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fd_freq_0(): compute frequencies from energies More...

#include "findif.h"
#include "psi4/libmints/writer_file_prefix.h"
#include "psi4/libparallel/ParallelPrinter.h"
#include "psi4/liboptions/liboptions_python.h"
#include "psi4/libmints/molecule.h"
#include "psi4/libmints/matrix.h"
#include "psi4/libmints/cdsalclist.h"
#include "psi4/physconst.h"
#include "psi4/pybind11.h"


 Rotate a set of vectors around an arbitrary axis Vectors are rows of input matrix.


#define F_DGEMM   dgemm_


void F_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 opt_matrix_mult (double **A, bool tA, double **B, bool tB, double **C, bool tC, int nr, int nl, int nc, bool add)
int psi::findif::iE0 (std::vector< int > &Ndisp_pi, std::vector< std::vector< int >> &salcs_pi, int pts, int irrep, int ii, int jj, int disp_i, int disp_j)
SharedMatrix psi::findif::fd_freq_0 (std::shared_ptr< Molecule >, Options &, const py::list &, int irrep=-1)

Detailed Description

fd_freq_0(): compute frequencies from energies

Macro Definition Documentation

#define F_DGEMM   dgemm_

Function Documentation

void F_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 opt_matrix_mult ( double **  A,
bool  tA,
double **  B,
bool  tB,
double **  C,
bool  tC,
int  nr,
int  nl,
int  nc,
bool  add