Psi4
Classes | Namespaces | Typedefs | Functions
sortintegrals.cc File Reference
#include "psi4/psi4-dec.h"
#include "psi4/psifiles.h"
#include "psi4/libiwl/iwl.h"
#include "psi4/libpsio/psio.hpp"
#include "psi4/libqt/qt.h"
#include "ccsd.h"
#include "blas.h"

Classes

struct  psi::fnocc::integral
 

Namespaces

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

Typedefs

typedef long int psi::fnocc::ULI
 

Functions

void psi::fnocc::SortAllIntegrals (iwlbuf *Buf, int nfzc, int nfzv, int norbs, int ndoccact, int nvirt, Options &options)
 
void psi::fnocc::klcd_terms_incore (double val, ULI pq, ULI rs, ULI p, ULI q, ULI r, ULI s, ULI o, ULI v, double *klcd)
 
void psi::fnocc::ijkl_terms (double val, ULI pq, ULI rs, ULI p, ULI q, ULI r, ULI s, ULI o, ULI &nijkl, struct integral *ijkl)
 
void psi::fnocc::ijak_terms (double val, ULI p, ULI q, ULI r, ULI s, ULI o, ULI v, ULI &nijak, struct integral *ijak)
 
void psi::fnocc::ijak2_terms (double val, ULI p, ULI q, ULI r, ULI s, ULI o, ULI v, ULI &nijak2, struct integral *ijak2)
 
void psi::fnocc::klcd_terms (double val, ULI pq, ULI rs, ULI p, ULI q, ULI r, ULI s, ULI o, ULI v, ULI &nklcd, struct integral *klcd)
 
void psi::fnocc::akjc_terms (double val, ULI p, ULI q, ULI r, ULI s, ULI o, ULI v, ULI &nklcd, struct integral *klcd)
 
void psi::fnocc::abci1_terms (double val, ULI p, ULI q, ULI r, ULI s, ULI o, ULI v, ULI &nabci1, struct integral *abci1)
 
void psi::fnocc::abci3_terms (double val, ULI p, ULI q, ULI r, ULI s, ULI o, ULI v, ULI &nabci3, struct integral *abci3)
 
void psi::fnocc::abci4_terms (double val, ULI p, ULI q, ULI r, ULI s, ULI o, ULI v, ULI &nabci4, struct integral *abci4)
 
void psi::fnocc::abci5_terms (double val, ULI p, ULI q, ULI r, ULI s, ULI o, ULI v, ULI &nabci5, struct integral *abci5)
 
void psi::fnocc::abcd1_terms (double val, ULI pq, ULI rs, ULI p, ULI q, ULI r, ULI s, ULI o, ULI v, ULI &nabcd1, struct integral *abcd1)
 
void psi::fnocc::abcd2_terms (double val, ULI pq, ULI rs, ULI p, ULI q, ULI r, ULI s, ULI o, ULI v, ULI &nabcd2, struct integral *abcd2)
 
void psi::fnocc::abcd1_terms_new (double val, ULI pq, ULI rs, ULI p, ULI q, ULI r, ULI s, ULI o, ULI v, ULI *nabcd1, ULI *totalnabcd1, struct integral **abcd1, ULI binsize, ULI bucketsize, psio_address *addr, ULI nfiles)
 
void psi::fnocc::abcd2_terms_new (double val, ULI pq, ULI rs, ULI p, ULI q, ULI r, ULI s, ULI o, ULI v, ULI *nabcd2, ULI *totalnabcd2, struct integral **abcd2, ULI binsize, ULI bucketsize, psio_address *addr, ULI nfiles)
 
void psi::fnocc::abci1_terms_new (double val, ULI p, ULI q, ULI r, ULI s, ULI o, ULI v, ULI *nabci1, ULI *totalnabci1, struct integral **abci1, ULI binsize, ULI bucketsize, psio_address *addr, ULI filestart, ULI nfiles)
 
void psi::fnocc::abci3_terms_new (double val, ULI p, ULI q, ULI r, ULI s, ULI o, ULI v, ULI *nabci3, ULI *totalnabci3, struct integral **abci3, ULI binsize, ULI bucketsize, psio_address *addr, ULI filestart, ULI nfiles)
 
void psi::fnocc::abci5_terms_new (double val, ULI p, ULI q, ULI r, ULI s, ULI o, ULI v, ULI *nabci5, ULI *totalnabci5, struct integral **abci5, ULI binsize, ULI bucketsize, psio_address *addr, ULI filestart, ULI nfiles)
 
void psi::fnocc::abcd3_terms (double val, ULI pq, ULI rs, ULI p, ULI q, ULI r, ULI s, ULI o, ULI v, ULI &nabcd1, struct integral *abcd1)
 
void psi::fnocc::SortBlock (ULI nelem, ULI blockdim, struct integral *buffer, double *tmp, ULI PSIFILE, const char *string, ULI maxdim)
 
void psi::fnocc::SortBlockNew (ULI nelem, ULI blockdim, struct integral *buffer, double *tmp, ULI PSIFILE, const char *string, ULI maxdim)
 
void psi::fnocc::SortBlockNewNew (ULI *nelem, ULI blockdim, struct integral *buffer, double *tmp, ULI PSIFILE, const char *string, ULI maxdim, ULI filestart, ULI nfiles)
 
void psi::fnocc::SortIntegrals (int nfzc, int nfzv, int norbs, int ndoccact, int nvirt, Options &options)
 
void psi::fnocc::Sort_OV3_LowMemory (long int memory, long int o, long int v)
 
void psi::fnocc::SortOVOV (struct iwlbuf *Buf, int nfzc, int nfzv, int norbs, int ndoccact, int nvirt)