Psi4
Classes | Namespaces | Macros | Functions

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

#include "psi4/libpsio/psio.h"

Go to the source code of this file.

Classes

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

Namespaces

 psi
 Rotate a set of vectors around an arbitrary axis Vectors are rows of input matrix.
 

Macros

#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"
 

Functions

void psi::stringset_init (StringSet *sset, int size, int nelec, int ndrc, short int *drc_occ)
 
void psi::stringset_delete (StringSet *sset)
 
void psi::stringset_add (StringSet *sset, 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 **stringset)
 
void psi::stringset_reindex (StringSet *sset, 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 **slaterdetset)
 
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 **sdvector)
 
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"