Psi4
Public Member Functions | Private Member Functions | Private Attributes | List of all members
psi::FCHKWriter Class Reference

#include <writer.h>

Public Member Functions

 FCHKWriter (std::shared_ptr< Wavefunction > wavefunction)
 
void write (const std::string &filename)
 

Private Member Functions

void write_number (const char *label, int value)
 
void write_number (const char *label, double value)
 
void write_sym_matrix (const char *label, const SharedMatrix &mat)
 
void write_matrix (const char *label, const SharedVector &mat)
 
void write_matrix (const char *label, const SharedMatrix &mat)
 
void write_matrix (const char *label, const std::vector< double > &mat)
 
void write_matrix (const char *label, const std::vector< int > &mat)
 

Private Attributes

std::shared_ptr< Wavefunctionwavefunction_
 Extracts information from a wavefunction object, and writes it into a formatted FCHK file. More...
 
FILE * chk_
 

Constructor & Destructor Documentation

FCHKWriter::FCHKWriter ( std::shared_ptr< Wavefunction wavefunction)

Member Function Documentation

void FCHKWriter::write ( const std::string &  filename)
void FCHKWriter::write_matrix ( const char *  label,
const SharedVector mat 
)
private
void FCHKWriter::write_matrix ( const char *  label,
const SharedMatrix mat 
)
private
void FCHKWriter::write_matrix ( const char *  label,
const std::vector< double > &  mat 
)
private
void FCHKWriter::write_matrix ( const char *  label,
const std::vector< int > &  mat 
)
private
void FCHKWriter::write_number ( const char *  label,
int  value 
)
private
void FCHKWriter::write_number ( const char *  label,
double  value 
)
private
void FCHKWriter::write_sym_matrix ( const char *  label,
const SharedMatrix mat 
)
private

Member Data Documentation

FILE* psi::FCHKWriter::chk_
private
std::shared_ptr<Wavefunction> psi::FCHKWriter::wavefunction_
private

Extracts information from a wavefunction object, and writes it into a formatted FCHK file.


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