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Public Member Functions | Public Attributes | Protected Member Functions | Private Member Functions | Friends | List of all members
xDOSCAR Class Reference

#include <aflow.h>

Inheritance diagram for xDOSCAR:
JsonSerializable< xDOSCAR >

Public Member Functions

 xDOSCAR (std::ostream &oss=std::cout)
 
 xDOSCAR (std::ofstream &FileMESSAGE, std::ostream &oss=std::cout)
 
 xDOSCAR (const std::string &fileIN, bool=true, std::ostream &oss=std::cout)
 
 xDOSCAR (const std::string &fileIN, std::ofstream &FileMESSAGE, bool=true, std::ostream &oss=std::cout)
 
bool initialize (const std::string &fileIN, std::ostream &oss, bool=true)
 
bool initialize (const std::string &fileIN, std::ofstream &FileMESSAGE, std::ostream &oss, bool=true)
 
bool initialize (const std::string &fileIN, bool=true)
 
 xDOSCAR (const xDOSCAR &b)
 
 ~xDOSCAR ()
 
const xDOSCAR & operator= (const xDOSCAR &b)
 
void clear ()
 
bool GetProperties (const std::stringstream &stringstreamIN, bool=true)
 
bool GetProperties (const std::string &stringIN, bool=true)
 
bool GetPropertiesFile (const std::string &fileIN, bool=true)
 
bool GetPropertiesUrlFile (const std::string &url, const std::string &file, bool=true)
 
void convertSpinOFF2ON ()
 
void addAtomChannel ()
 
void addOrbitalChannel ()
 
void resetVDOS ()
 
bool checkDOS (std::string &ERROR_out) const
 
bool GetBandGap (double EFERMI=AUROSTD_NAN, double efermi_tol=AUROSTD_NAN, double energy_tol=1e-3, double occ_tol=1e-4)
 
std::deque< std::deque< std::deque< std::deque< double > > > > GetVDOSSpecies (const xstructure &xstr) const
 
std::deque< std::deque< std::deque< std::deque< double > > > > GetVDOSSpecies (std::deque< int > num_each_type) const
 
void printVidos () const
 
- Public Member Functions inherited from JsonSerializable< xDOSCAR >
virtual ~JsonSerializable ()=default
 
aurostd::JSON::object dumpToJson () const
 
std::string dumpToString () const
 
void dumpToFile (const std::filesystem::path &path, aurostd::compression_type compression=aurostd::compression_type::None) const
 

Public Attributes

bool m_initialized
 
std::string content
 
std::vector< std::string > vcontent
 
std::string filename
 
std::string title
 
uint spin
 
double Vol
 
double POTIM
 
xvector< double > lattice
 
double temperature
 
bool RWIGS
 
double Efermi
 
double spinF
 
double energy_max
 
double energy_min
 
uint number_energies
 
uint number_atoms
 
bool partial
 
double denergy
 
std::deque< double > venergy
 
std::deque< double > venergyEf
 
std::deque< std::deque< double > > viDOS
 
std::deque< std::deque< std::deque< std::deque< double > > > > vDOS
 
bool isLSCOUPLING
 
bool lmResolved
 
std::string carstring
 
std::vector< double > conduction_band_min
 
double conduction_band_min_net
 
std::vector< double > valence_band_max
 
double valence_band_max_net
 
std::vector< double > Egap
 
double Egap_net
 
std::vector< double > Egap_fit
 
double Egap_fit_net
 
std::vector< std::string > Egap_type
 
std::string Egap_type_net
 

Protected Member Functions

aurostd::JSON::object serialize () const override
 Performs the actual serialization of members.
 
xDOSCAR deserialize (const aurostd::JSON::object &jo) override
 Performs the actual deserialization of members.
 
std::string getJsonID () const override
 Returns the string ID of the class.
 

Private Member Functions

void free ()
 
void copy (const xDOSCAR &b)
 

Friends

std::ostream & operator<< (std::ostream &, const xDOSCAR &)
 

Additional Inherited Members

- Static Public Member Functions inherited from JsonSerializable< xDOSCAR >
static xDOSCAR loadFromJson (const aurostd::JSON::object &jo)
 
static xDOSCAR loadFromFile (const std::filesystem::path &path)
 
static xDOSCAR loadFromString (const std::string &content)
 

Detailed Description

Definition at line 853 of file aflow.h.

Constructor & Destructor Documentation

◆ xDOSCAR() [1/5]

xDOSCAR::xDOSCAR ( std::ostream & oss = std::cout)

◆ xDOSCAR() [2/5]

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

◆ xDOSCAR() [3/5]

xDOSCAR::xDOSCAR ( const std::string & fileIN,
bool = true,
std::ostream & oss = std::cout )

◆ xDOSCAR() [4/5]

xDOSCAR::xDOSCAR ( const std::string & fileIN,
std::ofstream & FileMESSAGE,
bool = true,
std::ostream & oss = std::cout )

◆ xDOSCAR() [5/5]

xDOSCAR::xDOSCAR ( const xDOSCAR & b)

◆ ~xDOSCAR()

xDOSCAR::~xDOSCAR ( )

Member Function Documentation

◆ initialize() [1/3]

bool xDOSCAR::initialize ( const std::string & fileIN,
std::ostream & oss,
bool = true )

◆ initialize() [2/3]

bool xDOSCAR::initialize ( const std::string & fileIN,
std::ofstream & FileMESSAGE,
std::ostream & oss,
bool = true )

◆ initialize() [3/3]

bool xDOSCAR::initialize ( const std::string & fileIN,
bool = true )

◆ operator=()

const xDOSCAR & xDOSCAR::operator= ( const xDOSCAR & b)

◆ clear()

void xDOSCAR::clear ( )

◆ GetProperties() [1/2]

bool xDOSCAR::GetProperties ( const std::stringstream & stringstreamIN,
bool = true )

◆ GetProperties() [2/2]

bool xDOSCAR::GetProperties ( const std::string & stringIN,
bool = true )

◆ GetPropertiesFile()

bool xDOSCAR::GetPropertiesFile ( const std::string & fileIN,
bool = true )

◆ GetPropertiesUrlFile()

bool xDOSCAR::GetPropertiesUrlFile ( const std::string & url,
const std::string & file,
bool = true )

◆ convertSpinOFF2ON()

void xDOSCAR::convertSpinOFF2ON ( )

◆ addAtomChannel()

void xDOSCAR::addAtomChannel ( )

◆ addOrbitalChannel()

void xDOSCAR::addOrbitalChannel ( )

◆ resetVDOS()

void xDOSCAR::resetVDOS ( )

◆ checkDOS()

bool xDOSCAR::checkDOS ( std::string & ERROR_out) const

◆ GetBandGap()

bool xDOSCAR::GetBandGap ( double EFERMI = AUROSTD_NAN,
double efermi_tol = AUROSTD_NAN,
double energy_tol = 1e-3,
double occ_tol = 1e-4 )

◆ GetVDOSSpecies() [1/2]

std::deque< std::deque< std::deque< std::deque< double > > > > xDOSCAR::GetVDOSSpecies ( const xstructure & xstr) const
nodiscard

◆ GetVDOSSpecies() [2/2]

std::deque< std::deque< std::deque< std::deque< double > > > > xDOSCAR::GetVDOSSpecies ( std::deque< int > num_each_type) const
nodiscard

◆ serialize()

aurostd::JSON::object xDOSCAR::serialize ( ) const
nodiscardoverrideprotectedvirtual

Performs the actual serialization of members.

Implements JsonSerializable< xDOSCAR >.

◆ deserialize()

xDOSCAR xDOSCAR::deserialize ( const aurostd::JSON::object & jo)
overrideprotectedvirtual

Performs the actual deserialization of members.

Implements JsonSerializable< xDOSCAR >.

◆ getJsonID()

std::string xDOSCAR::getJsonID ( ) const
inlinenodiscardoverrideprotectedvirtual

Returns the string ID of the class.

Implements JsonSerializable< xDOSCAR >.

Definition at line 927 of file aflow.h.

◆ printVidos()

void xDOSCAR::printVidos ( ) const
inline

Definition at line 931 of file aflow.h.

◆ free()

void xDOSCAR::free ( )
private

◆ copy()

void xDOSCAR::copy ( const xDOSCAR & b)
private

Friends And Related Symbol Documentation

◆ operator<<

std::ostream & operator<< ( std::ostream & ,
const xDOSCAR &  )
friend

Member Data Documentation

◆ m_initialized

bool xDOSCAR::m_initialized

Definition at line 868 of file aflow.h.

◆ content

std::string xDOSCAR::content

Definition at line 871 of file aflow.h.

◆ vcontent

std::vector<std::string> xDOSCAR::vcontent

Definition at line 872 of file aflow.h.

◆ filename

std::string xDOSCAR::filename

Definition at line 873 of file aflow.h.

◆ title

std::string xDOSCAR::title

Definition at line 874 of file aflow.h.

◆ spin

uint xDOSCAR::spin

Definition at line 875 of file aflow.h.

◆ Vol

double xDOSCAR::Vol

Definition at line 876 of file aflow.h.

◆ POTIM

double xDOSCAR::POTIM

Definition at line 876 of file aflow.h.

◆ lattice

xvector<double> xDOSCAR::lattice

Definition at line 877 of file aflow.h.

◆ temperature

double xDOSCAR::temperature

Definition at line 878 of file aflow.h.

◆ RWIGS

bool xDOSCAR::RWIGS

Definition at line 879 of file aflow.h.

◆ Efermi

double xDOSCAR::Efermi

Definition at line 880 of file aflow.h.

◆ spinF

double xDOSCAR::spinF

Definition at line 881 of file aflow.h.

◆ energy_max

double xDOSCAR::energy_max

Definition at line 882 of file aflow.h.

◆ energy_min

double xDOSCAR::energy_min

Definition at line 883 of file aflow.h.

◆ number_energies

uint xDOSCAR::number_energies

Definition at line 884 of file aflow.h.

◆ number_atoms

uint xDOSCAR::number_atoms

Definition at line 885 of file aflow.h.

◆ partial

bool xDOSCAR::partial

Definition at line 886 of file aflow.h.

◆ denergy

double xDOSCAR::denergy

Definition at line 887 of file aflow.h.

◆ venergy

std::deque<double> xDOSCAR::venergy

Definition at line 888 of file aflow.h.

◆ venergyEf

std::deque<double> xDOSCAR::venergyEf

Definition at line 889 of file aflow.h.

◆ viDOS

std::deque<std::deque<double> > xDOSCAR::viDOS

Definition at line 891 of file aflow.h.

◆ vDOS

std::deque<std::deque<std::deque<std::deque<double> > > > xDOSCAR::vDOS

Definition at line 892 of file aflow.h.

◆ isLSCOUPLING

bool xDOSCAR::isLSCOUPLING

Definition at line 895 of file aflow.h.

◆ lmResolved

bool xDOSCAR::lmResolved

Definition at line 896 of file aflow.h.

◆ carstring

std::string xDOSCAR::carstring

Definition at line 897 of file aflow.h.

◆ conduction_band_min

std::vector<double> xDOSCAR::conduction_band_min

Definition at line 899 of file aflow.h.

◆ conduction_band_min_net

double xDOSCAR::conduction_band_min_net

Definition at line 900 of file aflow.h.

◆ valence_band_max

std::vector<double> xDOSCAR::valence_band_max

Definition at line 901 of file aflow.h.

◆ valence_band_max_net

double xDOSCAR::valence_band_max_net

Definition at line 902 of file aflow.h.

◆ Egap

std::vector<double> xDOSCAR::Egap

Definition at line 903 of file aflow.h.

◆ Egap_net

double xDOSCAR::Egap_net

Definition at line 904 of file aflow.h.

◆ Egap_fit

std::vector<double> xDOSCAR::Egap_fit

Definition at line 905 of file aflow.h.

◆ Egap_fit_net

double xDOSCAR::Egap_fit_net

Definition at line 906 of file aflow.h.

◆ Egap_type

std::vector<std::string> xDOSCAR::Egap_type

Definition at line 907 of file aflow.h.

◆ Egap_type_net

std::string xDOSCAR::Egap_type_net

Definition at line 908 of file aflow.h.

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