aflow_aconvasp.cpp File Reference

#include <algorithm>
#include <cassert>
#include <cmath>
#include <cstddef>
#include <cstdlib>
#include <deque>
#include <fstream>
#include <ios>
#include <iostream>
#include <istream>
#include <ostream>
#include <sstream>
#include <string>
#include <vector>
#include "AUROSTD/aurostd.h"
#include "AUROSTD/aurostd_defs.h"
#include "AUROSTD/aurostd_xerror.h"
#include "AUROSTD/aurostd_xmatrix.h"
#include "AUROSTD/aurostd_xscalar.h"
#include "AUROSTD/aurostd_xvector.h"
#include "aflow.h"
#include "flow/aflow_ivasp.h"
#include "flow/aflow_pflow.h"
#include "structure/aflow_xatom.h"
#include "structure/aflow_xstructure.h"

Go to the source code of this file.

Namespaces
namespace	pflow

Macros
#define	_AFLOW_PFLOW_CPP_

Functions
int	SignNoZero (const double &x)
int	Nint (const double &x)
int	Sign (const double &x)
xstructure	PutInCompact (const xstructure &a)
xstructure	PutInCell (const xstructure &a)
xstructure	WignerSeitz (const xstructure &a)
xvector< double >	GetMom1 (const xstructure &a)
xstructure	SetMom1 (const xstructure &a, const xvector< double > &mom1_new)
xvector< double >	GetCDispFromOrigin (const _atom &atom)
double	GetDistFromOrigin (const _atom &atom)
_atom	ConvertAtomToLat (const _atom &in_at, const xmatrix< double > &lattice)
double	GetXrayScattFactor (const string &_name, double lambda, bool clean)
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	SetLat (const xstructure &a, const xmatrix< double > &in_lat)
xstructure	pflow::SetLat (const xstructure &a, const aurostd::matrix< double > &in_lat)
xmatrix< double >	GetLat (const xstructure &a)
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)
double	Normal (const double &x, const double &mu, 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::Getabc_angles (const aurostd::matrix< double > &lat)
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)

Macro Definition Documentation

_AFLOW_PFLOW_CPP_

#define _AFLOW_PFLOW_CPP_

Definition at line 9 of file aflow_aconvasp.cpp.

Function Documentation

SignNoZero()

int SignNoZero

(

const double &

x

)

Definition at line 55 of file aflow_aconvasp.cpp.

Nint()

int Nint

(

const double &

x

)

Definition at line 58 of file aflow_aconvasp.cpp.

Sign()

int Sign

(

const double &

x

)

Definition at line 61 of file aflow_aconvasp.cpp.

PutInCompact()

xstructure PutInCompact

(

const xstructure &

a

)

Definition at line 71 of file aflow_aconvasp.cpp.

PutInCell()

xstructure PutInCell

(

const xstructure &

a

)

Definition at line 82 of file aflow_aconvasp.cpp.

WignerSeitz()

xstructure WignerSeitz

(

const xstructure &

a

)

Definition at line 93 of file aflow_aconvasp.cpp.

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_new )

Definition at line 184 of file aflow_aconvasp.cpp.

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 string &	_name,
		double	lambda,
		bool	clean )

Definition at line 240 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.

Normal()

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

Definition at line 763 of file aflow_aconvasp.cpp.