor (const std::string &name, double lambda=XRAY_RADIATION_COPPER_Kalpha, bool clean=true)
xmatrix< double >	RecipLat (const xmatrix< double > &lat)
double	Normal (const double &x, const double &mu, const double &sigma)
xstructure	SetLat (const xstructure &a, const xmatrix< double > &in_lat)
xmatrix< double >	GetLat (const xstructure &a)
double	pflow::GetVol (const xmatrix< double > &lat)
double	pflow::GetVol (const aurostd::matrix< double > &lat)
double	pflow::GetSignedVol (const xmatrix< double > &lat)
double	pflow::GetSignedVol (const aurostd::matrix< double > &lat)
xmatrix< double >	pflow::RecipLat (const xmatrix< double > &lat)
aurostd::matrix< double >	pflow::RecipLat (const aurostd::matrix< double > &lat)
_atom	pflow::SetCpos (const _atom &a, const vector< double > &in_cpos)
_atom	pflow::SetFpos (const _atom &a, const vector< double > &in_fpos)
vector< double >	pflow::vecF2C (const aurostd::matrix< double > &lat, const vector< double > &vf)
vector< double >	pflow::vecC2F (const aurostd::matrix< double > &lat, const vector< double > &vc)
_atom	pflow::SetName (const _atom &a, const string &in_name)
_atom	pflow::SetType (const _atom &a, const int in_type)
_atom	pflow::SetNum (const _atom &a, const int in_num)
aurostd::matrix< double >	pflow::GetFpos (const xstructure &str)
aurostd::matrix< double >	pflow::GetCpos (const xstructure &str)
xstructure	pflow::SetLat (const xstructure &a, const aurostd::matrix< double > &in_lat)
aurostd::matrix< double >	pflow::GetLat (const xstructure &a)
double	pflow::GetScale (const xstructure &a)
aurostd::matrix< double >	pflow::GetScaledLat (const xstructure &a)
xstructure	pflow::AddAllAtomPos (const xstructure &a, const aurostd::matrix< double > &in_pos, const int in_coord_flag)
xstructure	pflow::SetAllAtomPos (const xstructure &a, const aurostd::matrix< double > &in_pos, const int in_coord_flag)
xstructure	pflow::SetAllAtomNames (const xstructure &a, const vector< string > &in_names)
xstructure	pflow::SetNamesWereGiven (const xstructure &a, const vector< int > &in_names_were_given)
xstructure	pflow::SetOrigin (const xstructure &a, const vector< double > &in_origin)
xstructure	pflow::SetOrigin (const xstructure &a, const xvector< double > &in_origin)
bool	pflow::VVequal (const vector< double > &a, const vector< double > &b)
bool	pflow::VVequal (const vector< int > &a, const vector< int > &b)
bool	pflow::VVequal (const deque< double > &a, const deque< double > &b)
bool	pflow::VVequal (const deque< int > &a, const deque< int > &b)
vector< double >	pflow::SmoothFunc (const vector< double > &func, const double &sigma)
void	pflow::VVset (aurostd::matrix< double > &mat, const double &value)
void	pflow::VVset (vector< vector< int > > &mat, const int &value)
double	pflow::norm (const vector< double > &v)
double	pflow::getcos (const vector< double > &a, const vector< double > &b)
vector< double >	pflow::Sort_abc_angles (const vector< double > &abc_angles)
void	pflow::Vout (const vector< double > &a, ostream &out)
void	pflow::Vout (const vector< int > &a, ostream &out)
void	pflow::Vout (const vector< string > &a, ostream &out)
void	pflow::Mout (const aurostd::matrix< double > &m, ostream &out)
void	pflow::Mout (const vector< vector< double > > &m, ostream &out)
vector< double >	pflow::SVprod (const double &s, const vector< double > &b)
vector< int >	pflow::SVprod (const int &s, const vector< int > &b)
vector< double >	pflow::VVsum (const vector< double > &a, const vector< double > &b)
vector< double >	pflow::VVsum (const vector< double > &a, const vector< int > &b)
vector< double >	pflow::VVdiff (const vector< double > &a, const vector< double > &b)
double	pflow::VVprod (const vector< double > &a, const vector< double > &b)
double	pflow::VVprod (const vector< double > &a, const vector< int > &b)
aurostd::matrix< double >	pflow::MMmult (const aurostd::matrix< double > &a, const aurostd::matrix< double > &b)
vector< double >	pflow::MVmult (const aurostd::matrix< double > &A, const vector< double > &v)
vector< double >	pflow::VMmult (const vector< double > &v, const aurostd::matrix< double > &A)
vector< double >	pflow::VMmult (const vector< int > &v, const aurostd::matrix< double > &A)
vector< double >	pflow::VVcross (const vector< double > &a, const vector< double > &b)
double	pflow::VVdot (const vector< double > &a, const vector< double > &b)
int	pflow::GetNumAtoms (const xstructure &a)
void	pflow::SetSpline (const vector< double > &x, const vector< double > &y, const double &yp1, const double &ypn, vector< double > &y2)
void	pflow::GetSplineInt (const vector< double > &xa, const vector< double > &ya, vector< double > &y2a, const double &x, double &y)
void	pflow::PrintSpline (const vector< double > &x, const vector< double > &y, const int &npts, ostream &outf)
void	xelement::Initialize ()
string	xelement::symbol2name (const string &symbol)
string	xelement::name2symbol (const string &name)
int	xelement::symbol2Z (const string &symbol)
string	xelement::Z2symbol (const int &Z)
string	xelement::Z2name (const int &Z)
int	xelement::name2Z (const string &name)
void	aflowMachL::insertElementalProperties (const vector< string > &vproperties, const xelement::xelement &xel, vector< string > &vitems)
void	aflowMachL::insertElementalPropertiesCoordCE (const vector< string > &vproperties, const xelement::xelement &xel, double M_X_bonds, double natoms_per_fu, vector< string > &vitems)
void	aflowMachL::insertCrystalProperties (const string &structure_path, const string &anion, const vector< string > &vheaders, vector< string > &vitems, const string &e_props=_AFLOW_XELEMENT_PROPERTIES_ALL_)
double	aflowMachL::getStatistic (const xvector< double > &xvec, const string &stat)
void	aflowMachL::insertElementalCombinations (const vector< string > &vproperties, vector< string > &vheaders)
void	aflowMachL::insertElementalCombinations (const vector< string > &vproperties, const xelement::xelement &xel_cation, const xelement::xelement &xel_anion, const aflowlib::_aflowlib_entry &entry, double M_X_bonds, double natoms_per_fu_cation, double natoms_per_fu_anion, vector< string > &vheaders, vector< double > &vfeatures, bool vheaders_only=false, uint count_vcols=AUROSTD_MAX_UINT)
void	aflowMachL::getColumn (const vector< vector< string > > &table, uint icol, vector< string > &column, bool &isfloat, bool &isinteger, bool include_header=false)
void	aflowMachL::delColumn (vector< vector< string > > &table, uint icol)
void	aflowMachL::oneHotFeatures (vector< vector< string > > &table, const string &features_categories)
void	aflowMachL::removeNaN (const xvector< double > &xvec, xvector< double > &xvec_new)
void	aflowMachL::replaceNaN (xvector< double > &xvec, double val=0.0)
void	aflowMachL::MinMaxScale (xvector< double > &xvec)
void	aflowMachL::reduceFeatures (vector< vector< string > > &table, const string &yheader, double var_threshold=_VAR_THRESHOLD_STD_, double ycorr_threshold=_Y_CORR_THRESHOLD_STD_, double selfcorr_threshold=_SELF_CORR_THRESHOLD_STD_)
void	aflowMachL::reduceFeatures (vector< vector< string > > &table, const string &yheader, const string &header2skip, double var_threshold=_VAR_THRESHOLD_STD_, double ycorr_threshold=_Y_CORR_THRESHOLD_STD_, double selfcorr_threshold=_SELF_CORR_THRESHOLD_STD_)
void	aflowMachL::reduceFeatures (vector< vector< string > > &table, const string &yheader, const vector< string > &vheaders2skip, double var_threshold=_VAR_THRESHOLD_STD_, double ycorr_threshold=_Y_CORR_THRESHOLD_STD_, double selfcorr_threshold=_SELF_CORR_THRESHOLD_STD_)
void	aflowMachL::reduceFeatures (vector< vector< string > > &table, const string &yheader, uint icol2skip, double var_threshold=_VAR_THRESHOLD_STD_, double ycorr_threshold=_Y_CORR_THRESHOLD_STD_, double selfcorr_threshold=_SELF_CORR_THRESHOLD_STD_)
void	aflowMachL::reduceFeatures (vector< vector< string > > &table, const string &yheader, const vector< uint > &vicol2skip, double var_threshold=_VAR_THRESHOLD_STD_, double ycorr_threshold=_Y_CORR_THRESHOLD_STD_, double selfcorr_threshold=_SELF_CORR_THRESHOLD_STD_)
string	aflowMachL::reduceEProperties (double var_threshold=_VAR_THRESHOLD_STD_, double selfcorr_threshold=_SELF_CORR_THRESHOLD_STD_)
void	aflowMachL::writeCoordCECSV ()
void	aflowMachL::WriteFileIAPCFG (const aurostd::xoption &vpflow)
void	aflowMachL::WriteFilesXYZF (const string &outfile, const aurostd::JSON::object &jo)
bool	_iscomplex (bool)
template<class utype>
bool	_iseven (utype x)
bool	_isfloat (bool)
template<class utype>
bool	_isodd (utype x)
template<class utype>
vector< utype >	clear (vector< utype > &v)
template<class utype>
utype	max (const vector< utype > vec)
template<class utype>
utype	min (const vector< utype > vec)
template<class utype>
utype	mod (utype x, utype y)
template<class utype>
xmatrix< utype >	nint (const xmatrix< utype > &a)
template<class utype>
xmatrix< utype >	sign (const xmatrix< utype > &a)

Variables
static const std::string	SEP_TAG1 = ":"
static const std::string	SEP_TAG2 = "_"
static const std::string	TAG_POCC = "POCC"
static const std::string	TAG_TOL = "TOL"
static const std::string	TAG_ARUN = "ARUN"
static const std::string	TAG_TITLE_POCC = SEP_TAG1 + TAG_POCC + SEP_TAG2
static const std::string	TAG_TITLE_POCC_TOL = SEP_TAG1 + TAG_TOL + SEP_TAG2
static const std::string	TAG_TITLE_ARUN = SEP_TAG1 + TAG_ARUN + "."
static const std::string	TAG_TITLE_POCC_ARUN = TAG_TITLE_ARUN + TAG_POCC + SEP_TAG2
static const std::string	POCC_DOSCAR_PREFIX = "DOSCAR.pocc_T"
static const std::string	POCC_PHDOSCAR_PREFIX = "PHDOSCAR.pocc_T"
static const std::vector< std::string >	BRAVAIS_LATTICES = {"BCC", "BCT", "CUB", "FCC", "HEX", "MCL", "MCLC", "ORC", "ORCC", "ORCF", "ORCI", "RHL", "TET", "TRI"}
std::string	_AFLOWIN_
std::string	_AFLOWLOCK_
const std::string	VASP_KEYWORD_EXECUTION = " Executing: "
uint	LIBRARY_AUID
uint	LIBRARY_ICSD
uint	LIBRARY_LIB0
uint	LIBRARY_LIB1
uint	LIBRARY_LIB2
uint	LIBRARY_LIB3
uint	LIBRARY_LIB4
uint	LIBRARY_LIB5
uint	LIBRARY_LIB6
uint	LIBRARY_LIB7
uint	LIBRARY_LIB8
uint	LIBRARY_LIB9
std::string	PrototypeBinaryGUS_Cache_Library []
const std::regex	aurostd::regex_elements
	REGEX to find all chemical elements in a string.
const std::regex	aurostd::regex_ppclean {"(" + std::regex_replace(CAPITAL_LETTERS_PP_LIST, std::regex(","), "|") + ")"}
	REGEX to find all pseudo potentials that contain uppercase letters from a string (could be mistaken for a chemical element)
const std::regex	aurostd::regex_aurl2file {"((?:(?:LIB\\d{1,})|(?:ICSD)))_(?:(?:RAW)|(?:LIB)|(?:WEB))\\/"}
	REGEX to help change a AURL into a file path.
std::vector< xPOTCAR >	vxpseudopotential
const double	_FIT_ENERGY_RANGE = 0.026
const int	_FIT_POINTS_NUMBER = 8
const double	_BANDS_ENERGY_RANGE = 0.026
const double	_BANDS_PARAMETER_MIN_RATIO = 0.2
const double	_MASS_FACTOR = 3.80998
std::vector< xelement::xelement >	velement

Macro Definition Documentation

_Getabc_angles

#define _Getabc_angles   Getabc_angles

Definition at line 149 of file aflow.h.

JSON_xOUTCAR_MEMBERS

#define JSON_xOUTCAR_MEMBERS

Value:

  content, vcontent, filename, SYSTEM, NELM, NIONS, Efermi, isLSCOUPLING, efield_pead, nelectrons, natoms, energy_cell, energy_atom, enthalpy_cell, enthalpy_atom, eentropy_cell, eentropy_atom, PV_cell, PV_atom, \
      stress, mag_cell, mag_atom, vmag, vmag_noncoll, volume_cell, volume_atom, pressure, pressure_residual, Pulay_stress, vforces, vpositions_cartesian, ENCUT, EDIFF, EDIFFG, POTIM, TEIN, TEBEG, TEEND,         \
      SMASS, NPACO, APACO, PSTRESS, NBANDS, NKPTS, NSW, NBLOCK, KBLOCK, IBRION, NFREE, ISIF, IWAVPR, ISYM, ISPIN, total_energy_change, EMIN, EMAX, SIGMA, ISMEAR, IALGO, LDIAG, IMIX, INIMIX, MIXPRE, AMIX, BMIX,  \
      AMIX_MAG, BMIX_MAG, AMIN, WC, WEIMIN, EBREAK, DEPER, TIME, ENMAX, vENMAX, ENMIN, vENMIN, POMASS_sum, POMASS_min, POMASS_max, vPOMASS, ZVAL_sum, ZVAL_min, ZVAL_max, vZVAL, EATOM_min, EATOM_max, vEATOM,     \
      RCORE_min, RCORE_max, vRCORE, RWIGS_min, RWIGS_max, vRWIGS, EAUG_min, EAUG_max, vEAUG, RAUG_min, RAUG_max, vRAUG, RMAX_min, RMAX_max, vRMAX, vTITEL, vLEXCH, pp_type, species, species_Z, species_pp,        \
      species_pp_type, species_pp_version, species_pp_AUID, species_pp_AUID_collisions, species_pp_groundstate_energy, species_pp_groundstate_structure, species_pp_vLDAU, isKIN, isMETAGGA, METAGGA, string_LDAU, \
      nweights, nkpoints_irreducible, vkpoint_reciprocal, vkpoint_cartesian, vweights, calculation_time, calculation_memory, calculation_cores, xstr, vxstr_ionic, venergy_ionic, vstresses_ionic, band_index,     \
      carrier_spin, carrier_type, extrema_cart_coord, effective_mass_axes, equivalent_valley, effective_mass_DOS, effective_mass_COND, mass_elec_dos, mass_hole_dos, mass_elec_conduction, mass_hole_conduction

Definition at line 837 of file aflow.h.

JSON_xDOSCAR_MEMBERS

#define JSON_xDOSCAR_MEMBERS

Value:

  m_initialized, filename, title, spin, Vol, POTIM, lattice, temperature, RWIGS, Efermi, spinF, energy_max, energy_min, number_energies, number_atoms, partial, denergy, venergy, venergyEf, viDOS, vDOS, \
      isLSCOUPLING, lmResolved, carstring, conduction_band_min, conduction_band_min_net, valence_band_max, valence_band_max_net, Egap, Egap_net, Egap_fit, Egap_fit_net, Egap_type, Egap_type_net

Definition at line 938 of file aflow.h.

JSON_xEIGENVAL_MEMBERS

#define JSON_xEIGENVAL_MEMBERS    m_initialized, filename, title, number_atoms, number_loops, spin, Vol, POTIM, lattice, temperature, number_electrons, number_kpoints, number_bands, vweight, vkpoint, venergy, carstring, energy_max, energy_min

Definition at line 995 of file aflow.h.

JSON_xPOTCAR_MEMBERS

#define JSON_xPOTCAR_MEMBERS

Value:

  m_initialized, filename, title, POTCAR_PAW, POTCAR_TYPE, POTCAR_KINETIC, POTCAR_GW, POTCAR_AE, vENMAX, vENMIN, vPOMASS, vZVAL, vEATOM, vRCORE, vRWIGS, vEAUG, vRAUG, vRMAX, vTITEL, vLEXCH, pp_type, species, \
      species_Z, species_pp, species_pp_type, species_pp_version, species_pp_AUID, species_pp_AUID_collisions, species_pp_groundstate_energy, species_pp_groundstate_structure

Definition at line 1078 of file aflow.h.

JSON_xVASPRUNXML_MEMBERS

#define JSON_xVASPRUNXML_MEMBERS   m_initialized, filename, natoms, stress, vkpoint, vweights, vforces

Definition at line 1137 of file aflow.h.

JSON_xIBZKPT_MEMBERS

#define JSON_xIBZKPT_MEMBERS   m_initialized, filename, nweights, nkpoints_irreducible, vkpoint, vweights, ntetrahedra, wtetrahedra, vtetrahedra

Definition at line 1184 of file aflow.h.

JSON_xKPOINTS_MEMBERS

#define JSON_xKPOINTS_MEMBERS   title, filename, mode, grid_type, is_KPOINTS_NNN, is_KPOINTS_PATH, nnn_kpoints, ooo_kpoints, nkpoints, path_mode, path, vpath, path_grid, vkpoints, m_initialized

Definition at line 1238 of file aflow.h.

JSON_xQMVASP_MEMBERS

#define JSON_xQMVASP_MEMBERS   m_initialized, filename, H_atom_relax, H_atom_static, vforces

Definition at line 1315 of file aflow.h.

JSON_xPLASMONICS_MEMBERS

#define JSON_xPLASMONICS_MEMBERS   m_initialized, filename, eps, venergy, veels, vdielectric

Definition at line 1361 of file aflow.h.

_SIGMA

#define _SIGMA   1.0

Definition at line 1451 of file aflow.h.

Function Documentation

PflowARGs()

uint PflowARGs	(	std::vector< std::string > &	argv,
		std::vector< std::string > &	cmds,
		aurostd::xoption &	vpflow )

getAtomIndicesByType()

std::vector< uint > getAtomIndicesByType	(	const xstructure &	xstr,
		int	type )

getAtomIndicesByName()

std::vector< uint > getAtomIndicesByName	(	const xstructure &	xstr,
		const std::string &	name )

getLeastFrequentAtomTypes()

std::vector< uint > getLeastFrequentAtomTypes

(

const xstructure &

xstr

)

getLeastFrequentAtomSpecies()

std::vector< std::string > getLeastFrequentAtomSpecies	(	const xstructure &	xstr,
		bool	clean = true )

GetStructure() [1/2]

xstructure GetStructure	(	const int &	iomode,
		std::ifstream &	input )

GetStructure() [2/2]

xstructure GetStructure	(	const int &	iomode,
		const std::string &	Directory )

SetSDNumbers()

xstructure SetSDNumbers	(	const xstructure &	a,
		const std::vector< std::string > &	in_sd )

SetSDTypes()

xstructure SetSDTypes	(	const xstructure &	a,
		const std::vector< std::string > &	in_sd )

GetTypes()

std::vector< int > GetTypes

(

const xstructure &

a

)

GetNames()

std::vector< std::string > GetNames

(

const xstructure &

a

)

GetCleanNames()

std::vector< std::string > GetCleanNames

(

const xstructure &

a

)

GetSpins()

std::vector< double > GetSpins

(

const xstructure &

a

)

GetElementName()

std::string GetElementName

(

std::string

stringin

)

GetSpaceGroupName()

std::string GetSpaceGroupName	(	int	spacegroupnumber,
		const std::string &	directory = "" )

GetSpaceGroupNumber()

int GetSpaceGroupNumber	(	const std::string &	spacegroupsymbol,
		const std::string &	directory = "" )

GetSpaceGroupLabel()

std::string GetSpaceGroupLabel

(

int

spacegroupnumber

)

GetSpaceGroupSchoenflies()

std::string GetSpaceGroupSchoenflies	(	int	spacegroupnumber,
		const std::string &	directory = "" )

GetSpaceGroupHall()

std::string GetSpaceGroupHall	(	int	spacegroupnumber,
		int	setting = SG_SETTING_1,
		const std::string &	directory = "" )

GetLaueLabel()

std::string GetLaueLabel

(

std::string &

point_group

)

MetricTensor() [1/2]

xmatrix< double > MetricTensor

(

const xstructure &

a

)

MetricTensor() [2/2]

xmatrix< double > MetricTensor	(	const xmatrix< double > &	lattice,
		double	scale = 1.0 )

ReciprocalLattice() [1/2]

xmatrix< double > ReciprocalLattice

(

const xstructure &

a

)

ReciprocalLattice() [2/2]

xmatrix< double > ReciprocalLattice	(	const xmatrix< double > &	rlattice,
		double	scale = 1.0 )

KPPRA() [1/2]

std::string KPPRA	(	int &	k1,
		int &	k2,
		int &	k3,
		const xmatrix< double > &	rlattice,
		const int &	NK )

KPPRA() [2/2]

std::string KPPRA	(	xstructure &	str,
		const int &	_NK )

KPPRA_DELTA() [1/2]

std::string KPPRA_DELTA	(	int &	k1,
		int &	k2,
		int &	k3,
		const xmatrix< double > &	rlattice,
		const double &	DK )

KPPRA_DELTA() [2/2]

std::string KPPRA_DELTA	(	xstructure &	str,
		const double &	DK )

GetNBANDS()

int GetNBANDS	(	int	electrons,
		int	nions,
		int	spineach,
		bool	ispin = true,
		int	NPAR = 1 )

GetZVAL() [1/3]

double GetZVAL	(	const std::stringstream &	sss,
		std::vector< double > &	vZVAL )

GetZVAL() [2/3]

double GetZVAL	(	const _xvasp &	xvasp,
		std::vector< double > &	vZVAL )

GetZVAL() [3/3]

double GetZVAL	(	const std::string &	directory,
		std::vector< double > &	vZVAL )

GetCellAtomZVAL() [1/2]

double GetCellAtomZVAL	(	const std::stringstream &	sss,
		std::vector< double > &	vZVAL,
		const std::stringstream &	sstr,
		std::vector< double > &	sZVAL,
		std::string	mode )

GetCellAtomZVAL() [2/2]

double GetCellAtomZVAL	(	const std::string &	directory,
		std::vector< double > &	vZVAL,
		std::vector< double > &	sZVAL,
		std::string	mode )

GetPOMASS() [1/3]

double GetPOMASS	(	const std::stringstream &	sss,
		std::vector< double > &	vPOMASS )

GetPOMASS() [2/3]

double GetPOMASS	(	const _xvasp &	xvasp,
		std::vector< double > &	vPOMASS )

GetPOMASS() [3/3]

double GetPOMASS	(	const std::string &	directory,
		std::vector< double > &	vPOMASS )

GetCellAtomPOMASS() [1/2]

double GetCellAtomPOMASS	(	const std::stringstream &	sss,
		std::vector< double > &	vPOMASS,
		const std::stringstream &	sstr,
		std::vector< double > &	sPOMASS,
		std::string	mode )

GetCellAtomPOMASS() [2/2]

double GetCellAtomPOMASS	(	const std::string &	directory,
		std::vector< double > &	vPOMASS,
		std::vector< double > &	sPOMASS,
		std::string	mode )

GetVol() [1/2]

double GetVol

(

const xmatrix< double > &

lat

)

det() [1/2]

double det	(	const xvector< double > &	v1,
		const xvector< double > &	v2,
		const xvector< double > &	v3 )

GetVol() [2/2]

double GetVol	(	const xvector< double > &	v1,
		const xvector< double > &	v2,
		const xvector< double > &	v3 )

det() [2/2]

double det	(	const double &	,
		const double &	,
		const double &	,
		const double &	,
		const double &	,
		const double &	,
		const double &	,
		const double &	,
		const double &	)

Getabc_angles() [1/5]

xvector< double > Getabc_angles	(	const xmatrix< double > &	lat,
		int	mode )

Getabc_angles() [2/5]

xvector< long double > Getabc_angles	(	const xmatrix< long double > &	lat,
		int	mode )

Getabc_angles() [3/5]

xvector< double > Getabc_angles	(	const xmatrix< double > &	lat,
		const xvector< int > &	permut,
		int	mode )

Getabc_angles() [4/5]

xvector< double > Getabc_angles	(	const xvector< double > &	r1,
		const xvector< double > &	r2,
		const xvector< double > &	r3,
		int	mode )

Getabc_angles() [5/5]

xvector< double > Getabc_angles	(	const xvector< double > &	r1,
		const xvector< double > &	r2,
		const xvector< double > &	r3,
		const xvector< int > &	permut,
		int	mode )

Sortabc_angles()

xvector< double > Sortabc_angles	(	const xmatrix< double > &	lat,
		int	mode )

GetClat() [1/2]

xmatrix< double > GetClat

(

const xvector< double > &

abc_angles

)

GetClat() [2/2]

xmatrix< double > GetClat	(	const double &	a,
		const double &	b,
		const double &	c,
		const double &	alpha,
		const double &	beta,
		const double &	gamma )

GetIntpolStr()

xstructure GetIntpolStr	(	xstructure	strA,
		xstructure	strB,
		const double &	f,
		const std::string &	path_flag )

RadiusSphereLattice()

double RadiusSphereLattice	(	const xmatrix< double > &	lattice,
		double	scale = 1.0 )

LatticeDimensionSphere() [1/2]

xvector< int > LatticeDimensionSphere	(	const xmatrix< double > &	lattice,
		double	radius,
		double	scale = 1.0 )

LatticeDimensionSphere() [2/2]

xvector< int > LatticeDimensionSphere	(	const xstructure &	str,
		double	radius )

resetLatticeDimensions()

void resetLatticeDimensions	(	const xmatrix< double > &	lattice,
		double	radius,
		xvector< int > &	dims,
		std::vector< xvector< double > > &	l1,
		std::vector< xvector< double > > &	l2,
		std::vector< xvector< double > > &	l3,
		std::vector< int > &	a_index,
		std::vector< int > &	b_index,
		std::vector< int > &	c_index )

F2C() [1/7]

xvector< double > F2C	(	const double &	scale,
		const xmatrix< double > &	lattice,
		const xvector< double > &	fpos )

F2C() [2/7]

xvector< double > F2C	(	const xmatrix< double > &	lattice,
		const xvector< double > &	fpos )

C2F() [1/8]

xvector< double > C2F	(	const double &	scale,
		const xmatrix< double > &	lattice,
		const xvector< double > &	cpos )

C2F() [2/8]

xvector< double > C2F	(	const xmatrix< double > &	lattice,
		const xvector< double > &	cpos )

F2C() [3/7]

xmatrix< double > F2C	(	const double &	scale,
		const xmatrix< double > &	lattice,
		const xmatrix< double > &	fpos )

F2C() [4/7]

xmatrix< double > F2C	(	const xmatrix< double > &	lattice,
		const xmatrix< double > &	fpos )

C2F() [3/8]

xmatrix< double > C2F	(	const double &	scale,
		const xmatrix< double > &	lattice,
		const xmatrix< double > &	cpos )

C2F() [4/8]

xmatrix< double > C2F	(	const xmatrix< double > &	lattice,
		const xmatrix< double > &	cpos )

F2C() [5/7]

_atom F2C	(	const double &	scale,
		const xmatrix< double > &	lattice,
		const _atom &	iatom )

F2C() [6/7]

_atom F2C	(	const xstructure &	str,
		const _atom &	iatom )

C2F() [5/8]

_atom C2F	(	const double &	scale,
		const xmatrix< double > &	lattice,
		const _atom &	iatom )

C2F() [6/8]

_atom C2F	(	const xmatrix< double > &	lattice,
		const _atom &	iatom )

F2C() [7/7]

_atom F2C	(	const double &	scale,
		const xstructure &	str,
		const _atom &	iatom )

C2F() [7/8]

_atom C2F	(	const double &	scale,
		const xstructure &	str,
		const _atom &	iatom )

C2F() [8/8]

_atom C2F	(	const xstructure &	str,
		const _atom &	iatom )

FF2CC() [1/2]

xmatrix< double > FF2CC	(	const double &	scale,
		const xmatrix< double > &	lattice,
		const xmatrix< double > &	fmat )

FF2CC() [2/2]

xmatrix< double > FF2CC	(	const xmatrix< double > &	lattice,
		const xmatrix< double > &	fmat )

CC2FF() [1/2]

xmatrix< double > CC2FF	(	const double &	scale,
		const xmatrix< double > &	lattice,
		const xmatrix< double > &	cmat )

CC2FF() [2/2]

xmatrix< double > CC2FF	(	const xmatrix< double > &	lattice,
		const xmatrix< double > &	cmat )

BringInCellInPlace() [1/4]

void BringInCellInPlace	(	double &	,
		double	= _ZERO_TOL_,
		double	= 1.0,
		double	= 0.0 )

BringInCellInPlace() [2/4]

void BringInCellInPlace	(	xvector< double > &	,
		double	= _ZERO_TOL_,
		double	= 1.0,
		double	= 0.0 )

BringInCellInPlace() [3/4]

void BringInCellInPlace	(	_atom &	atom_in,
		const xmatrix< double > &	lattice,
		double	tolerance = _ZERO_TOL_,
		double	upper_bound = 1.0,
		double	lower_bound = 0.0 )

BringInCellInPlace() [4/4]

void BringInCellInPlace	(	xstructure &	xstr,
		double	tolerance = _ZERO_TOL_,
		double	upper_bound = 1.0,
		double	lower_bound = 0.0 )

BringInCell() [1/4]

double BringInCell	(	double	,
		double	= _ZERO_TOL_,
		double	= 1.0,
		double	= 0.0 )

BringInCell() [2/4]

xvector< double > BringInCell	(	const xvector< double > &	fpos_in,
		double	tolerance = _ZERO_TOL_,
		double	upper_bound = 1.0,
		double	lower_bound = 0.0 )

BringInCell() [3/4]

_atom BringInCell	(	const _atom &	atom_in,
		const xmatrix< double > &	lattice,
		double	tolerance = _ZERO_TOL_,
		double	upper_bound = 1.0,
		double	lower_bound = 0.0 )

BringInCell() [4/4]

xstructure BringInCell	(	const xstructure &	xstr_in,
		double	tolerance = _ZERO_TOL_,
		double	upper_bound = 1.0,
		double	lower_bound = 0.0 )

BringInCellInPlaceFPOS()

void BringInCellInPlaceFPOS	(	_atom &	atom_in,
		double	tolerance = _ZERO_TOL_,
		double	upper_bound = 1.0,
		double	lower_bound = 0.0 )

BringInCellFPOS()

_atom BringInCellFPOS	(	const _atom &	atom_in,
		double	tolerance = _ZERO_TOL_,
		double	upper_bound = 1.0,
		double	lower_bound = 0.0 )

IdenticalAtoms()

xstructure IdenticalAtoms

(

const xstructure &

a

)

GetNiggliCell()

bool GetNiggliCell	(	const xmatrix< double > &	in_lat,
		xmatrix< double > &	niggli_lat,
		xmatrix< double > &	P,
		xmatrix< double > &	Q )

GetLatticeType() [1/2]

std::string GetLatticeType

(

xmatrix< double >

lattice

)

GetLatticeType() [2/2]

std::string GetLatticeType

(

xvector< double >

data

)

Standard_Primitive_UnitCellForm()

xstructure Standard_Primitive_UnitCellForm

(

const xstructure &

a

)

GetStandardPrimitive() [1/3]

xstructure GetStandardPrimitive

(

const xstructure &

a

)

GetStandardPrimitive() [2/3]

xmatrix< double > GetStandardPrimitive

(

xmatrix< double >

lattice

)

GetStandardPrimitive() [3/3]

xvector< double > GetStandardPrimitive

(

xvector< double >

data

)

Standard_Conventional_UnitCellForm()

xstructure Standard_Conventional_UnitCellForm

(

const xstructure &

a

)

GetStandardConventional() [1/3]

xstructure GetStandardConventional

(

const xstructure &

a

)

GetStandardConventional() [2/3]

xmatrix< double > GetStandardConventional

(

xmatrix< double >

lattice

)

GetStandardConventional() [3/3]

xvector< double > GetStandardConventional

(

xvector< double >

data

)

GetNiggliStr() [1/2]

xstructure GetNiggliStr

(

const xstructure &

in_str

)

GetNiggliStr() [2/2]

xmatrix< double > GetNiggliStr

(

const xmatrix< double > &

lattice

)

NiggliUnitCellForm() [1/2]

xstructure NiggliUnitCellForm

(

const xstructure &

a

)

NiggliUnitCellForm() [2/2]

xmatrix< double > NiggliUnitCellForm

(

const xmatrix< double > &

lattice

)

MinkowskiBasisReduction() [1/2]

xstructure MinkowskiBasisReduction

(

const xstructure &

a

)

MinkowskiBasisReduction() [2/2]

xmatrix< double > MinkowskiBasisReduction

(

const xmatrix< double > &

lattice

)

LatticeReduction() [1/2]

xstructure LatticeReduction

(

const xstructure &

a

)

LatticeReduction() [2/2]

xmatrix< double > LatticeReduction

(

const xmatrix< double > &

lattice

)

foldAtomsInCell() [1/2]

std::deque< _atom > foldAtomsInCell	(	const xstructure &	a,
		const xmatrix< double > &	lattice_new,
		bool	skew,
		double	tol,
		bool	check_min_dists = true )

foldAtomsInCell() [2/2]

std::deque< _atom > foldAtomsInCell	(	const std::deque< _atom > &	atoms,
		const xmatrix< double > &	lattice_orig,
		const xmatrix< double > &	lattice_new,
		bool	skew,
		double	tol,
		bool	check_min_dists = true )

GetPrimitiveVASP() [1/2]

xstructure GetPrimitiveVASP

(

const xstructure &

a

)

GetPrimitiveVASP() [2/2]

xstructure GetPrimitiveVASP	(	const xstructure &	a,
		double	tol )

BringInCompact()

xstructure BringInCompact

(

const xstructure &

a

)

BringInWignerSeitz()

xstructure BringInWignerSeitz

(

const xstructure &

a

)

GetPrimitive_20210322()

xstructure GetPrimitive_20210322	(	const xstructure &	a,
		double	eps = AUROSTD_MAX_DOUBLE )

GetPrimitive() [1/2]

xstructure GetPrimitive

(

const xstructure &

a

)

GetPrimitive() [2/2]

xstructure GetPrimitive	(	const xstructure &	a,
		double	tol )

GetPrimitive1()

xstructure GetPrimitive1

(

const xstructure &

a

)

GetPrimitive2()

xstructure GetPrimitive2

(

const xstructure &

a

)

GetPrimitive3()

xstructure GetPrimitive3

(

const xstructure &

a

)

isTranslationVector()

bool isTranslationVector	(	const xstructure &	xstr,
		const xvector< double > &	vec,
		double	tolerance = 0.5,
		bool	is_frac = false )

IsTranslationFVector()

bool IsTranslationFVector	(	const xstructure &	a,
		const xvector< double > &	ftvec )

IsTranslationCVector()

bool IsTranslationCVector	(	const xstructure &	a,
		const xvector< double > &	ctvec )

ReScale()

xstructure ReScale	(	const xstructure &	a,
		const double &	in_scale )

SetScale()

xstructure SetScale	(	const xstructure &	a,
		const double &	in_scale )

SetVolume()

xstructure SetVolume	(	const xstructure &	a,
		const double &	in_volume )

InflateLattice()

xstructure InflateLattice	(	const xstructure &	a,
		const double &	coefficient )

InflateVolume()

xstructure InflateVolume	(	const xstructure &	a,
		const double &	coefficient )

GetVolume()

double GetVolume

(

const xstructure &

a

)

Volume()

double Volume

(

const xstructure &

a

)

BringCloseToOrigin()

_atom BringCloseToOrigin	(	_atom &	atom,
		xmatrix< double > &	f2c )

uniqueAtomInCell()

bool uniqueAtomInCell	(	_atom &	atom,
		std::deque< _atom > &	atoms )

alreadyInCell()

bool alreadyInCell	(	_atom &	atom,
		std::deque< _atom >	atoms )

atomInCell()

bool atomInCell	(	const _atom &	atom,
		double	tolerance = _ZERO_TOL_,
		double	upper_bound = 1.0,
		double	lower_bound = 0.0 )

inCell()

bool inCell	(	const xvector< double > &	pos_vec,
		double	tolerance = _ZERO_TOL_,
		double	upper_bound = 1.0,
		double	lower_bound = 0.0 )

GetSuperCell() [1/10]

xstructure GetSuperCell	(	const xstructure &	a,
		const xmatrix< double > &	sc )

GetSuperCell() [2/10]

xstructure GetSuperCell	(	const xstructure &	a,
		const xvector< double > &	sc )

GetSuperCell() [3/10]

xstructure GetSuperCell	(	const xstructure &	a,
		const xvector< int > &	sc )

GetSuperCell() [4/10]

xstructure GetSuperCell	(	const xstructure &	a,
		const int &	sc11,
		const int &	sc12,
		const int &	sc13,
		const int &	sc21,
		const int &	sc22,
		const int &	sc23,
		const int &	sc31,
		const int &	sc32,
		const int &	sc33 )

GetSuperCell() [5/10]

xstructure GetSuperCell	(	const xstructure &	a,
		const int &	sc1,
		const int &	sc2,
		const int &	sc3 )

GetSuperCell() [6/10]

xstructure GetSuperCell	(	const xstructure &	a,
		const xmatrix< double > &	sc,
		std::vector< int > &	sc2pcMap,
		std::vector< int > &	pc2scMap,
		bool	get_symmetry,
		bool	get_full_basis,
		bool	force_supercell_matrix = false,
		bool	force_strict_pc2scMap = false )

GetSuperCell() [7/10]

xstructure GetSuperCell	(	const xstructure &	a,
		const xvector< double > &	sc,
		std::vector< int > &	sc2pcMap,
		std::vector< int > &	pc2scMap,
		bool	get_symmetry,
		bool	get_full_basis,
		bool	force_supercell_matrix = false,
		bool	force_strict_pc2scMap = false )

GetSuperCell() [8/10]

xstructure GetSuperCell	(	const xstructure &	a,
		const xvector< int > &	sc,
		std::vector< int > &	sc2pcMap,
		std::vector< int > &	pc2scMap,
		bool	get_symmetry,
		bool	get_full_basis,
		bool	force_supercell_matrix = false,
		bool	force_strict_pc2scMap = false )

GetSuperCell() [9/10]

xstructure GetSuperCell	(	const xstructure &	a,
		const int &	sc11,
		const int &	sc12,
		const int &	sc13,
		const int &	sc21,
		const int &	sc22,
		const int &	sc23,
		const int &	sc31,
		const int &	sc32,
		const int &	sc33,
		std::vector< int > &	sc2pcMap,
		std::vector< int > &	pc2scMap,
		bool	get_symmetry,
		bool	get_full_basis,
		bool	force_supercell_matrix = false,
		bool	force_strict_pc2scMap = false )

GetSuperCell() [10/10]

xstructure GetSuperCell	(	const xstructure &	a,
		const int &	sc1,
		const int &	sc2,
		const int &	sc3,
		std::vector< int > &	sc2pcMap,
		std::vector< int > &	pc2scMap,
		bool	get_symmetry,
		bool	get_full_basis,
		bool	force_supercell_matrix = false,
		bool	force_strict_pc2scMap = false )

CalculateSymmetry() [1/7]

bool CalculateSymmetry	(	xstructure &	str,
		bool	ossverbose,
		std::ostream &	oss,
		bool	fffverbose,
		double	radius )

CalculateSymmetry() [2/7]

bool CalculateSymmetry	(	xstructure &	str,
		bool	ossverbose,
		std::ostream &	oss,
		bool	fffverbose )

CalculateSymmetry() [3/7]

bool CalculateSymmetry	(	xstructure &	str,
		bool	ossverbose,
		std::ostream &	oss,
		double	radius )

CalculateSymmetry() [4/7]

bool CalculateSymmetry	(	xstructure &	str,
		bool	ossverbose,
		double	radius )

CalculateSymmetry() [5/7]

bool CalculateSymmetry	(	xstructure &	str,
		double	radius )

CalculateSymmetry() [6/7]

bool CalculateSymmetry	(	xstructure &	str,
		bool	ossverbose )

CalculateSymmetry() [7/7]

bool CalculateSymmetry

(

xstructure &

str

)

CalculateSymmetryPointGroup() [1/4]

void CalculateSymmetryPointGroup	(	xstructure &	str,
		bool	ossverbose,
		std::ostream &	oss,
		bool	fffverbose )

CalculateSymmetryPointGroup() [2/4]

void CalculateSymmetryPointGroup	(	xstructure &	str,
		bool	ossverbose,
		std::ostream &	oss )

CalculateSymmetryPointGroup() [3/4]

void CalculateSymmetryPointGroup	(	xstructure &	str,
		bool	ossverbose )

CalculateSymmetryPointGroup() [4/4]

void CalculateSymmetryPointGroup

(

xstructure &

str

)

CalculateSymmetryPointGroupCrystal() [1/4]

void CalculateSymmetryPointGroupCrystal	(	xstructure &	str,
		bool	ossverbose,
		std::ostream &	oss,
		bool	fffverbose )

CalculateSymmetryPointGroupCrystal() [2/4]

void CalculateSymmetryPointGroupCrystal	(	xstructure &	str,
		bool	ossverbose,
		std::ostream &	oss )

CalculateSymmetryPointGroupCrystal() [3/4]

void CalculateSymmetryPointGroupCrystal	(	xstructure &	str,
		bool	ossverbose )

CalculateSymmetryPointGroupCrystal() [4/4]

void CalculateSymmetryPointGroupCrystal

(

xstructure &

str

)

CalculateSymmetryFactorGroup() [1/4]

void CalculateSymmetryFactorGroup	(	xstructure &	str,
		bool	ossverbose,
		std::ostream &	oss,
		bool	fffverbose )

CalculateSymmetryFactorGroup() [2/4]

void CalculateSymmetryFactorGroup	(	xstructure &	str,
		bool	ossverbose,
		std::ostream &	oss )

CalculateSymmetryFactorGroup() [3/4]

void CalculateSymmetryFactorGroup	(	xstructure &	str,
		bool	ossverbose )

CalculateSymmetryFactorGroup() [4/4]

void CalculateSymmetryFactorGroup

(

xstructure &

str

)

CalculateSymmetryPointGroupKLattice() [1/4]

void CalculateSymmetryPointGroupKLattice	(	xstructure &	str,
		bool	ossverbose,
		std::ostream &	oss,
		bool	fffverbose )

CalculateSymmetryPointGroupKLattice() [2/4]

void CalculateSymmetryPointGroupKLattice	(	xstructure &	str,
		bool	ossverbose,
		std::ostream &	oss )

CalculateSymmetryPointGroupKLattice() [3/4]

void CalculateSymmetryPointGroupKLattice	(	xstructure &	str,
		bool	ossverbose )

CalculateSymmetryPointGroupKLattice() [4/4]

void CalculateSymmetryPointGroupKLattice

(

xstructure &

str

)

CalculateSymmetryPointGroupKCrystal() [1/4]

void CalculateSymmetryPointGroupKCrystal	(	xstructure &	str,
		bool	ossverbose,
		std::ostream &	oss,
		bool	fffverbose )

CalculateSymmetryPointGroupKCrystal() [2/4]

void CalculateSymmetryPointGroupKCrystal	(	xstructure &	str,
		bool	ossverbose,
		std::ostream &	oss )

CalculateSymmetryPointGroupKCrystal() [3/4]

void CalculateSymmetryPointGroupKCrystal	(	xstructure &	str,
		bool	ossverbose )

CalculateSymmetryPointGroupKCrystal() [4/4]

void CalculateSymmetryPointGroupKCrystal

(

xstructure &

str

)

CalculateSymmetryPointGroupKPatterson() [1/4]

void CalculateSymmetryPointGroupKPatterson	(	xstructure &	str,
		bool	ossverbose,
		std::ostream &	oss,
		bool	fffverbose )

CalculateSymmetryPointGroupKPatterson() [2/4]

void CalculateSymmetryPointGroupKPatterson	(	xstructure &	str,
		bool	ossverbose,
		std::ostream &	oss )

CalculateSymmetryPointGroupKPatterson() [3/4]

void CalculateSymmetryPointGroupKPatterson	(	xstructure &	str,
		bool	ossverbose )

CalculateSymmetryPointGroupKPatterson() [4/4]

void CalculateSymmetryPointGroupKPatterson

(

xstructure &

str

)

Rotate()

xstructure Rotate	(	const xstructure &	a,
		const xmatrix< double > &	rm )

GetLTCell()

xstructure GetLTCell	(	const xmatrix< double > &	lt,
		const xstructure &	str )

GetLTFVCell()

xstructure GetLTFVCell	(	const xvector< double > &	nvec,
		const double	phi,
		const xstructure &	str )

ShiftPos()

xstructure ShiftPos	(	const xstructure &	a,
		const xvector< double > &	shift,
		bool	is_frac )

ShiftCPos()

xstructure ShiftCPos	(	const xstructure &	a,
		const xvector< double > &	shift )

ShiftFPos()

xstructure ShiftFPos	(	const xstructure &	a,
		const xvector< double > &	shift )

MaxStructureLattice()

double MaxStructureLattice

(

const xstructure &

str

)

MinStructureLattice()

double MinStructureLattice

(

const xstructure &

str

)

AtomDist() [1/2]

double AtomDist	(	const xstructure &	str,
		const _atom &	atom1,
		const _atom &	atom2 )

SameAtom() [1/2]

bool SameAtom	(	const xstructure &	str,
		const _atom &	atom1,
		const _atom &	atom2 )

SameAtom() [2/2]

bool SameAtom	(	const _atom &	atom1,
		const _atom &	atom2 )

DifferentAtom()

bool DifferentAtom	(	const xstructure &	str,
		const _atom &	atom1,
		const _atom &	atom2 )

GetDistMatrix()

xmatrix< double > GetDistMatrix

(

const xstructure &

a

)

GetNBONDXX()

std::vector< double > GetNBONDXX

(

const xstructure &

a

)

GenerateGridAtoms() [1/6]

int GenerateGridAtoms	(	xstructure &	str,
		int	i1,
		int	i2,
		int	j1,
		int	j2,
		int	k1,
		int	k2 )

GenerateGridAtoms() [2/6]

int GenerateGridAtoms	(	xstructure &	str,
		double	radius )

GenerateGridAtoms() [3/6]

int GenerateGridAtoms	(	xstructure &	str,
		int	d )

GenerateGridAtoms() [4/6]

int GenerateGridAtoms	(	xstructure &	str,
		int	d1,
		int	d2,
		int	d3 )

GenerateGridAtoms() [5/6]

int GenerateGridAtoms	(	xstructure &	str,
		const xvector< int > &	dims )

GenerateGridAtoms() [6/6]

int GenerateGridAtoms

(

xstructure &

str

)

l2ijk() [1/3]

void l2ijk	(	const xstructure &	str,
		const int &	l,
		int &	i,
		int &	j,
		int &	k )

l2ijk() [2/3]

void l2ijk	(	const xstructure &	str,
		const int &	l,
		xvector< int > &	ijk )

l2ijk() [3/3]

xvector< int > l2ijk	(	const xstructure &	str,
		const int &	l )

ijk2l() [1/4]

void ijk2l	(	const xstructure &	str,
		int &	l,
		const int &	i,
		const int &	j,
		const int &	k )

ijk2l() [2/4]

void ijk2l	(	const xstructure &	str,
		int &	l,
		const xvector< int > &	ijk )

ijk2l() [3/4]

int ijk2l	(	const xstructure &	str,
		const int &	i,
		const int &	j,
		const int &	k )

ijk2l() [4/4]

int ijk2l	(	const xstructure &	str,
		const xvector< int > &	ijk )

r_lattice() [1/3]

xvector< double > r_lattice	(	const xstructure &	str,
		const int &	l )

r_lattice() [2/3]

xvector< double > r_lattice	(	const xstructure &	str,
		const int &	i,
		const int &	j,
		const int &	k )

r_lattice() [3/3]

xvector< double > r_lattice	(	const xstructure &	str,
		const xvector< int > &	ijk )

input2AIMSxstr()

xstructure input2AIMSxstr

(

std::istream &

input

)

input2ABINITxstr()

xstructure input2ABINITxstr

(

std::istream &

input

)

input2QExstr()

xstructure input2QExstr

(

std::istream &

input

)

input2VASPxstr()

xstructure input2VASPxstr	(	std::istream &	input,
		bool	vasp5 = false )

input2ITCxstr()

xstructure input2ITCxstr

(

std::istream &

input

)

input2ELKxstr()

xstructure input2ELKxstr

(

std::istream &

input

)

input2ATATxstr()

xstructure input2ATATxstr

(

std::istream &

input

)

input2LMPxstr()

xstructure input2LMPxstr

(

std::istream &

input

)

getCentroidOfStructure() [1/2]

xvector< double > getCentroidOfStructure	(	const xstructure &	xstr,
		bool	use_cpos = true,
		bool	use_atom_mass = false )

getCentroidOfStructure() [2/2]

xvector< double > getCentroidOfStructure	(	const std::deque< _atom > &	atoms,
		bool	use_cpos = true,
		bool	use_atom_mass = false )

getCentroidOfStructurePBC() [1/2]

xvector< double > getCentroidOfStructurePBC	(	const xstructure &	xstr,
		bool	use_cpos = true,
		bool	use_atom_mass = false )

getCentroidOfStructurePBC() [2/2]

xvector< double > getCentroidOfStructurePBC	(	const std::deque< _atom > &	atoms,
		xmatrix< double >	lattice,
		bool	use_cpos = true,
		bool	use_atom_mass = false )

getAtomEnvironments()

std::vector< AtomEnvironment > getAtomEnvironments	(	const xstructure &	xstr,
		uint	mode = ATOM_ENVIRONMENT_MODE_1 )

writeAtomEnvironments()

void writeAtomEnvironments	(	const std::vector< AtomEnvironment >	environments,
		const std::map< std::string, std::string >	meta_data = std::map< std::string, std::string >() )

getLFAAtomEnvironments()

std::vector< AtomEnvironment > getLFAAtomEnvironments	(	const xstructure &	xstr,
		const std::string &	lfa,
		const std::vector< std::string > &	LFAs,
		uint	mode = ATOM_ENVIRONMENT_MODE_1 )

minimumCoordinationShellLatticeOnly() [1/3]

void minimumCoordinationShellLatticeOnly	(	const xmatrix< double > &	lattice,
		double &	min_dist,
		uint &	frequency,
		std::vector< xvector< double > > &	coordinates )

minimumCoordinationShellLatticeOnly() [2/3]

void minimumCoordinationShellLatticeOnly	(	const xmatrix< double > &	lattice,
		double &	min_dist,
		uint &	frequency,
		std::vector< xvector< double > > &	coordinates,
		double	radius )

minimumCoordinationShellLatticeOnly() [3/3]

void minimumCoordinationShellLatticeOnly	(	const xmatrix< double > &	lattice,
		xvector< int > &	dims,
		std::vector< xvector< double > > &	l1,
		std::vector< xvector< double > > &	l2,
		std::vector< xvector< double > > &	l3,
		std::vector< int > &	a_index,
		std::vector< int > &	b_index,
		std::vector< int > &	c_index,
		double &	min_dist,
		uint &	frequency,
		std::vector< xvector< double > > &	coordinates,
		double	radius )

minimumCoordinationShell() [1/2]

void minimumCoordinationShell	(	const xstructure &	xstr,
		uint	center_index,
		double &	min_dist,
		uint &	frequency,
		std::vector< xvector< double > > &	coordinates )

minimumCoordinationShell() [2/2]

void minimumCoordinationShell	(	const xstructure &	xstr,
		uint	center_index,
		double &	min_dist,
		uint &	frequency,
		std::vector< xvector< double > > &	coordinates,
		const std::string &	type )

smithTest() [1/2]

bool smithTest

(

std::ostream &

oss = std::cout

)

smithTest() [2/2]

bool smithTest	(	std::ofstream &	FileMESSAGE,
		std::ostream &	oss = std::cout )

PrototypeGeneratorTest() [1/2]

bool PrototypeGeneratorTest	(	std::ostream &	oss = std::cout,
		bool	check_symmetry = false,
		bool	check_uniqueness = false )

PrototypeGeneratorTest() [2/2]

bool PrototypeGeneratorTest	(	std::ofstream &	FileMESSAGE,
		std::ostream &	oss = std::cout,
		bool	check_symmetry = false,
		bool	check_uniqueness = false )

NearestNeighbor()

double NearestNeighbor

(

const xstructure &

str_in

)

NearestNeighbors()

std::vector< double > NearestNeighbors

(

const xstructure &

xstr

)

NearestNeighborToAtom()

double NearestNeighborToAtom	(	const xstructure &	xstr,
		uint	k )

AFLOW_main()

int AFLOW_main

(

std::vector< std::string > &

argv

)

VASP_Main()

int VASP_Main

(

std::vector< std::string >

argv

)

GRND_Main()

int GRND_Main

(

std::vector< std::string >

argv

)

MessageTime()

std::string MessageTime

(

)

MessageHostTime()

std::string MessageHostTime

(

const _aflags &

aflags

)

MessageDir()

std::string MessageDir

(

const _aflags &

aflags

)

MessageDirTime()

std::string MessageDirTime

(

const _aflags &

aflags

)

MessageDirHostTime()

std::string MessageDirHostTime

(

const _aflags &

aflags

)

KBIN_MATLAB_Extract()

bool KBIN_MATLAB_Extract	(	std::string	AflowIn,
		std::ifstream &	FileAFLOWIN,
		std::ofstream &	FileMESSAGE,
		_aflags &	aflags,
		_kflags &	kflags )

KBIN_MATLAB_Run()

bool KBIN_MATLAB_Run

(

_kflags &

kflags

)

KBIN_MATLAB_Get_Matlabflags_from_AflowIN()

_kflags KBIN_MATLAB_Get_Matlabflags_from_AflowIN

(

std::string &

AflowIn

)

KBIN_MATLAB_Directory()

bool KBIN_MATLAB_Directory	(	std::ofstream &	FileMESSAGE,
		_aflags &	aflags,
		_kflags &	kflags )

GetEffectiveMass() [1/2]

bool GetEffectiveMass	(	xOUTCAR &	outcar,
		xDOSCAR &	doscar,
		xEIGENVAL &	eigenval,
		xstructure	xstr,
		std::ostream &	oss = std::cout )

GetEffectiveMass() [2/2]

bool GetEffectiveMass	(	xOUTCAR &	outcar,
		xDOSCAR &	doscar,
		xEIGENVAL &	eigenval,
		xstructure	xstr,
		std::ofstream &	FileMeSSAGE,
		std::ostream &	oss = std::cout )

xPOTCAR_Initialize()

uint xPOTCAR_Initialize

(

)

xPOTCAR_PURE_Printer()

bool xPOTCAR_PURE_Printer	(	xPOTCAR &	xPOT,
		std::ostream &	oss,
		bool	LVERBOSE = false )

xPOTCAR_Finder() [1/2]

xPOTCAR xPOTCAR_Finder	(	std::vector< std::string > &	species_pp_AUID,
		std::vector< std::string > &	species_pp_AUID_collisions,
		const std::string &	TITEL,
		const std::string &	LEXCH,
		const double &	EATOM,
		const double &	RMAX,
		bool	LVERBOSE = false )

xPOTCAR_Finder() [2/2]

xPOTCAR xPOTCAR_Finder	(	const std::string &	AUID,
		bool	LVERBOSE = false )

xPOTCAR_EnthalpyReference_AUID() [1/2]

bool xPOTCAR_EnthalpyReference_AUID	(	std::string	AUID,
		std::string	METAGGA = "" )

xPOTCAR_EnthalpyReference_AUID() [2/2]

bool xPOTCAR_EnthalpyReference_AUID	(	std::string	AUID,
		std::string	METAGGA,
		std::string &	gs,
		double &	enthalpy_atom,
		double &	volume_atom,
		double &	spin_atom )

PrintBandGap()

bool PrintBandGap	(	std::string &	WorkDir,
		std::ostream &	oss )

PrintBandGap_DOS()

bool PrintBandGap_DOS	(	std::string &	WorkDir,
		std::ostream &	oss )

PrintEffectiveMass()

bool PrintEffectiveMass	(	std::string &	WorkDir,
		std::ostream &	oss )

PrintEigCurv()

bool PrintEigCurv	(	std::string &	WorkDir,
		std::ostream &	oss )

ParseKPOINTS()

bool ParseKPOINTS	(	std::stringstream &	File_Kpoints,
		int &	GRIDS,
		std::vector< xvector< double > > &	special_kpts,
		std::vector< xvector< double > > &	unique_kpts,
		std::vector< int > &	repeat_kpts_num )

AdjacencyList_KPT()

bool AdjacencyList_KPT	(	std::vector< xvector< double > > &	special_kpts,
		std::vector< xvector< double > > &	unique_kpts,
		std::vector< xvector< int > > &	connect_kpts,
		std::vector< int > &	connect_kpts_num )

AdjacencyList_EIG()

bool AdjacencyList_EIG	(	std::vector< xvector< double > > &	unique_kpts,
		std::vector< xvector< int > > &	connect_kpts,
		std::vector< int > &	connect_kpts_num,
		xEIGENVAL &	xeigenval,
		std::vector< xvector< double > > &	unique_kpts_EIG,
		std::vector< xvector< int > > &	connect_kpts_EIG,
		std::vector< xvector< double > > &	vkpoint_eig )

RepeatsList()

bool RepeatsList	(	std::vector< xvector< double > > &	unique_kpts_EIG,
		std::vector< int > &	repeat_kpts_num,
		std::vector< xvector< double > > &	vkpoint_eig,
		std::vector< xvector< int > > &	repeat_kpts_EIG )

VertexPaths()

bool VertexPaths	(	std::vector< xvector< int > > &	repeat_kpts_EIG,
		std::vector< xvector< int > > &	connect_kpts_EIG,
		std::vector< int > &	repeat_kpts_num,
		int &	GRIDS,
		std::vector< xvector< int > > &	vrtx_path )

RepeatedEdges()

bool RepeatedEdges	(	std::vector< xvector< int > > &	vrtx_path,
		std::vector< xvector< int > > &	repeat_kpts_EIG,
		std::vector< int > &	repeat_kpts_num,
		std::vector< xvector< int > > &	ndx_edges )

VertexBranches()

bool VertexBranches	(	std::vector< xvector< int > > &	ndx_edges,
		std::vector< int > &	repeat_kpts_num,
		std::vector< xvector< int > > &	repeat_kpts_EIG,
		std::vector< std::vector< xvector< int > > > &	branches )

PathDataStuct()

bool PathDataStuct	(	xEIGENVAL &	xeigenval,
		std::vector< xvector< double > > &	vkpoint_eig,
		std::vector< std::vector< xvector< int > > > &	branches,
		std::vector< std::vector< std::vector< int > > > &	branches_indx,
		std::vector< std::vector< std::vector< xvector< double > > > > &	branches_kpts,
		std::vector< std::vector< std::vector< std::vector< std::vector< double > > > > > &	branches_bnds )

IBZextrema()

bool IBZextrema	(	xEIGENVAL &	xeigenval,
		std::vector< xvector< double > > &	vkpoint_eig,
		std::vector< std::vector< xvector< int > > > &	branches )

CompareDoublesChar()

void CompareDoublesChar	(	bool &	MATCH,
		double &	number1,
		double &	number2 )

CompareEdges()

void CompareEdges	(	std::vector< std::vector< xvector< int > > > &	branches,
		std::vector< xvector< int > > &	vertex_edges,
		xvector< int > &	test_edge,
		bool &	MATCH )

NaiveCurvatures()

void NaiveCurvatures	(	xvector< double > &	eigvec,
		std::vector< xvector< double > > &	posvec,
		std::vector< double > &	curvature )

StencilLinear1D()

double StencilLinear1D	(	std::vector< xvector< double > > &	positions,
		xvector< double > &	eigenvals )

comparison_kEn_str_up()

bool comparison_kEn_str_up	(	const kEn_st &	k1,
		const kEn_st &	k2 )

comparison_kEn_str_dn()

bool comparison_kEn_str_dn	(	const kEn_st &	k1,
		const kEn_st &	k2 )

comparison_kEn_str_position()

bool comparison_kEn_str_position	(	const kEn_st &	k1,
		const kEn_st &	k2 )

comparison_kEn_str_band_type_up()

bool comparison_kEn_str_band_type_up	(	const kEn_st &	k1,
		const kEn_st &	k2 )

comparison_kEn_str_band_type_dn()

bool comparison_kEn_str_band_type_dn	(	const kEn_st &	k1,
		const kEn_st &	k2 )

is_equal_position_kEn_str()

bool is_equal_position_kEn_str	(	const kEn_st &	k1,
		const kEn_st &	k2 )

near_to()

bool near_to	(	const xvector< double > &	k1,
		const xvector< double > &	k2,
		const std::vector< double > &	max_distance )

MiscibilityCheck() [1/3]

int MiscibilityCheck	(	int	speciesA,
		int	speciesB )

MiscibilityCheck() [2/3]

int MiscibilityCheck	(	std::string	speciesA,
		std::string	speciesB )

MiscibilityExperimentsCheck() [1/3]

int MiscibilityExperimentsCheck	(	int	speciesA,
		int	speciesB )

MiscibilityExperimentsCheck() [2/3]

int MiscibilityExperimentsCheck	(	std::string	speciesA,
		std::string	speciesB )

MiscibilityMiedemaCheck() [1/3]

int MiscibilityMiedemaCheck	(	int	speciesA,
		int	speciesB )

MiscibilityMiedemaCheck() [2/3]

int MiscibilityMiedemaCheck	(	std::string	speciesA,
		std::string	speciesB )

MiscibilityMiedemaCheck() [3/3]

int MiscibilityMiedemaCheck

(

std::string

system_in

)

MiscibilityHumeRotheryCheck() [1/3]

int MiscibilityHumeRotheryCheck	(	int	speciesA,
		int	speciesB )

MiscibilityHumeRotheryCheck() [2/3]

int MiscibilityHumeRotheryCheck	(	std::string	speciesA,
		std::string	speciesB )

MiscibilityHumeRotheryCheck() [3/3]

int MiscibilityHumeRotheryCheck

(

std::string

system_in

)

MiscibilityCheck() [3/3]

int MiscibilityCheck

(

std::string

system_in

)

MiscibilityExperimentsCheck() [3/3]

int MiscibilityExperimentsCheck

(

std::string

system_in

)

StepNeighborsPerform()

bool StepNeighborsPerform	(	xstructure &	a,
		std::string	AflowIn,
		std::ofstream &	FileMESSAGE,
		_aflags &	aflags,
		_kflags &	kflags )

PutInCell()

xstructure PutInCell

(

const xstructure &

a

)

Definition at line 82 of file aflow_aconvasp.cpp.

PutInCompact()

xstructure PutInCompact

(

const xstructure &

a

)

Definition at line 71 of file aflow_aconvasp.cpp.

GetPrim()

xstructure GetPrim

(

const xstructure &

a

)

GetMom1()

xvector< double > GetMom1

(

const xstructure &

a

)

Definition at line 166 of file aflow_aconvasp.cpp.

SetMom1()

xstructure SetMom1	(	const xstructure &	a,
		const xvector< double > &	mom1_in )

Definition at line 184 of file aflow_aconvasp.cpp.

AtomCDisp()

xvector< double > AtomCDisp	(	const _atom &	at1,
		const _atom &	at2 )

AtomDist() [2/2]

double AtomDist	(	const _atom &	at1,
		const _atom &	at2 )

GetCDispFromOrigin()

xvector< double > GetCDispFromOrigin

(

const _atom &

atom

)

Definition at line 206 of file aflow_aconvasp.cpp.

GetDistFromOrigin()

double GetDistFromOrigin

(

const _atom &

atom

)

Definition at line 216 of file aflow_aconvasp.cpp.

ConvertAtomToLat()

_atom ConvertAtomToLat	(	const _atom &	in_at,
		const xmatrix< double > &	lattice )

Definition at line 225 of file aflow_aconvasp.cpp.

GetXrayScattFactor()

double GetXrayScattFactor	(	const std::string &	name,
		double	lambda = XRAY_RADIATION_COPPER_Kalpha,
		bool	clean = true )

RecipLat()

xmatrix< double > RecipLat

(

const xmatrix< double > &

lat

)

Normal()

double Normal	(	const double &	x,
		const double &	mu,
		const double &	sigma )

Definition at line 763 of file aflow_aconvasp.cpp.

SetLat()

xstructure SetLat	(	const xstructure &	a,
		const xmatrix< double > &	in_lat )

Definition at line 459 of file aflow_aconvasp.cpp.

GetLat()

xmatrix< double > GetLat

(

const xstructure &

a

)

Definition at line 475 of file aflow_aconvasp.cpp.

_iscomplex()

bool aurostd::_iscomplex

(

bool

)

Definition at line 122 of file aurostd_xscalar.cpp.

_iseven()

template<class utype>

bool aurostd::_iseven

(

utype

x

)

Definition at line 1174 of file aurostd_xscalar.cpp.

_isfloat()

bool aurostd::_isfloat

(

bool

)

Definition at line 43 of file aurostd_xscalar.cpp.

_isodd()

template<class utype>

bool aurostd::_isodd

(

utype

x

)

Definition at line 1117 of file aurostd_xscalar.cpp.

clear()

template<class utype>

vector< utype > aurostd::clear

(

vector< utype > &

v

)

Definition at line 497 of file aurostd_main.cpp.

max()

template<class utype>

utype aurostd::max

(

const vector< utype >

vec

)

Definition at line 251 of file aurostd_main.cpp.

min()

template<class utype>

utype aurostd::min

(

const vector< utype >

vec

)

Definition at line 309 of file aurostd_main.cpp.

mod()

template<class utype>

utype aurostd::mod	(	utype	x,
		utype	y )

Definition at line 1020 of file aurostd_xscalar.cpp.

nint()

template<class utype>

xmatrix< utype > aurostd::nint

(

const xmatrix< utype > &

a

)

Definition at line 4000 of file aurostd_xmatrix.cpp.

sign()

template<class utype>

xmatrix< utype > aurostd::sign

(

const xmatrix< utype > &

a

)

Definition at line 3983 of file aurostd_xmatrix.cpp.

Variable Documentation

SEP_TAG1

const std::string SEP_TAG1 = ":"

static

Definition at line 48 of file aflow.h.

SEP_TAG2

const std::string SEP_TAG2 = "_"

static

Definition at line 49 of file aflow.h.

TAG_POCC

const std::string TAG_POCC = "POCC"

static

Definition at line 50 of file aflow.h.

TAG_TOL

const std::string TAG_TOL = "TOL"

static

Definition at line 51 of file aflow.h.

TAG_ARUN

const std::string TAG_ARUN = "ARUN"

static

Definition at line 52 of file aflow.h.

TAG_TITLE_POCC

const std::string TAG_TITLE_POCC = SEP_TAG1 + TAG_POCC + SEP_TAG2

static

Definition at line 53 of file aflow.h.

TAG_TITLE_POCC_TOL

const std::string TAG_TITLE_POCC_TOL = SEP_TAG1 + TAG_TOL + SEP_TAG2

static

Definition at line 54 of file aflow.h.

TAG_TITLE_ARUN

const std::string TAG_TITLE_ARUN = SEP_TAG1 + TAG_ARUN + "."

static

Definition at line 55 of file aflow.h.

TAG_TITLE_POCC_ARUN

const std::string TAG_TITLE_POCC_ARUN = TAG_TITLE_ARUN + TAG_POCC + SEP_TAG2

static

Definition at line 56 of file aflow.h.

POCC_DOSCAR_PREFIX

const std::string POCC_DOSCAR_PREFIX = "DOSCAR.pocc_T"

static

Definition at line 57 of file aflow.h.

POCC_PHDOSCAR_PREFIX

const std::string POCC_PHDOSCAR_PREFIX = "PHDOSCAR.pocc_T"

static

Definition at line 58 of file aflow.h.

BRAVAIS_LATTICES

const std::vector<std::string> BRAVAIS_LATTICES = {"BCC", "BCT", "CUB", "FCC", "HEX", "MCL", "MCLC", "ORC", "ORCC", "ORCF", "ORCI", "RHL", "TET", "TRI"}

static

Definition at line 60 of file aflow.h.

_AFLOWIN_

std::string _AFLOWIN_

extern

Definition at line 63 of file aflow_init.cpp.

_AFLOWLOCK_

std::string _AFLOWLOCK_

extern

Definition at line 64 of file aflow_init.cpp.

VASP_KEYWORD_EXECUTION

const std::string VASP_KEYWORD_EXECUTION = " Executing: "

Definition at line 65 of file aflow.h.

LIBRARY_AUID

uint LIBRARY_AUID

extern

LIBRARY_ICSD

uint LIBRARY_ICSD

Definition at line 69 of file aflow.h.

LIBRARY_LIB0

uint LIBRARY_LIB0

Definition at line 69 of file aflow.h.

LIBRARY_LIB1

uint LIBRARY_LIB1

Definition at line 69 of file aflow.h.

LIBRARY_LIB2

uint LIBRARY_LIB2

Definition at line 69 of file aflow.h.

LIBRARY_LIB3

uint LIBRARY_LIB3

Definition at line 69 of file aflow.h.

LIBRARY_LIB4

uint LIBRARY_LIB4

Definition at line 69 of file aflow.h.

LIBRARY_LIB5

uint LIBRARY_LIB5

Definition at line 69 of file aflow.h.

LIBRARY_LIB6

uint LIBRARY_LIB6

Definition at line 69 of file aflow.h.

LIBRARY_LIB7

uint LIBRARY_LIB7

Definition at line 69 of file aflow.h.

LIBRARY_LIB8

uint LIBRARY_LIB8

Definition at line 69 of file aflow.h.

LIBRARY_LIB9

uint LIBRARY_LIB9

Definition at line 69 of file aflow.h.

PrototypeBinaryGUS_Cache_Library

std::string PrototypeBinaryGUS_Cache_Library[]

extern

vxpseudopotential

std::vector<xPOTCAR> vxpseudopotential

extern

_FIT_ENERGY_RANGE

const double _FIT_ENERGY_RANGE = 0.026

Definition at line 1453 of file aflow.h.

_FIT_POINTS_NUMBER

const int _FIT_POINTS_NUMBER = 8

Definition at line 1454 of file aflow.h.

_BANDS_ENERGY_RANGE

const double _BANDS_ENERGY_RANGE = 0.026

Definition at line 1456 of file aflow.h.

_BANDS_PARAMETER_MIN_RATIO

const double _BANDS_PARAMETER_MIN_RATIO = 0.2

Definition at line 1458 of file aflow.h.

_MASS_FACTOR

const double _MASS_FACTOR = 3.80998

Definition at line 1461 of file aflow.h.

velement

std::vector<xelement::xelement> velement

extern