Psi4
Public Member Functions | Protected Attributes | Private Member Functions | Private Attributes | List of all members
psi::sapt::SAPTDIIS Class Reference

#include <sapt2p.h>

Public Member Functions

 SAPTDIIS (int, const char *, const char *, size_t, int, std::shared_ptr< PSIO >)
 
 ~SAPTDIIS ()
 
void store_vectors ()
 
void get_new_vector ()
 

Protected Attributes

std::shared_ptr< PSIOpsio_
 

Private Member Functions

char * get_err_label (int)
 
char * get_vec_label (int)
 

Private Attributes

int filenum_
 
const char * vec_label_
 
const char * err_label_
 
int max_diis_vecs_
 
int diis_file_
 
size_t vec_length_
 
int curr_vec_
 
int num_vecs_
 

Detailed Description

SAPTDIIS is a legacy helper for CCD

Constructor & Destructor Documentation

psi::sapt::SAPTDIIS::SAPTDIIS ( int  ampfile,
const char *  amplabel,
const char *  errlabel,
size_t  length,
int  maxvec,
std::shared_ptr< PSIO psio 
)
psi::sapt::SAPTDIIS::~SAPTDIIS ( )

Member Function Documentation

char * psi::sapt::SAPTDIIS::get_err_label ( int  num)
private
void psi::sapt::SAPTDIIS::get_new_vector ( )
char * psi::sapt::SAPTDIIS::get_vec_label ( int  num)
private
void psi::sapt::SAPTDIIS::store_vectors ( )

Member Data Documentation

int psi::sapt::SAPTDIIS::curr_vec_
private
int psi::sapt::SAPTDIIS::diis_file_
private
const char* psi::sapt::SAPTDIIS::err_label_
private
int psi::sapt::SAPTDIIS::filenum_
private
int psi::sapt::SAPTDIIS::max_diis_vecs_
private
int psi::sapt::SAPTDIIS::num_vecs_
private
std::shared_ptr<PSIO> psi::sapt::SAPTDIIS::psio_
protected
const char* psi::sapt::SAPTDIIS::vec_label_
private
size_t psi::sapt::SAPTDIIS::vec_length_
private

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