Psi4
psi::DPD Member List

This is the complete list of members for psi::DPD, including all inherited members.

buf4_axpbycz(dpdbuf4 *FileA, dpdbuf4 *FileB, dpdbuf4 *FileC, double a, double b, double c)psi::DPD
buf4_axpy(dpdbuf4 *BufX, dpdbuf4 *BufY, double alpha)psi::DPD
buf4_close(dpdbuf4 *Buf)psi::DPD
buf4_copy(dpdbuf4 *InBuf, int outfilenum, const char *label)psi::DPD
buf4_dirprd(dpdbuf4 *BufA, dpdbuf4 *BufB)psi::DPD
buf4_dot(dpdbuf4 *BufA, dpdbuf4 *BufB)psi::DPD
buf4_dot_self(dpdbuf4 *BufX)psi::DPD
buf4_dump(dpdbuf4 *DPDBuf, struct iwlbuf *IWLBuf, int *prel, int *qrel, int *rrel, int *srel, int bk_pack, int swap23)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)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)psi::DPD
buf4_init(dpdbuf4 *Buf, int inputfile, int irrep, std::string pq, std::string rs, int anti, const char *label)psi::DPD
buf4_mat_irrep_close(dpdbuf4 *Buf, int irrep)psi::DPD
buf4_mat_irrep_close_block(dpdbuf4 *Buf, int irrep, int num_pq)psi::DPD
buf4_mat_irrep_init(dpdbuf4 *Buf, int irrep)psi::DPD
buf4_mat_irrep_init_block(dpdbuf4 *Buf, int irrep, int num_pq)psi::DPD
buf4_mat_irrep_rd(dpdbuf4 *Buf, int irrep)psi::DPD
buf4_mat_irrep_rd_block(dpdbuf4 *Buf, int irrep, int start_pq, int num_pq)psi::DPD
buf4_mat_irrep_row_close(dpdbuf4 *Buf, int irrep)psi::DPD
buf4_mat_irrep_row_init(dpdbuf4 *Buf, int irrep)psi::DPD
buf4_mat_irrep_row_rd(dpdbuf4 *Buf, int irrep, int pq)psi::DPD
buf4_mat_irrep_row_wrt(dpdbuf4 *Buf, int irrep, int pq)psi::DPD
buf4_mat_irrep_row_zero(dpdbuf4 *Buf, int irrep, int row)psi::DPD
buf4_mat_irrep_shift13(dpdbuf4 *Buf, int irrep)psi::DPD
buf4_mat_irrep_shift31(dpdbuf4 *Buf, int irrep)psi::DPD
buf4_mat_irrep_wrt(dpdbuf4 *Buf, int irrep)psi::DPD
buf4_mat_irrep_wrt_block(dpdbuf4 *Buf, int irrep, int start_pq, int num_pq)psi::DPD
buf4_print(dpdbuf4 *Buf, std::string out_fname, int print_data)psi::DPD
buf4_scm(dpdbuf4 *InBuf, double alpha)psi::DPD
buf4_scmcopy(dpdbuf4 *InBuf, int outfilenum, const char *label, double alpha)psi::DPD
buf4_sort(dpdbuf4 *InBuf, int outfilenum, enum indices index, int pqnum, int rsnum, const char *label)psi::DPD
buf4_sort(dpdbuf4 *InBuf, int outfilenum, enum indices index, std::string pq, std::string rs, const char *label)psi::DPD
buf4_sort_axpy(dpdbuf4 *InBuf, int outfilenum, enum indices index, int pqnum, int rsnum, const char *label, double alpha)psi::DPD
buf4_sort_ooc(dpdbuf4 *InBuf, int outfilenum, enum indices index, int pqnum, int rsnum, const char *label)psi::DPD
buf4_symm(dpdbuf4 *Buf)psi::DPD
buf4_symm2(dpdbuf4 *Buf1, dpdbuf4 *Buf2)psi::DPD
buf4_trace(dpdbuf4 *Buf)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 out_fname, int newtrips)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 out_fname, int nthreads, int newtrips)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 out_fname)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 out_fname)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 out_fname)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 out_fname)psi::DPD
contract222(dpdfile2 *X, dpdfile2 *Y, dpdfile2 *Z, int target_X, int target_Y, double alpha, double beta)psi::DPD
contract244(dpdfile2 *X, dpdbuf4 *Y, dpdbuf4 *Z, int sum_X, int sum_Y, int trans_Z, double alpha, double beta)psi::DPD
contract422(dpdbuf4 *X, dpdfile2 *Y, dpdfile2 *Z, int trans_Y, int trans_Z, double alpha, double beta)psi::DPD
contract424(dpdbuf4 *X, dpdfile2 *Y, dpdbuf4 *Z, int sum_X, int sum_Y, int trans_Z, double alpha, double beta)psi::DPD
contract442(dpdbuf4 *X, dpdbuf4 *Y, dpdfile2 *Z, int target_X, int target_Y, double alpha, double beta)psi::DPD
contract444(dpdbuf4 *X, dpdbuf4 *Y, dpdbuf4 *Z, int target_X, int target_Y, double alpha, double beta)psi::DPD
contract444_df(dpdbuf4 *B, dpdbuf4 *tau_in, dpdbuf4 *tau_out, double alpha, double beta)psi::DPD
dot13(dpdfile2 *T, dpdbuf4 *I, dpdfile2 *Z, int transt, int transz, double alpha, double beta)psi::DPD
dot14(dpdfile2 *T, dpdbuf4 *I, dpdfile2 *Z, int transt, int transz, double alpha, double beta)psi::DPD
dot23(dpdfile2 *T, dpdbuf4 *I, dpdfile2 *Z, int transt, int transz, double alpha, double beta)psi::DPD
dot24(dpdfile2 *T, dpdbuf4 *I, dpdfile2 *Z, int transt, int transz, double alpha, double beta)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_block_matrix(size_t n, size_t m)psi::DPD
dpd_error(const char *caller, std::string out_fname)psi::DPD
dpd_file2_cache_last(void)psi::DPD
file2_axpbycz(dpdfile2 *FileA, dpdfile2 *FileB, dpdfile2 *FileC, double a, double b, double c)psi::DPD
file2_axpy(dpdfile2 *FileA, dpdfile2 *FileB, double alpha, int transA)psi::DPD
file2_cache_add(dpdfile2 *File)psi::DPD
file2_cache_close(void)psi::DPD
file2_cache_del(dpdfile2 *File)psi::DPD
file2_cache_dirty(dpdfile2 *File)psi::DPD
file2_cache_init(void)psi::DPD
file2_cache_print(std::string out_fname)psi::DPD
file2_cache_scan(int filenum, int irrep, int pnum, int qnum, const char *label, int dpdnum)psi::DPD
file2_close(dpdfile2 *File)psi::DPD
file2_copy(dpdfile2 *InFile, int outfilenum, const char *label)psi::DPD
file2_dirprd(dpdfile2 *FileA, dpdfile2 *FileB)psi::DPD
file2_dot(dpdfile2 *FileA, dpdfile2 *FileB)psi::DPD
file2_dot_self(dpdfile2 *BufX)psi::DPD
file2_init(dpdfile2 *File, int filenum, int irrep, int pnum, int qnum, const char *label)psi::DPD
file2_mat_close(dpdfile2 *File)psi::DPD
file2_mat_init(dpdfile2 *File)psi::DPD
file2_mat_print(dpdfile2 *File, std::string out_fname)psi::DPD
file2_mat_rd(dpdfile2 *File)psi::DPD
file2_mat_wrt(dpdfile2 *File)psi::DPD
file2_print(dpdfile2 *File, std::string out_fname)psi::DPD
file2_scm(dpdfile2 *InFile, double alpha)psi::DPD
file2_trace(dpdfile2 *InFile)psi::DPD
file4_cache_add(dpdfile4 *File, size_t priority)psi::DPD
file4_cache_close(void)psi::DPD
file4_cache_del(dpdfile4 *File)psi::DPD
file4_cache_del_low(void)psi::DPD
file4_cache_del_lru(void)psi::DPD
file4_cache_dirty(dpdfile4 *File)psi::DPD
file4_cache_find_lru(void)psi::DPD
file4_cache_get_priority(dpdfile4 *File)psi::DPD
file4_cache_init(void)psi::DPD
file4_cache_last(void)psi::DPD
file4_cache_lock(dpdfile4 *File)psi::DPD
file4_cache_print(std::string out_fname)psi::DPD
file4_cache_print_screen(void)psi::DPD
file4_cache_scan(int filenum, int irrep, int pqnum, int rsnum, const char *label, int dpdnum)psi::DPD
file4_cache_unlock(dpdfile4 *File)psi::DPD
file4_close(dpdfile4 *File)psi::DPD
file4_init(dpdfile4 *File, int filenum, int irrep, int pqnum, int rsnum, const char *label)psi::DPD
file4_init_nocache(dpdfile4 *File, int filenum, int irrep, int pqnum, int rsnum, const char *label)psi::DPD
file4_mat_irrep_close(dpdfile4 *File, int irrep)psi::DPD
file4_mat_irrep_init(dpdfile4 *File, int irrep)psi::DPD
file4_mat_irrep_rd(dpdfile4 *File, int irrep)psi::DPD
file4_mat_irrep_rd_block(dpdfile4 *File, int irrep, int start_pq, int num_pq)psi::DPD
file4_mat_irrep_row_close(dpdfile4 *File, int irrep)psi::DPD
file4_mat_irrep_row_init(dpdfile4 *File, int irrep)psi::DPD
file4_mat_irrep_row_rd(dpdfile4 *File, int irrep, int row)psi::DPD
file4_mat_irrep_row_wrt(dpdfile4 *File, int irrep, int row)psi::DPD
file4_mat_irrep_row_zero(dpdfile4 *File, int irrep, int row)psi::DPD
file4_mat_irrep_wrt(dpdfile4 *File, int irrep)psi::DPD
file4_mat_irrep_wrt_block(dpdfile4 *File, int irrep, int start_pq, int num_pq)psi::DPD
file4_print(dpdfile4 *File, std::string out_fname)psi::DPD
free_dpd_block(double **array, size_t n, size_t m)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,...)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)psi::DPD
mat4_irrep_print(double **matrix, dpdparams4 *Params, int irrep, int my_irrep, std::string out_fname)psi::DPD
moSpacespsi::DPD
nirrepspsi::DPD
num_pairspsi::DPD
num_subspacespsi::DPD
numorbspsi::DPD
orbidx2psi::DPD
orboffpsi::DPD
orbs2psi::DPD
orbspipsi::DPD
orbsympsi::DPD
pairidxpsi::DPD
pairnum(std::string)psi::DPD
pairorbpsi::DPD
pairtotpsi::DPD
params2psi::DPD
params4psi::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)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)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)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)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)psi::DPD
trace42_13(dpdbuf4 *A, dpdfile2 *B, int transb, double alpha, double beta)psi::DPD
trans4_close(dpdtrans4 *Trans)psi::DPD
trans4_init(dpdtrans4 *Trans, dpdbuf4 *Buf)psi::DPD
trans4_mat_irrep_close(dpdtrans4 *Trans, int irrep)psi::DPD
trans4_mat_irrep_init(dpdtrans4 *Trans, int irrep)psi::DPD
trans4_mat_irrep_rd(dpdtrans4 *Trans, int irrep)psi::DPD
trans4_mat_irrep_shift13(dpdtrans4 *Trans, int irrep)psi::DPD
trans4_mat_irrep_shift31(dpdtrans4 *Trans, int irrep)psi::DPD
trans4_mat_irrep_wrt(dpdtrans4 *Trans, int irrep)psi::DPD
~DPD()psi::DPD