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Header file for SlaterDetSetsEdward Valeev, June 2002. More...

#include "psi4/libpsio/psio.h"

Go to the source code of this file.


struct  psi::String
struct  psi::StringSet
struct  psi::SlaterDet
struct  psi::_SlaterDetSet
struct  psi::SlaterDetVector


 This is all defined in initialize.


#define STRINGSET_KEY_SIZE   "StringSet Size"
#define STRINGSET_KEY_NELEC   "StringSet Num. of Electrons"
#define STRINGSET_KEY_NDRC   "StringSet Num. of Dropped DOCCs"
#define STRINGSET_KEY_DRC_OCC   "StringSet Dropped Core Occs"
#define STRINGSET_KEY_STRINGS   "StringSet Strings"
#define SDSET_KEY_SIZE   "SlaterDetSet Size"
#define SDSET_KEY_DETERMINANTS   "SlaterDetSet Determinants"
#define SDSET_KEY_ALPHASTRINGS   "Alpha Strings"
#define SDSET_KEY_BETASTRINGS   "Beta Strings"
#define SDVECTOR_KEY_VECTOR   "Vector"


void psi::stringset_init (StringSet *stringset, int size, int nelec, int ndrc, short int *frozen_occ)
void psi::stringset_delete (StringSet *stringset)
void psi::stringset_add (StringSet *stringset, int index, unsigned char *Occ)
void psi::stringset_write (ULI unit, const char *prefix, StringSet *sset)
void psi::stringset_read (ULI unit, const char *prefix, StringSet **sset)
void psi::stringset_reindex (StringSet *stringset, short int *mo_map)
void psi::slaterdetset_init (SlaterDetSet *sdset, int size, StringSet *alphastrings, StringSet *betastrings)
void psi::slaterdetset_delete (SlaterDetSet *sdset)
void psi::slaterdetset_delete_full (SlaterDetSet *sdset)
void psi::slaterdetset_add (SlaterDetSet *sdset, int index, int alphastring, int betastring)
void psi::slaterdetset_write (ULI unit, const char *prefix, SlaterDetSet *sdset)
void psi::slaterdetset_read (ULI unit, const char *prefix, SlaterDetSet **sdset)
void psi::slaterdetvector_init (SlaterDetVector *sdvector, SlaterDetSet *sdset)
void psi::slaterdetvector_delete (SlaterDetVector *sdvector)
void psi::slaterdetvector_delete_full (SlaterDetVector *sdvector)
void psi::slaterdetvector_set (SlaterDetVector *sdvector, double *coeffs)
void psi::slaterdetvector_write (ULI unit, const char *prefix, SlaterDetVector *vector)
void psi::slaterdetset_write_vect (ULI unit, const char *prefix, double *coeffs, int size, int vectnum)
void psi::slaterdetvector_read (ULI unit, const char *prefix, SlaterDetVector **vector)
void psi::slaterdetset_read_vect (ULI unit, const char *prefix, double *coeffs, int size, int vectnum)

Detailed Description

Header file for SlaterDetSets

Edward Valeev, June 2002.

Macro Definition Documentation

#define SDSET_KEY_ALPHASTRINGS   "Alpha Strings"
#define SDSET_KEY_BETASTRINGS   "Beta Strings"
#define SDSET_KEY_DETERMINANTS   "SlaterDetSet Determinants"
#define SDSET_KEY_SIZE   "SlaterDetSet Size"
#define SDVECTOR_KEY_VECTOR   "Vector"
#define STRINGSET_KEY_DRC_OCC   "StringSet Dropped Core Occs"
#define STRINGSET_KEY_NDRC   "StringSet Num. of Dropped DOCCs"
#define STRINGSET_KEY_NELEC   "StringSet Num. of Electrons"
#define STRINGSET_KEY_SIZE   "StringSet Size"
#define STRINGSET_KEY_STRINGS   "StringSet Strings"