Psi4
Namespaces | Functions
cctriples/triples.cc File Reference

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#include <cstdio>
#include <cstdlib>
#include <cstring>
#include "psi4/libciomr/libciomr.h"
#include "psi4/libpsio/psio.h"
#include "psi4/libdpd/dpd.h"
#include "psi4/libqt/qt.h"
#include "psi4/psifiles.h"
#include "psi4/psi4-dec.h"
#include "Params.h"
#include "MOInfo.h"
#include "globals.h"

Namespaces

 psi
 This is all defined in python.cc initialize.
 
 psi::cctriples
 

Functions

void psi::cctriples::init_io ()
 
void psi::cctriples::title (void)
 
void psi::cctriples::get_moinfo (std::shared_ptr< Wavefunction > wfn, Options &options)
 
void psi::cctriples::exit_io (void)
 
void psi::cctriples::cleanup (void)
 
double psi::cctriples::ET_RHF (void)
 
double psi::cctriples::EaT_RHF (void)
 
double psi::cctriples::ET_AAA (void)
 
double psi::cctriples::ET_AAB (void)
 
double psi::cctriples::ET_ABB (void)
 
double psi::cctriples::ET_BBB (void)
 
double psi::cctriples::ET_UHF_AAA (void)
 
double psi::cctriples::ET_UHF_BBB (void)
 
double psi::cctriples::ET_UHF_AAB (void)
 
double psi::cctriples::ET_UHF_ABB (void)
 
void psi::cctriples::count_ijk (void)
 
void psi::cctriples::setup (void)
 
int ** psi::cctriples::cacheprep_rhf (int level, int *cachefiles)
 
int ** psi::cctriples::cacheprep_uhf (int level, int *cachefiles)
 
void psi::cctriples::cachedone_uhf (int **cachelist)
 
void psi::cctriples::cachedone_rhf (int **cachelist)
 
void psi::cctriples::T3_grad_RHF (void)
 
double psi::cctriples::T3_grad_UHF_AAA (void)
 
double psi::cctriples::T3_grad_UHF_BBB (void)
 
double psi::cctriples::T3_grad_UHF_AAB (void)
 
double psi::cctriples::T3_grad_UHF_BBA (void)
 
void psi::cctriples::T3_UHF_AAA_abc (double ***W, double ***V, int disc, int nirreps, int A, int Ga, int B, int Gb, int C, int Gc, dpdbuf4 *C2, dpdbuf4 *F, dpdbuf4 *E, dpdfile2 *C1, dpdbuf4 *D, dpdfile2 *fIA, dpdfile2 *fIJ, dpdfile2 *fAB, int *occpi, int *occ_off, int *virtpi, int *vir_off, double omega)
 
void psi::cctriples::T3_UHF_AAB_abc (double ***W, double ***V, int disc, int nirreps, int I, int Gi, int J, int Gj, int K, int Gk, dpdbuf4 *T2AA, dpdbuf4 *T2AB, dpdbuf4 *T2BA, dpdbuf4 *FAA, dpdbuf4 *FAB, dpdbuf4 *FBA, dpdbuf4 *EAA, dpdbuf4 *EAB, dpdbuf4 *EBA, dpdfile2 *T1A, dpdfile2 *T1B, dpdbuf4 *DAA, dpdbuf4 *DAB, dpdfile2 *fIA, dpdfile2 *fia, dpdfile2 *fIJ, dpdfile2 *fij, dpdfile2 *fAB, dpdfile2 *fab, int *aoccpi, int *aocc_off, int *boccpi, int *bocc_off, int *avirtpi, int *avir_off, int *bvirtpi, int *bvir_off, double omega)
 
void psi::cctriples::transpose_integrals ()
 
void psi::cctriples::test_abc_loops_AAA ()
 
void psi::cctriples::test_abc_loops_AAB ()
 
void psi::cctriples::test_abc_loops_BBA ()
 
void psi::cctriples::test_abc_loops_BBB ()
 
PsiReturnType psi::cctriples::cctriples (std::shared_ptr< Wavefunction > reference_wavefunction, Options &options)
 

Detailed Description

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