Psi4
Namespaces | Macros | Functions

Header file for the Quantum Trio LibraryDavid Sherrill 1994. More...

#include <cstdio>
#include <string>
#include "psi4/psi4-dec.h"

Go to the source code of this file.

Namespaces

 psi
 This is all defined in python.cc initialize.
 

Macros

#define MAX_RAS_SPACES   4
 

Functions

void psi::dx_write (std::shared_ptr< Wavefunction > wfn, Options &options, double **D)
 
void psi::dx_read (double **V_eff, double *phi_ao, double *phi_so, int nao, int nso, double **u)
 
void psi::fill_sym_matrix (double **A, int size)
 
double psi::combinations (int n, int k)
 
double psi::factorial (int n)
 
void psi::schmidt (double **A, int rows, int cols, std::string OutFileRMR)
 
int psi::schmidt_add (double **A, int rows, int cols, double *v)
 
void psi::normalize (double **A, int rows, int cols)
 
double psi::invert_matrix (double **a, double **y, int N, std::string out)
 
void psi::solve_2x2_pep (double **H, double S, double *evals, double **evecs)
 
void psi::reorder_qt (int *docc_in, int *socc_in, int *frozen_docc_in, int *frozen_uocc_in, int *order, int *orbs_per_irrep, int nirreps)
 
void psi::reorder_qt_uhf (int *docc, int *socc, int *frozen_docc, int *frozen_uocc, int *order_alpha, int *order_beta, int *orbspi, int nirreps)
 
int psi::ras_set3 (int nirreps, int nmo, int *orbspi, int *docc, int *socc, int *frdocc, int *fruocc, int *restrdocc, int *restruocc, int **ras_opi, int *core_guess, int *order, int ras_type, bool is_mcscf, Options &options)
 
void psi::newmm_rking (double **A, int transa, double **B, int transb, double **C, int num_rows, int num_links, int num_cols, double alpha, double beta)
 
double psi::dot_block (double **A, double **B, int rows, int cols, double alpha)
 
void psi::dirprd_block (double **A, double **B, int rows, int cols)
 
int psi::pople (double **A, double *x, int dimen, int, double tolerance, std::string out, int print_lvl)
 
int psi::mat_print (double **matrix, int rows, int cols, std::string out)
 
void psi::timer_init (void)
 
void psi::timer_done (void)
 
void psi::timer_on (const char *key)
 
void psi::timer_off (const char *key)
 
void psi::print_block (double *, int, int, FILE *)
 
int psi::david (double **A, int N, int M, double *eps, double **v, double cutoff, int print)
 
int * psi::get_frzcpi ()
 
int * psi::get_frzvpi ()
 
int psi::cc_excited (const char *wfn)
 
int psi::cc_excited (std::string wfn)
 
void psi::free_3d_array (double ***A, int p, int q)
 
double *** psi::init_3d_array (int p, int q, int r)
 
void psi::C_DROT (unsigned long int length, double *x, int inc_x, double *y, int inc_y, double costheta, double sintheta)
 
void psi::C_DSWAP (unsigned long int length, double *x, int inc_x, double *y, int inc_y)
 
void psi::C_DSCAL (unsigned long int length, double alpha, double *vec, int inc)
 
void psi::C_DCOPY (unsigned long int length, double *x, int inc_x, double *y, int inc_y)
 
void psi::C_DAXPY (unsigned long int length, double a, double *x, int inc_x, double *y, int inc_y)
 
double psi::C_DDOT (unsigned long int length, double *x, int inc_x, double *y, int inc_y)
 
double psi::C_DNRM2 (unsigned long int length, double *x, int inc_x)
 
double psi::C_DASUM (unsigned long int length, double *x, int inc_x)
 
unsigned long int psi::C_IDAMAX (unsigned long int length, double *x, int inc_x)
 
void psi::C_DGBMV (char trans, int m, int n, int kl, int ku, double alpha, double *a, int lda, double *x, int incx, double beta, double *y, int incy)
 
void psi::C_DGEMV (char trans, int m, int n, double alpha, double *a, int lda, double *x, int incx, double beta, double *y, int incy)
 
void psi::C_DGER (int m, int n, double alpha, double *x, int incx, double *y, int incy, double *a, int lda)
 
void psi::C_DSBMV (char uplo, int n, int k, double alpha, double *a, int lda, double *x, int incx, double beta, double *y, int incy)
 
void psi::C_DSPMV (char uplo, int n, double alpha, double *ap, double *x, int incx, double beta, double *y, int incy)
 
void psi::C_DSPR (char uplo, int n, double alpha, double *x, int incx, double *ap)
 
void psi::C_DSPR2 (char uplo, int n, double alpha, double *x, int incx, double *y, int incy, double *ap)
 
void psi::C_DSYMV (char uplo, int n, double alpha, double *a, int lda, double *x, int incx, double beta, double *y, int incy)
 
void psi::C_DSYR (char uplo, int n, double alpha, double *x, int incx, double *a, int lda)
 
void psi::C_DSYR2 (char uplo, int n, double alpha, double *x, int incx, double *y, int incy, double *a, int lda)
 
void psi::C_DTBMV (char uplo, char trans, char diag, int n, int k, double *a, int lda, double *x, int incx)
 
void psi::C_DTBSV (char uplo, char trans, char diag, int n, int k, double *a, int lda, double *x, int incx)
 
void psi::C_DTPMV (char uplo, char trans, char diag, int n, double *ap, double *x, int incx)
 
void psi::C_DTPSV (char uplo, char trans, char diag, int n, double *ap, double *x, int incx)
 
void psi::C_DTRMV (char uplo, char trans, char diag, int n, double *a, int lda, double *x, int incx)
 
void psi::C_DTRSM (char side, char uplo, char transa, char diag, int m, int n, double alpha, double *a, int lda, double *b, int ldb)
 
void psi::C_DGEMM (char transa, char transb, int m, int n, int k, double alpha, double *a, int lda, double *b, int ldb, double beta, double *c, int ldc)
 
void psi::C_DSYMM (char side, char uplo, int m, int n, double alpha, double *a, int lda, double *b, int ldb, double beta, double *c, int ldc)
 
void psi::C_DTRMM (char side, char uplo, char transa, char diag, int m, int n, double alpha, double *a, int lda, double *b, int ldb)
 
void psi::C_DSYRK (char uplo, char trans, int n, int k, double alpha, double *a, int lda, double beta, double *c, int ldc)
 
void psi::C_DSYR2K (char uplo, char trans, int n, int k, double alpha, double *a, int lda, double *b, int ldb, double beta, double *c, int ldc)
 
void psi::C_DTRSV (char uplo, char trans, char diag, int n, double *a, int lda, double *x, int incx)
 
int psi::C_DBDSDC (char uplo, char compq, int n, double *d, double *e, double *u, int ldu, double *vt, int ldvt, double *q, int *iq, double *work, int *iwork)
 
int psi::C_DBDSQR (char uplo, int n, int ncvt, int nru, int ncc, double *d, double *e, double *vt, int ldvt, double *u, int ldu, double *c, int ldc, double *work)
 
int psi::C_DDISNA (char job, int m, int n, double *d, double *sep)
 
int psi::C_DGBBRD (char vect, int m, int n, int ncc, int kl, int ku, double *ab, int ldab, double *d, double *e, double *q, int ldq, double *pt, int ldpt, double *c, int ldc, double *work)
 
int psi::C_DGBCON (char norm, int n, int kl, int ku, double *ab, int ldab, int *ipiv, double anorm, double *rcond, double *work, int *iwork)
 
int psi::C_DGBEQU (int m, int n, int kl, int ku, double *ab, int ldab, double *r, double *c, double *rowcnd, double *colcnd, double *amax)
 
int psi::C_DGBRFS (char trans, int n, int kl, int ku, int nrhs, double *ab, int ldab, double *afb, int ldafb, int *ipiv, double *b, int ldb, double *x, int ldx, double *ferr, double *berr, double *work, int *iwork)
 
int psi::C_DGBSV (int n, int kl, int ku, int nrhs, double *ab, int ldab, int *ipiv, double *b, int ldb)
 
int psi::C_DGBSVX (char fact, char trans, int n, int kl, int ku, int nrhs, double *ab, int ldab, double *afb, int ldafb, int *ipiv, char equed, double *r, double *c, double *b, int ldb, double *x, int ldx, double *rcond, double *ferr, double *berr, double *work, int *iwork)
 
int psi::C_DGBTRF (int m, int n, int kl, int ku, double *ab, int ldab, int *ipiv)
 
int psi::C_DGBTRS (char trans, int n, int kl, int ku, int nrhs, double *ab, int ldab, int *ipiv, double *b, int ldb)
 
int psi::C_DGEBAK (char job, char side, int n, int ilo, int ihi, double *scale, int m, double *v, int ldv)
 
int psi::C_DGEBAL (char job, int n, double *a, int lda, int *ilo, int *ihi, double *scale)
 
int psi::C_DGEBRD (int m, int n, double *a, int lda, double *d, double *e, double *tauq, double *taup, double *work, int lwork)
 
int psi::C_DGECON (char norm, int n, double *a, int lda, double anorm, double *rcond, double *work, int *iwork)
 
int psi::C_DGEEQU (int m, int n, double *a, int lda, double *r, double *c, double *rowcnd, double *colcnd, double *amax)
 
int psi::C_DGEES (char jobvs, char sort, int n, double *a, int lda, int *sdim, double *wr, double *wi, double *vs, int ldvs, double *work, int lwork)
 
int psi::C_DGEESX (char jobvs, char sort, char sense, int n, double *a, int lda, int *sdim, double *wr, double *wi, double *vs, int ldvs, double *rconde, double *rcondv, double *work, int lwork, int *iwork, int liwork)
 
int psi::C_DGEEV (char jobvl, char jobvr, int n, double *a, int lda, double *wr, double *wi, double *vl, int ldvl, double *vr, int ldvr, double *work, int lwork)
 
int psi::C_DGEEVX (char balanc, char jobvl, char jobvr, char sense, int n, double *a, int lda, double *wr, double *wi, double *vl, int ldvl, double *vr, int ldvr, int *ilo, int *ihi, double *scale, double *abnrm, double *rconde, double *rcondv, double *work, int lwork, int *iwork)
 
int psi::C_DGEGS (char jobvsl, char jobvsr, int n, double *a, int lda, double *b, int ldb, double *alphar, double *alphai, double *beta, double *vsl, int ldvsl, double *vsr, int ldvsr, double *work, int lwork)
 
int psi::C_DGEGV (char jobvl, char jobvr, int n, double *a, int lda, double *b, int ldb, double *alphar, double *alphai, double *beta, double *vl, int ldvl, double *vr, int ldvr, double *work, int lwork)
 
int psi::C_DGEHRD (int n, int ilo, int ihi, double *a, int lda, double *tau, double *work, int lwork)
 
int psi::C_DGELQF (int m, int n, double *a, int lda, double *tau, double *work, int lwork)
 
int psi::C_DGELS (char trans, int m, int n, int nrhs, double *a, int lda, double *b, int ldb, double *work, int lwork)
 
int psi::C_DGELSD (int m, int n, int nrhs, double *a, int lda, double *b, int ldb, double *s, double rcond, int *rank, double *work, int lwork, int *iwork)
 
int psi::C_DGELSS (int m, int n, int nrhs, double *a, int lda, double *b, int ldb, double *s, double rcond, int *rank, double *work, int lwork)
 
int psi::C_DGELSX (int m, int n, int nrhs, double *a, int lda, double *b, int ldb, int *jpvt, double rcond, int *rank, double *work)
 
int psi::C_DGELSY (int m, int n, int nrhs, double *a, int lda, double *b, int ldb, int *jpvt, double rcond, int *rank, double *work, int lwork)
 
int psi::C_DGEQLF (int m, int n, double *a, int lda, double *tau, double *work, int lwork)
 
int psi::C_DGEQP3 (int m, int n, double *a, int lda, int *jpvt, double *tau, double *work, int lwork)
 
int psi::C_DGEQPF (int m, int n, double *a, int lda, int *jpvt, double *tau, double *work)
 
int psi::C_DGEQRF (int m, int n, double *a, int lda, double *tau, double *work, int lwork)
 
int psi::C_DGERFS (char trans, int n, int nrhs, double *a, int lda, double *af, int ldaf, int *ipiv, double *b, int ldb, double *x, int ldx, double *ferr, double *berr, double *work, int *iwork)
 
int psi::C_DGERQF (int m, int n, double *a, int lda, double *tau, double *work, int lwork)
 
int psi::C_DGESDD (char jobz, int m, int n, double *a, int lda, double *s, double *u, int ldu, double *vt, int ldvt, double *work, int lwork, int *iwork)
 
int psi::C_DGESV (int n, int nrhs, double *a, int lda, int *ipiv, double *b, int ldb)
 
int psi::C_DGESVX (char fact, char trans, int n, int nrhs, double *a, int lda, double *af, int ldaf, int *ipiv, char equed, double *r, double *c, double *b, int ldb, double *x, int ldx, double *rcond, double *ferr, double *berr, double *work, int *iwork)
 
int psi::C_DGETRF (int m, int n, double *a, int lda, int *ipiv)
 
int psi::C_DGETRI (int n, double *a, int lda, int *ipiv, double *work, int lwork)
 
int psi::C_DGETRS (char trans, int n, int nrhs, double *a, int lda, int *ipiv, double *b, int ldb)
 
int psi::C_DGGBAK (char job, char side, int n, int ilo, int ihi, double *lscale, double *rscale, int m, double *v, int ldv)
 
int psi::C_DGGBAL (char job, int n, double *a, int lda, double *b, int ldb, int *ilo, int *ihi, double *lscale, double *rscale, double *work)
 
int psi::C_DGGES (char jobvsl, char jobvsr, char sort, int n, double *a, int lda, double *b, int ldb, int *sdim, double *alphar, double *alphai, double *beta, double *vsl, int ldvsl, double *vsr, int ldvsr, double *work, int lwork)
 
int psi::C_DGGESX (char jobvsl, char jobvsr, char sort, char sense, int n, double *a, int lda, double *b, int ldb, int *sdim, double *alphar, double *alphai, double *beta, double *vsl, int ldvsl, double *vsr, int ldvsr, double *rconde, double *rcondv, double *work, int lwork, int *iwork, int liwork)
 
int psi::C_DGGEV (char jobvl, char jobvr, int n, double *a, int lda, double *b, int ldb, double *alphar, double *alphai, double *beta, double *vl, int ldvl, double *vr, int ldvr, double *work, int lwork)
 
int psi::C_DGGEVX (char balanc, char jobvl, char jobvr, char sense, int n, double *a, int lda, double *b, int ldb, double *alphar, double *alphai, double *beta, double *vl, int ldvl, double *vr, int ldvr, int *ilo, int *ihi, double *lscale, double *rscale, double *abnrm, double *bbnrm, double *rconde, double *rcondv, double *work, int lwork, int *iwork)
 
int psi::C_DGGGLM (int n, int m, int p, double *a, int lda, double *b, int ldb, double *d, double *x, double *y, double *work, int lwork)
 
int psi::C_DGGHRD (char compq, char compz, int n, int ilo, int ihi, double *a, int lda, double *b, int ldb, double *q, int ldq, double *z, int ldz)
 
int psi::C_DGGLSE (int m, int n, int p, double *a, int lda, double *b, int ldb, double *c, double *d, double *x, double *work, int lwork)
 
int psi::C_DGGQRF (int n, int m, int p, double *a, int lda, double *taua, double *b, int ldb, double *taub, double *work, int lwork)
 
int psi::C_DGGRQF (int m, int p, int n, double *a, int lda, double *taua, double *b, int ldb, double *taub, double *work, int lwork)
 
int psi::C_DGGSVD (char jobu, char jobv, char jobq, int m, int n, int p, int *k, int *l, double *a, int lda, double *b, int ldb, double *alpha, double *beta, double *u, int ldu, double *v, int ldv, double *q, int ldq, double *work, int *iwork)
 
int psi::C_DGGSVP (char jobu, char jobv, char jobq, int m, int p, int n, double *a, int lda, double *b, int ldb, double tola, double tolb, int *k, int *l, double *u, int ldu, double *v, int ldv, double *q, int ldq, int *iwork, double *tau, double *work)
 
int psi::C_DGTCON (char norm, int n, double *dl, double *d, double *du, double *du2, int *ipiv, double anorm, double *rcond, double *work, int *iwork)
 
int psi::C_DGTRFS (char trans, int n, int nrhs, double *dl, double *d, double *du, double *dlf, double *df, double *duf, double *du2, int *ipiv, double *b, int ldb, double *x, int ldx, double *ferr, double *berr, double *work, int *iwork)
 
int psi::C_DGTSV (int n, int nrhs, double *dl, double *d, double *du, double *b, int ldb)
 
int psi::C_DGTSVX (char fact, char trans, int n, int nrhs, double *dl, double *d, double *du, double *dlf, double *df, double *duf, double *du2, int *ipiv, double *b, int ldb, double *x, int ldx, double *rcond)
 
int psi::C_DGTTRF (int n, double *dl, double *d, double *du, double *du2, int *ipiv)
 
int psi::C_DGTTRS (char trans, int n, int nrhs, double *dl, double *d, double *du, double *du2, int *ipiv, double *b, int ldb)
 
int psi::C_DHGEQZ (char job, char compq, char compz, int n, int ilo, int ihi, double *h, int ldh, double *t, int ldt, double *alphar, double *alphai, double *beta, double *q, int ldq, double *z, int ldz, double *work, int lwork)
 
int psi::C_DHSEIN (char side, char eigsrc, char initv, int n, double *h, int ldh, double *wr, double *wi, double *vl, int ldvl, double *vr, int ldvr, int mm, int *m, double *work, int *ifaill, int *ifailr)
 
int psi::C_DHSEQR (char job, char compz, int n, int ilo, int ihi, double *h, int ldh, double *wr, double *wi, double *z, int ldz, double *work, int lwork)
 
int psi::C_DOPGTR (char uplo, int n, double *ap, double *tau, double *q, int ldq, double *work)
 
int psi::C_DOPMTR (char side, char uplo, char trans, int m, int n, double *ap, double *tau, double *c, int ldc, double *work)
 
int psi::C_DORGBR (char vect, int m, int n, int k, double *a, int lda, double *tau, double *work, int lwork)
 
int psi::C_DORGHR (int n, int ilo, int ihi, double *a, int lda, double *tau, double *work, int lwork)
 
int psi::C_DORGLQ (int m, int n, int k, double *a, int lda, double *tau, double *work, int lwork)
 
int psi::C_DORGQL (int m, int n, int k, double *a, int lda, double *tau, double *work, int lwork)
 
int psi::C_DORGQR (int m, int n, int k, double *a, int lda, double *tau, double *work, int lwork)
 
int psi::C_DORGRQ (int m, int n, int k, double *a, int lda, double *tau, double *work, int lwork)
 
int psi::C_DORGTR (char uplo, int n, double *a, int lda, double *tau, double *work, int lwork)
 
int psi::C_DORMBR (char vect, char side, char trans, int m, int n, int k, double *a, int lda, double *tau, double *c, int ldc, double *work, int lwork)
 
int psi::C_DORMHR (char side, char trans, int m, int n, int ilo, int ihi, double *a, int lda, double *tau, double *c, int ldc, double *work, int lwork)
 
int psi::C_DORMLQ (char side, char trans, int m, int n, int k, double *a, int lda, double *tau, double *c, int ldc, double *work, int lwork)
 
int psi::C_DORMQL (char side, char trans, int m, int n, int k, double *a, int lda, double *tau, double *c, int ldc, double *work, int lwork)
 
int psi::C_DORMQR (char side, char trans, int m, int n, int k, double *a, int lda, double *tau, double *c, int ldc, double *work, int lwork)
 
int psi::C_DORMR3 (char side, char trans, int m, int n, int k, int l, double *a, int lda, double *tau, double *c, int ldc, double *work)
 
int psi::C_DORMRQ (char side, char trans, int m, int n, int k, double *a, int lda, double *tau, double *c, int ldc, double *work, int lwork)
 
int psi::C_DORMRZ (char side, char trans, int m, int n, int k, int l, double *a, int lda, double *tau, double *c, int ldc, double *work, int lwork)
 
int psi::C_DORMTR (char side, char uplo, char trans, int m, int n, double *a, int lda, double *tau, double *c, int ldc, double *work, int lwork)
 
int psi::C_DPBCON (char uplo, int n, int kd, double *ab, int ldab, double anorm, double *rcond, double *work, int *iwork)
 
int psi::C_DPBEQU (char uplo, int n, int kd, double *ab, int ldab, double *s, double *scond, double *amax)
 
int psi::C_DPBRFS (char uplo, int n, int kd, int nrhs, double *ab, int ldab, double *afb, int ldafb, double *b, int ldb, double *x, int ldx, double *ferr, double *berr, double *work, int *iwork)
 
int psi::C_DPBSTF (char uplo, int n, int kd, double *ab, int ldab)
 
int psi::C_DPBSV (char uplo, int n, int kd, int nrhs, double *ab, int ldab, double *b, int ldb)
 
int psi::C_DPBSVX (char fact, char uplo, int n, int kd, int nrhs, double *ab, int ldab, double *afb, int ldafb, char equed, double *s, double *b, int ldb, double *x, int ldx, double *rcond, double *ferr, double *berr, double *work, int *iwork)
 
int psi::C_DPBTRF (char uplo, int n, int kd, double *ab, int ldab)
 
int psi::C_DPBTRS (char uplo, int n, int kd, int nrhs, double *ab, int ldab, double *b, int ldb)
 
int psi::C_DPOCON (char uplo, int n, double *a, int lda, double anorm, double *rcond, double *work, int *iwork)
 
int psi::C_DPOEQU (int n, double *a, int lda, double *s, double *scond, double *amax)
 
int psi::C_DPORFS (char uplo, int n, int nrhs, double *a, int lda, double *af, int ldaf, double *b, int ldb, double *x, int ldx, double *ferr, double *berr, double *work, int *iwork)
 
int psi::C_DPOSV (char uplo, int n, int nrhs, double *a, int lda, double *b, int ldb)
 
int psi::C_DPOSVX (char fact, char uplo, int n, int nrhs, double *a, int lda, double *af, int ldaf, char equed, double *s, double *b, int ldb, double *x, int ldx, double *rcond, double *ferr, double *berr, double *work, int *iwork)
 
int psi::C_DPOTRF (char uplo, int n, double *a, int lda)
 
int psi::C_DPOTRI (char uplo, int n, double *a, int lda)
 
int psi::C_DPOTRS (char uplo, int n, int nrhs, double *a, int lda, double *b, int ldb)
 
int psi::C_DPPCON (char uplo, int n, double *ap, double anorm, double *rcond, double *work, int *iwork)
 
int psi::C_DPPEQU (char uplo, int n, double *ap, double *s, double *scond, double *amax)
 
int psi::C_DPPRFS (char uplo, int n, int nrhs, double *ap, double *afp, double *b, int ldb, double *x, int ldx, double *ferr, double *berr, double *work, int *iwork)
 
int psi::C_DPPSV (char uplo, int n, int nrhs, double *ap, double *b, int ldb)
 
int psi::C_DPPSVX (char fact, char uplo, int n, int nrhs, double *ap, double *afp, char equed, double *s, double *b, int ldb, double *x, int ldx, double *rcond, double *ferr, double *berr, double *work, int *iwork)
 
int psi::C_DPPTRF (char uplo, int n, double *ap)
 
int psi::C_DPPTRI (char uplo, int n, double *ap)
 
int psi::C_DPPTRS (char uplo, int n, int nrhs, double *ap, double *b, int ldb)
 
int psi::C_DPTCON (int n, double *d, double *e, double anorm, double *rcond, double *work)
 
int psi::C_DPTEQR (char compz, int n, double *d, double *e, double *z, int ldz, double *work)
 
int psi::C_DPTRFS (int n, int nrhs, double *d, double *e, double *df, double *ef, double *b, int ldb, double *x, int ldx, double *ferr, double *berr, double *work)
 
int psi::C_DPTSV (int n, int nrhs, double *d, double *e, double *b, int ldb)
 
int psi::C_DPTSVX (char fact, int n, int nrhs, double *d, double *e, double *df, double *ef, double *b, int ldb, double *x, int ldx, double *rcond, double *ferr, double *berr, double *work)
 
int psi::C_DPTTRF (int n, double *d, double *e)
 
int psi::C_DPTTRS (int n, int nrhs, double *d, double *e, double *b, int ldb)
 
int psi::C_DSBEV (char jobz, char uplo, int n, int kd, double *ab, int ldab, double *w, double *z, int ldz, double *work)
 
int psi::C_DSBEVD (char jobz, char uplo, int n, int kd, double *ab, int ldab, double *w, double *z, int ldz, double *work, int lwork, int *iwork, int liwork)
 
int psi::C_DSBEVX (char jobz, char range, char uplo, int n, int kd, double *ab, int ldab, double *q, int ldq, double vl, double vu, int il, int iu, double abstol, int *m, double *w, double *z, int ldz, double *work, int *iwork, int *ifail)
 
int psi::C_DSBGST (char vect, char uplo, int n, int ka, int kb, double *ab, int ldab, double *bb, int ldbb, double *x, int ldx, double *work)
 
int psi::C_DSBGV (char jobz, char uplo, int n, int ka, int kb, double *ab, int ldab, double *bb, int ldbb, double *w, double *z, int ldz, double *work)
 
int psi::C_DSBGVD (char jobz, char uplo, int n, int ka, int kb, double *ab, int ldab, double *bb, int ldbb, double *w, double *z, int ldz, double *work, int lwork, int *iwork, int liwork)
 
int psi::C_DSBGVX (char jobz, char range, char uplo, int n, int ka, int kb, double *ab, int ldab, double *bb, int ldbb, double *q, int ldq, double vl, double vu, int il, int iu, double abstol, int *m, double *w, double *z, int ldz, double *work, int *iwork, int *ifail)
 
int psi::C_DSBTRD (char vect, char uplo, int n, int kd, double *ab, int ldab, double *d, double *e, double *q, int ldq, double *work)
 
int psi::C_DSGESV (int n, int nrhs, double *a, int lda, int *ipiv, double *b, int ldb, double *x, int ldx, double *work, int *iter)
 
int psi::C_DSPCON (char uplo, int n, double *ap, int *ipiv, double anorm, double *rcond, double *work, int *iwork)
 
int psi::C_DSPEV (char jobz, char uplo, int n, double *ap, double *w, double *z, int ldz, double *work)
 
int psi::C_DSPEVD (char jobz, char uplo, int n, double *ap, double *w, double *z, int ldz, double *work, int lwork, int *iwork, int liwork)
 
int psi::C_DSPEVX (char jobz, char range, char uplo, int n, double *ap, double vl, double vu, int il, int iu, double abstol, int *m, double *w, double *z, int ldz, double *work, int *iwork, int *ifail)
 
int psi::C_DSPGST (int itype, char uplo, int n, double *ap, double *bp)
 
int psi::C_DSPGV (int itype, char jobz, char uplo, int n, double *ap, double *bp, double *w, double *z, int ldz, double *work)
 
int psi::C_DSPGVD (int itype, char jobz, char uplo, int n, double *ap, double *bp, double *w, double *z, int ldz, double *work, int lwork, int *iwork, int liwork)
 
int psi::C_DSPGVX (int itype, char jobz, char range, char uplo, int n, double *ap, double *bp, double vl, double vu, int il, int iu, double abstol, int *m, double *w, double *z, int ldz, double *work, int *iwork, int *ifail)
 
int psi::C_DSPRFS (char uplo, int n, int nrhs, double *ap, double *afp, int *ipiv, double *b, int ldb, double *x, int ldx, double *ferr, double *berr, double *work, int *iwork)
 
int psi::C_DSPSV (char uplo, int n, int nrhs, double *ap, int *ipiv, double *b, int ldb)
 
int psi::C_DSPSVX (char fact, char uplo, int n, int nrhs, double *ap, double *afp, int *ipiv, double *b, int ldb, double *x, int ldx, double *rcond)
 
int psi::C_DSPTRD (char uplo, int n, double *ap, double *d, double *e, double *tau)
 
int psi::C_DSPTRF (char uplo, int n, double *ap, int *ipiv)
 
int psi::C_DSPTRI (char uplo, int n, double *ap, int *ipiv, double *work)
 
int psi::C_DSPTRS (char uplo, int n, int nrhs, double *ap, int *ipiv, double *b, int ldb)
 
int psi::C_DSTEBZ (char range, char order, int n, double vl, double vu, int il, int iu, double abstol, double *d, double *e, int *m, int *nsplit, double *w, int *iblock, int *isplit, double *work, int *iwork)
 
int psi::C_DSTEDC (char compz, int n, double *d, double *e, double *z, int ldz, double *work, int lwork, int *iwork, int liwork)
 
int psi::C_DSTEGR (char jobz, char range, int n, double *d, double *e, double vl, double vu, int il, int iu, double abstol, int *m, double *w, double *z, int ldz, int *isuppz, double *work, int lwork, int *iwork, int liwork)
 
int psi::C_DSTEIN (int n, double *d, double *e, int m, double *w, int *iblock, int *isplit, double *z, int ldz, double *work, int *iwork, int *ifail)
 
int psi::C_DSTEQR (char compz, int n, double *d, double *e, double *z, int ldz, double *work)
 
int psi::C_DSTERF (int n, double *d, double *e)
 
int psi::C_DSTEV (char jobz, int n, double *d, double *e, double *z, int ldz, double *work)
 
int psi::C_DSTEVD (char jobz, int n, double *d, double *e, double *z, int ldz, double *work, int lwork, int *iwork, int liwork)
 
int psi::C_DSTEVR (char jobz, char range, int n, double *d, double *e, double vl, double vu, int il, int iu, double abstol, int *m, double *w, double *z, int ldz, int *isuppz, double *work, int lwork, int *iwork, int liwork)
 
int psi::C_DSTEVX (char jobz, char range, int n, double *d, double *e, double vl, double vu, int il, int iu, double abstol, int *m, double *w, double *z, int ldz, double *work, int *iwork, int *ifail)
 
int psi::C_DSYCON (char uplo, int n, double *a, int lda, int *ipiv, double anorm, double *rcond, double *work, int *iwork)
 
int psi::C_DSYEV (char jobz, char uplo, int n, double *a, int lda, double *w, double *work, int lwork)
 
int psi::C_DSYEVD (char jobz, char uplo, int n, double *a, int lda, double *w, double *work, int lwork, int *iwork, int liwork)
 
int psi::C_DSYEVR (char jobz, char range, char uplo, int n, double *a, int lda, double vl, double vu, int il, int iu, double abstol, int *m, double *w, double *z, int ldz, int *isuppz, double *work, int lwork, int *iwork, int liwork)
 
int psi::C_DSYEVX (char jobz, char range, char uplo, int n, double *a, int lda, double vl, double vu, int il, int iu, double abstol, int *m, double *w, double *z, int ldz, double *work, int lwork, int *iwork, int *ifail)
 
int psi::C_DSYGST (int itype, char uplo, int n, double *a, int lda, double *b, int ldb)
 
int psi::C_DSYGV (int itype, char jobz, char uplo, int n, double *a, int lda, double *b, int ldb, double *w, double *work, int lwork)
 
int psi::C_DSYGVD (int itype, char jobz, char uplo, int n, double *a, int lda, double *b, int ldb, double *w, double *work, int lwork, int *iwork, int liwork)
 
int psi::C_DSYGVX (int itype, char jobz, char range, char uplo, int n, double *a, int lda, double *b, int ldb, double vl, double vu, int il, int iu, double abstol, int *m, double *w, double *z, int ldz, double *work, int lwork, int *iwork, int *ifail)
 
int psi::C_DSYRFS (char uplo, int n, int nrhs, double *a, int lda, double *af, int ldaf, int *ipiv, double *b, int ldb, double *x, int ldx, double *ferr, double *berr, double *work, int *iwork)
 
int psi::C_DSYSV (char uplo, int n, int nrhs, double *a, int lda, int *ipiv, double *b, int ldb, double *work, int lwork)
 
int psi::C_DSYSVX (char fact, char uplo, int n, int nrhs, double *a, int lda, double *af, int ldaf, int *ipiv, double *b, int ldb, double *x, int ldx, double *rcond)
 
int psi::C_DSYTRD (char uplo, int n, double *a, int lda, double *d, double *e, double *tau, double *work, int lwork)
 
int psi::C_DSYTRF (char uplo, int n, double *a, int lda, int *ipiv, double *work, int lwork)
 
int psi::C_DSYTRI (char uplo, int n, double *a, int lda, int *ipiv, double *work)
 
int psi::C_DSYTRS (char uplo, int n, int nrhs, double *a, int lda, int *ipiv, double *b, int ldb)
 
int psi::C_DTBCON (char norm, char uplo, char diag, int n, int kd, double *ab, int ldab, double *rcond, double *work, int *iwork)
 
int psi::C_DTBRFS (char uplo, char trans, char diag, int n, int kd, int nrhs, double *ab, int ldab, double *b, int ldb, double *x, int ldx, double *ferr, double *berr, double *work, int *iwork)
 
int psi::C_DTBTRS (char uplo, char trans, char diag, int n, int kd, int nrhs, double *ab, int ldab, double *b, int ldb)
 
int psi::C_DTGEVC (char side, char howmny, int n, double *s, int lds, double *p, int ldp, double *vl, int ldvl, double *vr, int ldvr, int mm, int *m, double *work)
 
int psi::C_DTGEXC (int n, double *a, int lda, double *b, int ldb, double *q, int ldq, double *z, int ldz, int *ifst, int *ilst, double *work, int lwork)
 
int psi::C_DTGSEN (int ijob, int n, double *a, int lda, double *b, int ldb, double *alphar, double *alphai, double *beta, double *q, int ldq, double *z, int ldz, int *m, double *pl, double *pr, double *dif, double *work, int lwork, int *iwork, int liwork)
 
int psi::C_DTGSJA (char jobu, char jobv, char jobq, int m, int p, int n, int k, int l, double *a, int lda, double *b, int ldb, double tola, double tolb, double *alpha, double *beta, double *u, int ldu, double *v, int ldv, double *q, int ldq, double *work, int *ncycle)
 
int psi::C_DTGSNA (char job, char howmny, int n, double *a, int lda, double *b, int ldb, double *vl, int ldvl, double *vr, int ldvr, double *s, double *dif, int mm, int *m, double *work, int lwork, int *iwork)
 
int psi::C_DTGSYL (char trans, int ijob, int m, int n, double *a, int lda, double *b, int ldb, double *c, int ldc, double *d, int ldd, double *e, int lde, double *f, int ldf, double *dif, double *scale, double *work, int lwork, int *iwork)
 
int psi::C_DTPCON (char norm, char uplo, char diag, int n, double *ap, double *rcond, double *work, int *iwork)
 
int psi::C_DTPRFS (char uplo, char trans, char diag, int n, int nrhs, double *ap, double *b, int ldb, double *x, int ldx, double *ferr, double *berr, double *work, int *iwork)
 
int psi::C_DTPTRI (char uplo, char diag, int n, double *ap)
 
int psi::C_DTPTRS (char uplo, char trans, char diag, int n, int nrhs, double *ap, double *b, int ldb)
 
int psi::C_DTRCON (char norm, char uplo, char diag, int n, double *a, int lda, double *rcond, double *work, int *iwork)
 
int psi::C_DTREVC (char side, char howmny, int n, double *t, int ldt, double *vl, int ldvl, double *vr, int ldvr, int mm, int *m, double *work)
 
int psi::C_DTREXC (char compq, int n, double *t, int ldt, double *q, int ldq, int *ifst, int *ilst, double *work)
 
int psi::C_DTRRFS (char uplo, char trans, char diag, int n, int nrhs, double *a, int lda, double *b, int ldb, double *x, int ldx, double *ferr, double *berr, double *work, int *iwork)
 
int psi::C_DTRSEN (char job, char compq, int n, double *t, int ldt, double *q, int ldq, double *wr, double *wi, int *m, double *s, double *sep, double *work, int lwork, int *iwork, int liwork)
 
int psi::C_DTRSNA (char job, char howmny, int n, double *t, int ldt, double *vl, int ldvl, double *vr, int ldvr, double *s, double *sep, int mm, int *m, double *work, int ldwork, int *iwork)
 
int psi::C_DTRSYL (char trana, char tranb, int isgn, int m, int n, double *a, int lda, double *b, int ldb, double *c, int ldc, double *scale)
 
int psi::C_DTRTRI (char uplo, char diag, int n, double *a, int lda)
 
int psi::C_DTRTRS (char uplo, char trans, char diag, int n, int nrhs, double *a, int lda, double *b, int ldb)
 
int psi::C_DTZRQF (int m, int n, double *a, int lda, double *tau)
 
int psi::C_DTZRZF (int m, int n, double *a, int lda, double *tau, double *work, int lwork)
 

Detailed Description

Header file for the Quantum Trio Library

David Sherrill 1994.

Modifications by Daniel Crawford 1996, 1997

Macro Definition Documentation

#define MAX_RAS_SPACES   4