occ
Loading...
Searching...
No Matches
occ::io::FchkWriter Class Reference

#include <fchkwriter.h>

Public Types

enum  FchkType {
  SP , FOPT , POPT , FTS ,
  PTS , FSADDLE , PSADDLE , FORCE ,
  FREQ , SCAN , GUESS_ONLY , LST ,
  STABILITY , REARCHIVE_MS_RESTART , MIXED
}

Public Member Functions

 FchkWriter (const std::string &filename)
 FchkWriter (std::ostream &)
void set_title (const std::string &title)
void set_fchk_type (FchkType t)
void set_method (const std::string &method)
void set_basis_name (const std::string &basis)
void set_basis (const occ::gto::AOBasis &)
template<typename T>
void set_scalar (const std::string &key, const T &value)
template<typename T>
void set_vector (const std::string &key, const Eigen::DenseBase< T > &mat)
template<typename InputType, typename CastType = InputType>
void set_vector (const std::string &key, const std::vector< InputType > &vec)
void write ()

Member Enumeration Documentation

◆ FchkType

enum occ::io::FchkWriter::FchkType
Enumerator
SP 
FOPT 
POPT 
FTS 
PTS 
FSADDLE 
PSADDLE 
FORCE 
FREQ 
SCAN 
GUESS_ONLY 
LST 
STABILITY 
REARCHIVE_MS_RESTART 
MIXED 

Constructor & Destructor Documentation

◆ FchkWriter() [1/2]

occ::io::FchkWriter::FchkWriter ( const std::string & filename)

◆ FchkWriter() [2/2]

occ::io::FchkWriter::FchkWriter ( std::ostream & )

Member Function Documentation

◆ set_basis()

void occ::io::FchkWriter::set_basis ( const occ::gto::AOBasis & )

◆ set_basis_name()

void occ::io::FchkWriter::set_basis_name ( const std::string & basis)
inline

◆ set_fchk_type()

void occ::io::FchkWriter::set_fchk_type ( FchkType t)
inline

◆ set_method()

void occ::io::FchkWriter::set_method ( const std::string & method)
inline

◆ set_scalar()

template<typename T>
void occ::io::FchkWriter::set_scalar ( const std::string & key,
const T & value )
inline

◆ set_title()

void occ::io::FchkWriter::set_title ( const std::string & title)
inline

◆ set_vector() [1/2]

template<typename T>
void occ::io::FchkWriter::set_vector ( const std::string & key,
const Eigen::DenseBase< T > & mat )
inline

◆ set_vector() [2/2]

template<typename InputType, typename CastType = InputType>
void occ::io::FchkWriter::set_vector ( const std::string & key,
const std::vector< InputType > & vec )
inline

◆ write()

void occ::io::FchkWriter::write ( )
The documentation for this class was generated from the following file: