Psi4
Functions
psi::cctransort Namespace Reference

Functions

PsiReturnType cctransort (SharedWavefunction, Options &)
 
void a_spinad (void)
 
void b_spinad (std::shared_ptr< PSIO > psio)
 
void c_sort (int reference)
 
void cache_abcd_rhf (int **cachelist)
 
void cache_iabc_rhf (int **cachelist)
 
void cache_ijab_rhf (int **cachelist)
 
void cache_iajb_rhf (int **cachelist)
 
void cache_ijka_rhf (int **cachelist)
 
void cache_ijkl_rhf (int **cachelist)
 
void cache_abcd_uhf (int **cachelist)
 
void cache_iabc_uhf (int **cachelist)
 
void cache_ijab_uhf (int **cachelist)
 
void cache_iajb_uhf (int **cachelist)
 
void cache_ijka_uhf (int **cachelist)
 
void cache_ijkl_uhf (int **cachelist)
 
int ** cacheprep_uhf (int level, int *cachefiles)
 
int ** cacheprep_rhf (int level, int *cachefiles)
 
void cachedone_uhf (int **cachelist)
 
void cachedone_rhf (int **cachelist)
 
void memcheck (int reference)
 
vector< int > pitzer2qt (vector< Dimension > &spaces)
 
void sort_tei_rhf (std::shared_ptr< PSIO > psio, int print)
 
void sort_tei_uhf (std::shared_ptr< PSIO > psio, int print)
 
void d_sort (int reference)
 
void e_sort (int reference)
 
void f_sort (int reference)
 
void d_spinad ()
 
void e_spinad ()
 
void fock_rhf (std::shared_ptr< Wavefunction > ref, Dimension &occpi, Dimension &openpi, Dimension &virpi, Dimension &frzcpi, int print)
 
void fock_uhf (std::shared_ptr< Wavefunction > ref, Dimension &aoccpi, Dimension &boccpi, Dimension &avirpi, Dimension &bvirpi, Dimension &frzcpi, int print)
 
double scf_check (int reference, Dimension &openpi)
 
void denom_rhf (Dimension &openpi)
 
void denom_uhf ()
 
std::vector< int > pitzer2qt (std::vector< Dimension > &spaces)
 

Function Documentation

void psi::cctransort::a_spinad ( void  )
void psi::cctransort::b_spinad ( std::shared_ptr< PSIO >  psio)
void psi::cctransort::c_sort ( int  reference)

UHF

RHF/ROHF

void psi::cctransort::cache_abcd_rhf ( int **  cachelist)
void psi::cctransort::cache_abcd_uhf ( int **  cachelist)
void psi::cctransort::cache_iabc_rhf ( int **  cachelist)
void psi::cctransort::cache_iabc_uhf ( int **  cachelist)
void psi::cctransort::cache_iajb_rhf ( int **  cachelist)
void psi::cctransort::cache_iajb_uhf ( int **  cachelist)
void psi::cctransort::cache_ijab_rhf ( int **  cachelist)
void psi::cctransort::cache_ijab_uhf ( int **  cachelist)
void psi::cctransort::cache_ijka_rhf ( int **  cachelist)
void psi::cctransort::cache_ijka_uhf ( int **  cachelist)
void psi::cctransort::cache_ijkl_rhf ( int **  cachelist)
void psi::cctransort::cache_ijkl_uhf ( int **  cachelist)
void psi::cctransort::cachedone_rhf ( int **  cachelist)
void psi::cctransort::cachedone_uhf ( int **  cachelist)
int ** psi::cctransort::cacheprep_rhf ( int  level,
int *  cachefiles 
)
int ** psi::cctransort::cacheprep_uhf ( int  level,
int *  cachefiles 
)
PsiReturnType psi::cctransort::cctransort ( SharedWavefunction  ref,
Options &  options 
)
void psi::cctransort::d_sort ( int  reference)
void psi::cctransort::d_spinad ( )
void psi::cctransort::denom_rhf ( Dimension &  openpi)
void psi::cctransort::denom_uhf ( )
void psi::cctransort::e_sort ( int  reference)

UHF

RHF/ROHF

UHF

RHF/ROHF

void psi::cctransort::e_spinad ( void  )
void psi::cctransort::f_sort ( int  reference)
void psi::cctransort::fock_rhf ( std::shared_ptr< Wavefunction >  ref,
Dimension &  occpi,
Dimension &  openpi,
Dimension &  virpi,
Dimension &  frzcpi,
int  print 
)
void psi::cctransort::fock_uhf ( std::shared_ptr< Wavefunction >  ref,
Dimension &  aoccpi,
Dimension &  boccpi,
Dimension &  avirpi,
Dimension &  bvirpi,
Dimension &  frzcpi,
int  print 
)
void psi::cctransort::memcheck ( int  reference)
std::vector<int> psi::cctransort::pitzer2qt ( std::vector< Dimension > &  spaces)
vector<int> psi::cctransort::pitzer2qt ( vector< Dimension > &  spaces)
double psi::cctransort::scf_check ( int  reference,
Dimension &  openpi 
)
void psi::cctransort::sort_tei_rhf ( std::shared_ptr< PSIO >  psio,
int  print 
)
void psi::cctransort::sort_tei_uhf ( std::shared_ptr< PSIO >  psio,
int  print 
)