Psi4
Public Member Functions | Public Attributes | List of all members
psi::DPD Class Reference

#include <dpd.h>

Public Member Functions

 DPD (int dpd_num, int nirreps, long int memory, int cachetype, int *cachefiles, int **cachelist, dpd_file4_cache_entry *priority, int num_subspaces, std::vector< int * > &spaceArrays)
 
 DPD (int dpd_num, int nirreps, long int memory, int cachetype, int *cachefiles, int **cachelist, dpd_file4_cache_entry *priority, int num_subspaces, std::vector< DPDMOSpace > &moSpaces)
 
 DPD ()
 
 ~DPD ()
 
int init (int dpd_num, int nirreps, long int memory, int cachetype, int *cachefiles, int **cachelist, dpd_file4_cache_entry *priority, int num_subspaces,...)
 
int init (int dpd_num, int nirreps, long int memory, int cachetype, int *cachefiles, int **cachelist, dpd_file4_cache_entry *priority, int num_subspaces, std::vector< int * > &spaceArrays)
 
void dpd_error (const char *caller, std::string OutFileRMR)
 
double ** dpd_block_matrix (size_t n, size_t m)
 
void free_dpd_block (double **array, size_t n, size_t m)
 
int contract222 (dpdfile2 *X, dpdfile2 *Y, dpdfile2 *Z, int target_X, int target_Y, double alpha, double beta)
 
int contract442 (dpdbuf4 *X, dpdbuf4 *Y, dpdfile2 *Z, int target_X, int target_Y, double alpha, double beta)
 
int contract422 (dpdbuf4 *X, dpdfile2 *Y, dpdfile2 *Z, int trans_Y, int trans_Z, double alpha, double beta)
 
int contract244 (dpdfile2 *X, dpdbuf4 *Y, dpdbuf4 *Z, int sum_X, int sum_Y, int trans_Z, double alpha, double beta)
 
int contract424 (dpdbuf4 *X, dpdfile2 *Y, dpdbuf4 *Z, int sum_X, int sum_Y, int trans_Z, double alpha, double beta)
 
int contract444 (dpdbuf4 *X, dpdbuf4 *Y, dpdbuf4 *Z, int target_X, int target_Y, double alpha, double beta)
 
int contract444_df (dpdbuf4 *B, dpdbuf4 *tau_in, dpdbuf4 *tau_out, double alpha, double beta)
 
int dot23 (dpdfile2 *T, dpdbuf4 *I, dpdfile2 *Z, int transt, int transz, double alpha, double beta)
 
int dot24 (dpdfile2 *T, dpdbuf4 *I, dpdfile2 *Z, int transt, int transz, double alpha, double beta)
 
int dot13 (dpdfile2 *T, dpdbuf4 *I, dpdfile2 *Z, int transt, int transz, double alpha, double beta)
 
int dot14 (dpdfile2 *T, dpdbuf4 *I, dpdfile2 *Z, int transt, int transz, double alpha, double beta)
 
int trace42_13 (dpdbuf4 *A, dpdfile2 *B, int transb, double alpha, double beta)
 
int file2_init (dpdfile2 *File, int filenum, int irrep, int pnum, int qnum, const char *label)
 
int file2_close (dpdfile2 *File)
 
int file2_mat_init (dpdfile2 *File)
 
int file2_mat_close (dpdfile2 *File)
 
int file2_mat_rd (dpdfile2 *File)
 
int file2_mat_wrt (dpdfile2 *File)
 
int file2_print (dpdfile2 *File, std::string OutFileRMR)
 
int file2_mat_print (dpdfile2 *File, std::string OutFileRMR)
 
int file2_copy (dpdfile2 *InFile, int outfilenum, const char *label)
 
int file2_dirprd (dpdfile2 *FileA, dpdfile2 *FileB)
 
double file2_dot (dpdfile2 *FileA, dpdfile2 *FileB)
 
int file2_scm (dpdfile2 *InFile, double alpha)
 
double file2_dot_self (dpdfile2 *BufX)
 
double file2_trace (dpdfile2 *InFile)
 
int file2_axpy (dpdfile2 *FileA, dpdfile2 *FileB, double alpha, int transA)
 
int file2_axpbycz (dpdfile2 *FileA, dpdfile2 *FileB, dpdfile2 *FileC, double a, double b, double c)
 
int file4_init (dpdfile4 *File, int filenum, int irrep, int pqnum, int rsnum, const char *label)
 
int file4_init_nocache (dpdfile4 *File, int filenum, int irrep, int pqnum, int rsnum, const char *label)
 
int file4_close (dpdfile4 *File)
 
int file4_mat_irrep_init (dpdfile4 *File, int irrep)
 
int file4_mat_irrep_close (dpdfile4 *File, int irrep)
 
int file4_mat_irrep_rd (dpdfile4 *File, int irrep)
 
int file4_mat_irrep_wrt (dpdfile4 *File, int irrep)
 
int file4_mat_irrep_row_init (dpdfile4 *File, int irrep)
 
int file4_mat_irrep_row_close (dpdfile4 *File, int irrep)
 
int file4_mat_irrep_row_rd (dpdfile4 *File, int irrep, int row)
 
int file4_mat_irrep_row_wrt (dpdfile4 *File, int irrep, int row)
 
int file4_mat_irrep_row_zero (dpdfile4 *File, int irrep, int row)
 
int file4_print (dpdfile4 *File, std::string OutFileRMR)
 
int file4_mat_irrep_rd_block (dpdfile4 *File, int irrep, int start_pq, int num_pq)
 
int file4_mat_irrep_wrt_block (dpdfile4 *File, int irrep, int start_pq, int num_pq)
 
int buf4_init (dpdbuf4 *Buf, int inputfile, int irrep, int pqnum, int rsnum, int file_pqnum, int file_rsnum, int anti, const char *label)
 
int buf4_init (dpdbuf4 *Buf, int inputfile, int irrep, std::string pq, std::string rs, std::string file_pq, std::string file_rs, int anti, const char *label)
 
int buf4_init (dpdbuf4 *Buf, int inputfile, int irrep, std::string pq, std::string rs, int anti, const char *label)
 
int pairnum (std::string)
 
double buf4_trace (dpdbuf4 *Buf)
 
int buf4_close (dpdbuf4 *Buf)
 
int buf4_mat_irrep_init (dpdbuf4 *Buf, int irrep)
 
int buf4_mat_irrep_close (dpdbuf4 *Buf, int irrep)
 
int buf4_mat_irrep_rd (dpdbuf4 *Buf, int irrep)
 
int buf4_mat_irrep_wrt (dpdbuf4 *Buf, int irrep)
 
int buf4_print (dpdbuf4 *Buf, std::string OutFileRMR, int print_data)
 
int buf4_copy (dpdbuf4 *InBuf, int outfilenum, const char *label)
 
int buf4_sort (dpdbuf4 *InBuf, int outfilenum, enum indices index, int pqnum, int rsnum, const char *label)
 
int buf4_sort (dpdbuf4 *InBuf, int outfilenum, enum indices index, std::string pq, std::string rs, const char *label)
 
int buf4_sort_ooc (dpdbuf4 *InBuf, int outfilenum, enum indices index, int pqnum, int rsnum, const char *label)
 
int buf4_sort_axpy (dpdbuf4 *InBuf, int outfilenum, enum indices index, int pqnum, int rsnum, const char *label, double alpha)
 
int buf4_axpy (dpdbuf4 *BufX, dpdbuf4 *BufY, double alpha)
 
int buf4_axpbycz (dpdbuf4 *FileA, dpdbuf4 *FileB, dpdbuf4 *FileC, double a, double b, double c)
 
int buf4_dirprd (dpdbuf4 *BufA, dpdbuf4 *BufB)
 
double buf4_dot (dpdbuf4 *BufA, dpdbuf4 *BufB)
 
double buf4_dot_self (dpdbuf4 *BufX)
 
int buf4_scm (dpdbuf4 *InBuf, double alpha)
 
int buf4_scmcopy (dpdbuf4 *InBuf, int outfilenum, const char *label, double alpha)
 
int buf4_symm (dpdbuf4 *Buf)
 
int buf4_symm2 (dpdbuf4 *Buf1, dpdbuf4 *Buf2)
 
int buf4_mat_irrep_shift13 (dpdbuf4 *Buf, int irrep)
 
int buf4_mat_irrep_shift31 (dpdbuf4 *Buf, int irrep)
 
int buf4_mat_irrep_row_init (dpdbuf4 *Buf, int irrep)
 
int buf4_mat_irrep_row_close (dpdbuf4 *Buf, int irrep)
 
int buf4_mat_irrep_row_zero (dpdbuf4 *Buf, int irrep, int row)
 
int buf4_mat_irrep_row_rd (dpdbuf4 *Buf, int irrep, int pq)
 
int buf4_mat_irrep_row_wrt (dpdbuf4 *Buf, int irrep, int pq)
 
int buf4_mat_irrep_init_block (dpdbuf4 *Buf, int irrep, int num_pq)
 
int buf4_mat_irrep_close_block (dpdbuf4 *Buf, int irrep, int num_pq)
 
int buf4_mat_irrep_rd_block (dpdbuf4 *Buf, int irrep, int start_pq, int num_pq)
 
int buf4_mat_irrep_wrt_block (dpdbuf4 *Buf, int irrep, int start_pq, int num_pq)
 
int buf4_dump (dpdbuf4 *DPDBuf, struct iwlbuf *IWLBuf, int *prel, int *qrel, int *rrel, int *srel, int bk_pack, int swap23)
 
int trans4_init (dpdtrans4 *Trans, dpdbuf4 *Buf)
 
int trans4_close (dpdtrans4 *Trans)
 
int trans4_mat_irrep_init (dpdtrans4 *Trans, int irrep)
 
int trans4_mat_irrep_close (dpdtrans4 *Trans, int irrep)
 
int trans4_mat_irrep_rd (dpdtrans4 *Trans, int irrep)
 
int trans4_mat_irrep_wrt (dpdtrans4 *Trans, int irrep)
 
int trans4_mat_irrep_shift13 (dpdtrans4 *Trans, int irrep)
 
int trans4_mat_irrep_shift31 (dpdtrans4 *Trans, int irrep)
 
int mat4_irrep_print (double **matrix, dpdparams4 *Params, int irrep, int my_irrep, std::string OutFileRMR)
 
void file2_cache_init (void)
 
void file2_cache_close (void)
 
void file2_cache_print (std::string OutFileRMR)
 
dpd_file2_cache_entryfile2_cache_scan (int filenum, int irrep, int pnum, int qnum, const char *label, int dpdnum)
 
dpd_file2_cache_entrydpd_file2_cache_last (void)
 
int file2_cache_add (dpdfile2 *File)
 
int file2_cache_del (dpdfile2 *File)
 
int file4_cache_del_low (void)
 
void file2_cache_dirty (dpdfile2 *File)
 
void file4_cache_init (void)
 
void file4_cache_close (void)
 
void file4_cache_print (std::string OutFileRMR)
 
void file4_cache_print_screen (void)
 
int file4_cache_get_priority (dpdfile4 *File)
 
dpd_file4_cache_entryfile4_cache_scan (int filenum, int irrep, int pqnum, int rsnum, const char *label, int dpdnum)
 
dpd_file4_cache_entryfile4_cache_last (void)
 
int file4_cache_add (dpdfile4 *File, unsigned int priority)
 
int file4_cache_del (dpdfile4 *File)
 
dpd_file4_cache_entryfile4_cache_find_lru (void)
 
int file4_cache_del_lru (void)
 
void file4_cache_dirty (dpdfile4 *File)
 
void file4_cache_lock (dpdfile4 *File)
 
void file4_cache_unlock (dpdfile4 *File)
 
void sort_3d (double ***Win, double ***Wout, int nirreps, int h, int *rowtot, int **rowidx, int ***roworb, int *asym, int *bsym, int *aoff, int *boff, int *cpi, int *coff, int **rowidx_out, enum pattern index, int sum)
 
void T3_AAA (double ***W1, int nirreps, int I, int Gi, int J, int Gj, int K, int Gk, dpdbuf4 *T2, dpdbuf4 *F, dpdbuf4 *E, dpdfile2 *fIJ, dpdfile2 *fAB, int *occpi, int *occ_off, int *virtpi, int *vir_off, double omega)
 
void T3_AAB (double ***W1, 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 *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_RHF (double ***W1, int nirreps, int I, int Gi, int J, int Gj, int K, int Gk, dpdbuf4 *T2, dpdbuf4 *F, dpdbuf4 *E, dpdfile2 *fIJ, dpdfile2 *fAB, int *occpi, int *occ_off, int *virtpi, int *vir_off, double omega)
 
void T3_RHF_ic (double ***W1, int nirreps, int I, int Gi, int J, int Gj, int K, int Gk, dpdbuf4 *T2, dpdbuf4 *F, dpdbuf4 *E, dpdfile2 *fIJ, dpdfile2 *fAB, int *occpi, int *occ_off, int *virtpi, int *vir_off, double omega)
 
void cc3_sigma_RHF (dpdbuf4 *CIjAb, dpdbuf4 *WAbEi, dpdbuf4 *WMbIj, int do_singles, dpdbuf4 *Dints, dpdfile2 *SIA, int do_doubles, dpdfile2 *FME, dpdbuf4 *WAmEf, dpdbuf4 *WMnIe, dpdbuf4 *SIjAb, int *occpi, int *occ_off, int *virtpi, int *vir_off, double omega, std::string OutFileRMR, int newtrips)
 
void cc3_sigma_RHF_ic (dpdbuf4 *CIjAb, dpdbuf4 *WAbEi, dpdbuf4 *WMbIj, int do_singles, dpdbuf4 *Dints, dpdfile2 *SIA, int do_doubles, dpdfile2 *FME, dpdbuf4 *WAmEf, dpdbuf4 *WMnIe, dpdbuf4 *SIjAb, int *occpi, int *occ_off, int *virtpi, int *vir_off, double omega, std::string OutFileRMR, int nthreads, int newtrips)
 
void cc3_sigma_UHF_AAA (dpdbuf4 *CMNEF, dpdbuf4 *WABEI, dpdbuf4 *WMBIJ, int do_singles, dpdbuf4 *Dints_anti, dpdfile2 *SIA, int do_doubles, dpdfile2 *FME, dpdbuf4 *WMAFE, dpdbuf4 *WMNIE, dpdbuf4 *SIJAB, int *aoccpi, int *aocc_off, int *avirtpi, int *avir_off, double omega, std::string OutFileRMR)
 
void cc3_sigma_UHF_BBB (dpdbuf4 *Cmnef, dpdbuf4 *Wabei, dpdbuf4 *Wmbij, int do_singles, dpdbuf4 *Dijab_anti, dpdfile2 *Sia, int do_doubles, dpdfile2 *Fme, dpdbuf4 *Wmafe, dpdbuf4 *Wmnie, dpdbuf4 *Sijab, int *boccpi, int *bocc_off, int *bvirtpi, int *bvir_off, double omega, std::string OutFileRMR)
 
void cc3_sigma_UHF_AAB (dpdbuf4 *C2AA, dpdbuf4 *C2AB, dpdbuf4 *C2BA, dpdbuf4 *FAA, dpdbuf4 *FAB, dpdbuf4 *FBA, dpdbuf4 *EAA, dpdbuf4 *EAB, dpdbuf4 *EBA, int do_singles, dpdbuf4 *DAA, dpdbuf4 *DAB, dpdfile2 *SIA, dpdfile2 *Sia, int do_doubles, dpdfile2 *FME, dpdfile2 *Fme, dpdbuf4 *WMAFE, dpdbuf4 *WMaFe, dpdbuf4 *WmAfE, dpdbuf4 *WMNIE, dpdbuf4 *WMnIe, dpdbuf4 *WmNiE, dpdbuf4 *SIJAB, dpdbuf4 *SIjAb, int *aoccpi, int *aocc_off, int *boccpi, int *bocc_off, int *avirtpi, int *avir_off, int *bvirtpi, int *bvir_off, double omega, std::string OutFileRMR)
 
void cc3_sigma_UHF_BBA (dpdbuf4 *C2BB, dpdbuf4 *C2AB, dpdbuf4 *C2BA, dpdbuf4 *FBB, dpdbuf4 *FAB, dpdbuf4 *FBA, dpdbuf4 *EBB, dpdbuf4 *EAB, dpdbuf4 *EBA, int do_singles, dpdbuf4 *DBB, dpdbuf4 *DBA, dpdfile2 *SIA, dpdfile2 *Sia, int do_doubles, dpdfile2 *FME, dpdfile2 *Fme, dpdbuf4 *Wmafe, dpdbuf4 *WMaFe, dpdbuf4 *WmAfE, dpdbuf4 *Wmnie, dpdbuf4 *WMnIe, dpdbuf4 *WmNiE, dpdbuf4 *Sijab, dpdbuf4 *SIjAb, int *aoccpi, int *aocc_off, int *boccpi, int *bocc_off, int *avirtpi, int *avir_off, int *bvirtpi, int *bvir_off, double omega, std::string OutFileRMR)
 

Public Attributes

int nirreps
 
int num_subspaces
 
int num_pairs
 
int * numorbs
 
int ** orboff
 
int ** pairtot
 
int ** orbspi
 
int ** orbsym
 
int ** orbidx2
 
int *** pairidx
 
int *** orbs2
 
int **** pairorb
 
dpdparams2 ** params2
 
dpdparams4 ** params4
 
std::vector< DPDMOSpacemoSpaces
 

Constructor & Destructor Documentation

psi::DPD::DPD ( int  dpd_num,
int  nirreps,
long int  memory,
int  cachetype,
int *  cachefiles,
int **  cachelist,
dpd_file4_cache_entry priority,
int  num_subspaces,
std::vector< int * > &  spaceArrays 
)
psi::DPD::DPD ( int  dpd_num,
int  nirreps,
long int  memory,
int  cachetype,
int *  cachefiles,
int **  cachelist,
dpd_file4_cache_entry priority,
int  num_subspaces,
std::vector< DPDMOSpace > &  moSpaces 
)
psi::DPD::DPD ( )
psi::DPD::~DPD ( )

Member Function Documentation

int psi::DPD::buf4_axpbycz ( dpdbuf4 FileA,
dpdbuf4 FileB,
dpdbuf4 FileC,
double  a,
double  b,
double  c 
)
int psi::DPD::buf4_axpy ( dpdbuf4 BufX,
dpdbuf4 BufY,
double  alpha 
)
int psi::DPD::buf4_close ( dpdbuf4 Buf)
int psi::DPD::buf4_copy ( dpdbuf4 InBuf,
int  outfilenum,
const char *  label 
)
int psi::DPD::buf4_dirprd ( dpdbuf4 BufA,
dpdbuf4 BufB 
)
double psi::DPD::buf4_dot ( dpdbuf4 BufA,
dpdbuf4 BufB 
)
double psi::DPD::buf4_dot_self ( dpdbuf4 BufX)
int psi::DPD::buf4_dump ( dpdbuf4 DPDBuf,
struct iwlbuf IWLBuf,
int *  prel,
int *  qrel,
int *  rrel,
int *  srel,
int  bk_pack,
int  swap23 
)
int psi::DPD::buf4_init ( dpdbuf4 Buf,
int  inputfile,
int  irrep,
int  pqnum,
int  rsnum,
int  file_pqnum,
int  file_rsnum,
int  anti,
const char *  label 
)
int psi::DPD::buf4_init ( dpdbuf4 Buf,
int  inputfile,
int  irrep,
std::string  pq,
std::string  rs,
std::string  file_pq,
std::string  file_rs,
int  anti,
const char *  label 
)
int psi::DPD::buf4_init ( dpdbuf4 Buf,
int  inputfile,
int  irrep,
std::string  pq,
std::string  rs,
int  anti,
const char *  label 
)
int psi::DPD::buf4_mat_irrep_close ( dpdbuf4 Buf,
int  irrep 
)
int psi::DPD::buf4_mat_irrep_close_block ( dpdbuf4 Buf,
int  irrep,
int  num_pq 
)
int psi::DPD::buf4_mat_irrep_init ( dpdbuf4 Buf,
int  irrep 
)
int psi::DPD::buf4_mat_irrep_init_block ( dpdbuf4 Buf,
int  irrep,
int  num_pq 
)
int psi::DPD::buf4_mat_irrep_rd ( dpdbuf4 Buf,
int  irrep 
)
int psi::DPD::buf4_mat_irrep_rd_block ( dpdbuf4 Buf,
int  irrep,
int  start_pq,
int  num_pq 
)
int psi::DPD::buf4_mat_irrep_row_close ( dpdbuf4 Buf,
int  irrep 
)
int psi::DPD::buf4_mat_irrep_row_init ( dpdbuf4 Buf,
int  irrep 
)
int psi::DPD::buf4_mat_irrep_row_rd ( dpdbuf4 Buf,
int  irrep,
int  pq 
)
int psi::DPD::buf4_mat_irrep_row_wrt ( dpdbuf4 Buf,
int  irrep,
int  pq 
)
int psi::DPD::buf4_mat_irrep_row_zero ( dpdbuf4 Buf,
int  irrep,
int  row 
)
int psi::DPD::buf4_mat_irrep_shift13 ( dpdbuf4 Buf,
int  irrep 
)
int psi::DPD::buf4_mat_irrep_shift31 ( dpdbuf4 Buf,
int  irrep 
)
int psi::DPD::buf4_mat_irrep_wrt ( dpdbuf4 Buf,
int  irrep 
)
int psi::DPD::buf4_mat_irrep_wrt_block ( dpdbuf4 Buf,
int  irrep,
int  start_pq,
int  num_pq 
)
int psi::DPD::buf4_print ( dpdbuf4 Buf,
std::string  OutFileRMR,
int  print_data 
)
int psi::DPD::buf4_scm ( dpdbuf4 InBuf,
double  alpha 
)

X terms

int psi::DPD::buf4_scmcopy ( dpdbuf4 InBuf,
int  outfilenum,
const char *  label,
double  alpha 
)
int psi::DPD::buf4_sort ( dpdbuf4 InBuf,
int  outfilenum,
enum indices  index,
int  pqnum,
int  rsnum,
const char *  label 
)
int psi::DPD::buf4_sort ( dpdbuf4 InBuf,
int  outfilenum,
enum indices  index,
std::string  pq,
std::string  rs,
const char *  label 
)
int psi::DPD::buf4_sort_axpy ( dpdbuf4 InBuf,
int  outfilenum,
enum indices  index,
int  pqnum,
int  rsnum,
const char *  label,
double  alpha 
)
int psi::DPD::buf4_sort_ooc ( dpdbuf4 InBuf,
int  outfilenum,
enum indices  index,
int  pqnum,
int  rsnum,
const char *  label 
)
int psi::DPD::buf4_symm ( dpdbuf4 Buf)
int psi::DPD::buf4_symm2 ( dpdbuf4 Buf1,
dpdbuf4 Buf2 
)
double psi::DPD::buf4_trace ( dpdbuf4 Buf)
void psi::DPD::cc3_sigma_RHF ( dpdbuf4 CIjAb,
dpdbuf4 WAbEi,
dpdbuf4 WMbIj,
int  do_singles,
dpdbuf4 Dints,
dpdfile2 SIA,
int  do_doubles,
dpdfile2 FME,
dpdbuf4 WAmEf,
dpdbuf4 WMnIe,
dpdbuf4 SIjAb,
int *  occpi,
int *  occ_off,
int *  virtpi,
int *  vir_off,
double  omega,
std::string  OutFileRMR,
int  newtrips 
)
void psi::DPD::cc3_sigma_RHF_ic ( dpdbuf4 CIjAb,
dpdbuf4 WAbEi,
dpdbuf4 WMbIj,
int  do_singles,
dpdbuf4 Dints,
dpdfile2 SIA,
int  do_doubles,
dpdfile2 FME,
dpdbuf4 WAmEf,
dpdbuf4 WMnIe,
dpdbuf4 SIjAb,
int *  occpi,
int *  occ_off,
int *  virtpi,
int *  vir_off,
double  omega,
std::string  OutFileRMR,
int  nthreads,
int  newtrips 
)
void psi::DPD::cc3_sigma_UHF_AAA ( dpdbuf4 CMNEF,
dpdbuf4 WABEI,
dpdbuf4 WMBIJ,
int  do_singles,
dpdbuf4 Dints_anti,
dpdfile2 SIA,
int  do_doubles,
dpdfile2 FME,
dpdbuf4 WMAFE,
dpdbuf4 WMNIE,
dpdbuf4 SIJAB,
int *  aoccpi,
int *  aocc_off,
int *  avirtpi,
int *  avir_off,
double  omega,
std::string  OutFileRMR 
)
void psi::DPD::cc3_sigma_UHF_AAB ( dpdbuf4 C2AA,
dpdbuf4 C2AB,
dpdbuf4 C2BA,
dpdbuf4 FAA,
dpdbuf4 FAB,
dpdbuf4 FBA,
dpdbuf4 EAA,
dpdbuf4 EAB,
dpdbuf4 EBA,
int  do_singles,
dpdbuf4 DAA,
dpdbuf4 DAB,
dpdfile2 SIA,
dpdfile2 Sia,
int  do_doubles,
dpdfile2 FME,
dpdfile2 Fme,
dpdbuf4 WMAFE,
dpdbuf4 WMaFe,
dpdbuf4 WmAfE,
dpdbuf4 WMNIE,
dpdbuf4 WMnIe,
dpdbuf4 WmNiE,
dpdbuf4 SIJAB,
dpdbuf4 SIjAb,
int *  aoccpi,
int *  aocc_off,
int *  boccpi,
int *  bocc_off,
int *  avirtpi,
int *  avir_off,
int *  bvirtpi,
int *  bvir_off,
double  omega,
std::string  OutFileRMR 
)
void psi::DPD::cc3_sigma_UHF_BBA ( dpdbuf4 C2BB,
dpdbuf4 C2AB,
dpdbuf4 C2BA,
dpdbuf4 FBB,
dpdbuf4 FAB,
dpdbuf4 FBA,
dpdbuf4 EBB,
dpdbuf4 EAB,
dpdbuf4 EBA,
int  do_singles,
dpdbuf4 DBB,
dpdbuf4 DBA,
dpdfile2 SIA,
dpdfile2 Sia,
int  do_doubles,
dpdfile2 FME,
dpdfile2 Fme,
dpdbuf4 Wmafe,
dpdbuf4 WMaFe,
dpdbuf4 WmAfE,
dpdbuf4 Wmnie,
dpdbuf4 WMnIe,
dpdbuf4 WmNiE,
dpdbuf4 Sijab,
dpdbuf4 SIjAb,
int *  aoccpi,
int *  aocc_off,
int *  boccpi,
int *  bocc_off,
int *  avirtpi,
int *  avir_off,
int *  bvirtpi,
int *  bvir_off,
double  omega,
std::string  OutFileRMR 
)
void psi::DPD::cc3_sigma_UHF_BBB ( dpdbuf4 Cmnef,
dpdbuf4 Wabei,
dpdbuf4 Wmbij,
int  do_singles,
dpdbuf4 Dijab_anti,
dpdfile2 Sia,
int  do_doubles,
dpdfile2 Fme,
dpdbuf4 Wmafe,
dpdbuf4 Wmnie,
dpdbuf4 Sijab,
int *  boccpi,
int *  bocc_off,
int *  bvirtpi,
int *  bvir_off,
double  omega,
std::string  OutFileRMR 
)
int psi::DPD::contract222 ( dpdfile2 X,
dpdfile2 Y,
dpdfile2 Z,
int  target_X,
int  target_Y,
double  alpha,
double  beta 
)
int psi::DPD::contract244 ( dpdfile2 X,
dpdbuf4 Y,
dpdbuf4 Z,
int  sum_X,
int  sum_Y,
int  trans_Z,
double  alpha,
double  beta 
)

Y terms

Z terms

int psi::DPD::contract422 ( dpdbuf4 X,
dpdfile2 Y,
dpdfile2 Z,
int  trans_Y,
int  trans_Z,
double  alpha,
double  beta 
)
int psi::DPD::contract424 ( dpdbuf4 X,
dpdfile2 Y,
dpdbuf4 Z,
int  sum_X,
int  sum_Y,
int  trans_Z,
double  alpha,
double  beta 
)

X terms

Z terms

int psi::DPD::contract442 ( dpdbuf4 X,
dpdbuf4 Y,
dpdfile2 Z,
int  target_X,
int  target_Y,
double  alpha,
double  beta 
)
int psi::DPD::contract444 ( dpdbuf4 X,
dpdbuf4 Y,
dpdbuf4 Z,
int  target_X,
int  target_Y,
double  alpha,
double  beta 
)
int psi::DPD::contract444_df ( dpdbuf4 B,
dpdbuf4 tau_in,
dpdbuf4 tau_out,
double  alpha,
double  beta 
)
int psi::DPD::dot13 ( dpdfile2 T,
dpdbuf4 I,
dpdfile2 Z,
int  transt,
int  transz,
double  alpha,
double  beta 
)
int psi::DPD::dot14 ( dpdfile2 T,
dpdbuf4 I,
dpdfile2 Z,
int  transt,
int  transz,
double  alpha,
double  beta 
)
int psi::DPD::dot23 ( dpdfile2 T,
dpdbuf4 I,
dpdfile2 Z,
int  transt,
int  transz,
double  alpha,
double  beta 
)
int psi::DPD::dot24 ( dpdfile2 T,
dpdbuf4 I,
dpdfile2 Z,
int  transt,
int  transz,
double  alpha,
double  beta 
)
double ** psi::DPD::dpd_block_matrix ( size_t  n,
size_t  m 
)
void psi::DPD::dpd_error ( const char *  caller,
std::string  OutFileRMR 
)
dpd_file2_cache_entry * psi::DPD::dpd_file2_cache_last ( void  )
int psi::DPD::file2_axpbycz ( dpdfile2 FileA,
dpdfile2 FileB,
dpdfile2 FileC,
double  a,
double  b,
double  c 
)
int psi::DPD::file2_axpy ( dpdfile2 FileA,
dpdfile2 FileB,
double  alpha,
int  transA 
)
int psi::DPD::file2_cache_add ( dpdfile2 File)
void psi::DPD::file2_cache_close ( void  )
int psi::DPD::file2_cache_del ( dpdfile2 File)
void psi::DPD::file2_cache_dirty ( dpdfile2 File)
void psi::DPD::file2_cache_init ( void  )
void psi::DPD::file2_cache_print ( std::string  OutFileRMR)
dpd_file2_cache_entry * psi::DPD::file2_cache_scan ( int  filenum,
int  irrep,
int  pnum,
int  qnum,
const char *  label,
int  dpdnum 
)
int psi::DPD::file2_close ( dpdfile2 File)
int psi::DPD::file2_copy ( dpdfile2 InFile,
int  outfilenum,
const char *  label 
)
int psi::DPD::file2_dirprd ( dpdfile2 FileA,
dpdfile2 FileB 
)
double psi::DPD::file2_dot ( dpdfile2 FileA,
dpdfile2 FileB 
)
double psi::DPD::file2_dot_self ( dpdfile2 BufX)
int psi::DPD::file2_init ( dpdfile2 File,
int  filenum,
int  irrep,
int  pnum,
int  qnum,
const char *  label 
)
int psi::DPD::file2_mat_close ( dpdfile2 File)
int psi::DPD::file2_mat_init ( dpdfile2 File)
int psi::DPD::file2_mat_print ( dpdfile2 File,
std::string  OutFileRMR 
)
int psi::DPD::file2_mat_rd ( dpdfile2 File)
int psi::DPD::file2_mat_wrt ( dpdfile2 File)
int psi::DPD::file2_print ( dpdfile2 File,
std::string  OutFileRMR 
)
int psi::DPD::file2_scm ( dpdfile2 InFile,
double  alpha 
)
double psi::DPD::file2_trace ( dpdfile2 InFile)
int psi::DPD::file4_cache_add ( dpdfile4 File,
unsigned int  priority 
)
void psi::DPD::file4_cache_close ( void  )
int psi::DPD::file4_cache_del ( dpdfile4 File)
int psi::DPD::file4_cache_del_low ( void  )
int psi::DPD::file4_cache_del_lru ( void  )
void psi::DPD::file4_cache_dirty ( dpdfile4 File)
dpd_file4_cache_entry * psi::DPD::file4_cache_find_lru ( void  )
int psi::DPD::file4_cache_get_priority ( dpdfile4 File)
void psi::DPD::file4_cache_init ( void  )
dpd_file4_cache_entry * psi::DPD::file4_cache_last ( void  )
void psi::DPD::file4_cache_lock ( dpdfile4 File)
void psi::DPD::file4_cache_print ( std::string  OutFileRMR)
void psi::DPD::file4_cache_print_screen ( void  )
dpd_file4_cache_entry * psi::DPD::file4_cache_scan ( int  filenum,
int  irrep,
int  pqnum,
int  rsnum,
const char *  label,
int  dpdnum 
)
void psi::DPD::file4_cache_unlock ( dpdfile4 File)
int psi::DPD::file4_close ( dpdfile4 File)
int psi::DPD::file4_init ( dpdfile4 File,
int  filenum,
int  irrep,
int  pqnum,
int  rsnum,
const char *  label 
)
int psi::DPD::file4_init_nocache ( dpdfile4 File,
int  filenum,
int  irrep,
int  pqnum,
int  rsnum,
const char *  label 
)

This file4_init() does not add the file4 to the cache

int psi::DPD::file4_mat_irrep_close ( dpdfile4 File,
int  irrep 
)
int psi::DPD::file4_mat_irrep_init ( dpdfile4 File,
int  irrep 
)
int psi::DPD::file4_mat_irrep_rd ( dpdfile4 File,
int  irrep 
)
int psi::DPD::file4_mat_irrep_rd_block ( dpdfile4 File,
int  irrep,
int  start_pq,
int  num_pq 
)
int psi::DPD::file4_mat_irrep_row_close ( dpdfile4 File,
int  irrep 
)
int psi::DPD::file4_mat_irrep_row_init ( dpdfile4 File,
int  irrep 
)
int psi::DPD::file4_mat_irrep_row_rd ( dpdfile4 File,
int  irrep,
int  row 
)
int psi::DPD::file4_mat_irrep_row_wrt ( dpdfile4 File,
int  irrep,
int  row 
)
int psi::DPD::file4_mat_irrep_row_zero ( dpdfile4 File,
int  irrep,
int  row 
)
int psi::DPD::file4_mat_irrep_wrt ( dpdfile4 File,
int  irrep 
)
int psi::DPD::file4_mat_irrep_wrt_block ( dpdfile4 File,
int  irrep,
int  start_pq,
int  num_pq 
)
int psi::DPD::file4_print ( dpdfile4 File,
std::string  OutFileRMR 
)
void psi::DPD::free_dpd_block ( double **  array,
size_t  n,
size_t  m 
)
int psi::DPD::init ( int  dpd_num,
int  nirreps,
long int  memory,
int  cachetype,
int *  cachefiles,
int **  cachelist,
dpd_file4_cache_entry priority,
int  num_subspaces,
  ... 
)
int psi::DPD::init ( int  dpd_num,
int  nirreps,
long int  memory,
int  cachetype,
int *  cachefiles,
int **  cachelist,
dpd_file4_cache_entry priority,
int  num_subspaces,
std::vector< int * > &  spaceArrays 
)
int psi::DPD::mat4_irrep_print ( double **  matrix,
dpdparams4 Params,
int  irrep,
int  my_irrep,
std::string  OutFileRMR 
)
int psi::DPD::pairnum ( std::string  )
void psi::DPD::sort_3d ( double ***  Win,
double ***  Wout,
int  nirreps,
int  h,
int *  rowtot,
int **  rowidx,
int ***  roworb,
int *  asym,
int *  bsym,
int *  aoff,
int *  boff,
int *  cpi,
int *  coff,
int **  rowidx_out,
enum pattern  index,
int  sum 
)
void psi::DPD::T3_AAA ( double ***  W1,
int  nirreps,
int  I,
int  Gi,
int  J,
int  Gj,
int  K,
int  Gk,
dpdbuf4 T2,
dpdbuf4 F,
dpdbuf4 E,
dpdfile2 fIJ,
dpdfile2 fAB,
int *  occpi,
int *  occ_off,
int *  virtpi,
int *  vir_off,
double  omega 
)
void psi::DPD::T3_AAB ( double ***  W1,
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 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::DPD::T3_RHF ( double ***  W1,
int  nirreps,
int  I,
int  Gi,
int  J,
int  Gj,
int  K,
int  Gk,
dpdbuf4 T2,
dpdbuf4 F,
dpdbuf4 E,
dpdfile2 fIJ,
dpdfile2 fAB,
int *  occpi,
int *  occ_off,
int *  virtpi,
int *  vir_off,
double  omega 
)
void psi::DPD::T3_RHF_ic ( double ***  W1,
int  nirreps,
int  I,
int  Gi,
int  J,
int  Gj,
int  K,
int  Gk,
dpdbuf4 T2,
dpdbuf4 F,
dpdbuf4 E,
dpdfile2 fIJ,
dpdfile2 fAB,
int *  occpi,
int *  occ_off,
int *  virtpi,
int *  vir_off,
double  omega 
)
int psi::DPD::trace42_13 ( dpdbuf4 A,
dpdfile2 B,
int  transb,
double  alpha,
double  beta 
)
int psi::DPD::trans4_close ( dpdtrans4 Trans)
int psi::DPD::trans4_init ( dpdtrans4 Trans,
dpdbuf4 Buf 
)
int psi::DPD::trans4_mat_irrep_close ( dpdtrans4 Trans,
int  irrep 
)
int psi::DPD::trans4_mat_irrep_init ( dpdtrans4 Trans,
int  irrep 
)
int psi::DPD::trans4_mat_irrep_rd ( dpdtrans4 Trans,
int  irrep 
)
int psi::DPD::trans4_mat_irrep_shift13 ( dpdtrans4 Trans,
int  irrep 
)
int psi::DPD::trans4_mat_irrep_shift31 ( dpdtrans4 Trans,
int  irrep 
)
int psi::DPD::trans4_mat_irrep_wrt ( dpdtrans4 Trans,
int  irrep 
)

Member Data Documentation

std::vector<DPDMOSpace> psi::DPD::moSpaces
int psi::DPD::nirreps
int psi::DPD::num_pairs
int psi::DPD::num_subspaces
int* psi::DPD::numorbs
int** psi::DPD::orbidx2
int** psi::DPD::orboff
int*** psi::DPD::orbs2
int** psi::DPD::orbspi
int** psi::DPD::orbsym
int*** psi::DPD::pairidx
int**** psi::DPD::pairorb
int** psi::DPD::pairtot
dpdparams2** psi::DPD::params2
dpdparams4** psi::DPD::params4

The documentation for this class was generated from the following files: