Psi4
Classes | Functions | Variables
psi::cctriples Namespace Reference

Classes

struct  thread_data
 
struct  MOInfo
 
struct  Params
 

Functions

PsiReturnType cctriples (SharedWavefunction, Options &)
 
PsiReturnType cctriples (std::shared_ptr< Wavefunction > reference_wavefunction, Options &options)
 
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 count_ijk (void)
 
void * EaT_RHF_thread (void *thread_data)
 
double EaT_RHF (void)
 
double ET_AAA (void)
 
double ET_AAB (void)
 
double ET_ABB (void)
 
double ET_BBB (void)
 
void * ET_RHF_thread (void *thread_data)
 
double ET_RHF (void)
 
double ET_UHF_AAA (void)
 
double ET_UHF_AAB (void)
 
double ET_UHF_ABB (void)
 
double ET_UHF_BBB (void)
 
void get_moinfo (std::shared_ptr< Wavefunction > wfn, Options &options)
 
void cleanup (void)
 
void T3_grad_RHF (void)
 
void T3_UHF_AAA (double ***W, double ***V, int disc, int nirreps, int I, int Gi, int J, int Gj, int K, int Gk, 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 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)
 
double T3_grad_UHF_AAA (void)
 
void T3_UHF_AAB (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 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)
 
double T3_grad_UHF_AAB (void)
 
double T3_grad_UHF_BBA (void)
 
double T3_grad_UHF_BBB (void)
 
void test_abc_loops_AAA ()
 
void test_abc_loops_BBB ()
 
void test_abc_loops_AAB ()
 
void test_abc_loops_BBA ()
 
void transpose_integrals ()
 
void init_io ()
 
void title (void)
 
void exit_io (void)
 
void setup (void)
 

Variables

pthread_mutex_t mut_at = PTHREAD_MUTEX_INITIALIZER
 
pthread_mutex_t mut = PTHREAD_MUTEX_INITIALIZER
 
EXTERN struct MOInfo moinfo
 
EXTERN struct Params params
 

Function Documentation

void psi::cctriples::cache_abcd_rhf ( int **  cachelist)
void psi::cctriples::cache_abcd_uhf ( int **  cachelist)
void psi::cctriples::cache_iabc_rhf ( int **  cachelist)
void psi::cctriples::cache_iabc_uhf ( int **  cachelist)
void psi::cctriples::cache_iajb_rhf ( int **  cachelist)
void psi::cctriples::cache_iajb_uhf ( int **  cachelist)
void psi::cctriples::cache_ijab_rhf ( int **  cachelist)
void psi::cctriples::cache_ijab_uhf ( int **  cachelist)
void psi::cctriples::cache_ijka_rhf ( int **  cachelist)
void psi::cctriples::cache_ijka_uhf ( int **  cachelist)
void psi::cctriples::cache_ijkl_rhf ( int **  cachelist)
void psi::cctriples::cache_ijkl_uhf ( int **  cachelist)
void psi::cctriples::cachedone_rhf ( int **  cachelist)
void psi::cctriples::cachedone_uhf ( int **  cachelist)
int ** psi::cctriples::cacheprep_rhf ( int  level,
int *  cachefiles 
)
int ** psi::cctriples::cacheprep_uhf ( int  level,
int *  cachefiles 
)
PsiReturnType psi::cctriples::cctriples ( std::shared_ptr< Wavefunction >  reference_wavefunction,
Options &  options 
)

RHF

ROHF — don't use this right now!

UHF

RHF

ROHF — don't use this right now!

UHF

PsiReturnType psi::cctriples::cctriples ( SharedWavefunction  ,
Options  
)
void psi::cctriples::cleanup ( void  )
void psi::cctriples::count_ijk ( void  )

RHF

UHF

AAA

BBB

AAB

ABB

double psi::cctriples::EaT_RHF ( void  )
void * psi::cctriples::EaT_RHF_thread ( void *  thread_data)
double psi::cctriples::ET_AAA ( void  )

<ov||vv> –> connected triples

<oo||ov> –> connected triples

disconnected triples

double psi::cctriples::ET_AAB ( void  )

<ov||vv> –> connected triples

<oo||ov> –> connected triples

disconnected triples

double psi::cctriples::ET_ABB ( void  )

<ov||vv> –> connected triples

<oo||ov> –> connected triples

disconnected triples

double psi::cctriples::ET_BBB ( void  )

<ov||vv> –> connected triples

<oo||vv> –> connected triples

disconnected triples

double psi::cctriples::ET_RHF ( void  )
void * psi::cctriples::ET_RHF_thread ( void *  thread_data)
double psi::cctriples::ET_UHF_AAA ( void  )
double psi::cctriples::ET_UHF_AAB ( void  )
double psi::cctriples::ET_UHF_ABB ( void  )
double psi::cctriples::ET_UHF_BBB ( void  )
void psi::cctriples::exit_io ( void  )
void psi::cctriples::get_moinfo ( std::shared_ptr< Wavefunction >  wfn,
Options &  options 
)

UHF

RHF or ROHF

void psi::cctriples::init_io ( void  )
void psi::cctriples::setup ( void  )
void psi::cctriples::T3_grad_RHF ( void  )
double psi::cctriples::T3_grad_UHF_AAA ( void  )

T3 –> DIJ

T3 –> DIJ complete

double psi::cctriples::T3_grad_UHF_AAB ( void  )
double psi::cctriples::T3_grad_UHF_BBA ( void  )
double psi::cctriples::T3_grad_UHF_BBB ( void  )

This can be simplified

void psi::cctriples::T3_UHF_AAA ( double ***  W,
double ***  V,
int  disc,
int  nirreps,
int  I,
int  Gi,
int  J,
int  Gj,
int  K,
int  Gk,
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_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 ( 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::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::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 ( )
void psi::cctriples::title ( void  )
void psi::cctriples::transpose_integrals ( )

Variable Documentation

EXTERN struct MOInfo psi::cctriples::moinfo
pthread_mutex_t psi::cctriples::mut = PTHREAD_MUTEX_INITIALIZER
pthread_mutex_t psi::cctriples::mut_at = PTHREAD_MUTEX_INITIALIZER
EXTERN struct Params psi::cctriples::params