Psi4
Namespaces | Functions
libciomr.h File Reference
#include <cstdio>
#include <string>

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Namespaces

 psi
 This is all defined in python.cc initialize.
 

Functions

int psi::psi_start (FILE **infile, FILE **outfile, char **psi_file_prefix, int argc, char *argv[], int overwrite_output)
 
int psi::psi_stop (FILE *infile, FILE *outfile, char *psi_file_prefix)
 
char * psi::psi_ifname ()
 
char * psi::psi_ofname ()
 
char * psi::psi_fprefix ()
 
void psi::balance (double **a, int n)
 
void psi::eigsort (double *d, double **v, int n)
 
void psi::eivout (double **a, double *b, int m, int n, std::string out)
 
void psi::mosort (double *d, double **v, int *sym, int nso, int nmo)
 
void psi::flin (double **a, double *b, int in, int im, double *det)
 
void psi::free_matrix (double **array, size_t)
 
double * psi::init_array (size_t size)
 
double ** psi::init_matrix (size_t n, size_t m)
 
void psi::lubksb (double **, int, int *, double *)
 
void psi::ludcmp (double **, int, int *, double *)
 
void psi::mat_to_arr (double **a, double *b, int m, int n)
 
void psi::arr_to_mat (double **a, double *b, int m, int n)
 
void psi::print_array (double *a, int m, std::string out)
 
void psi::print_mat (double **a, int rows, int cols, std::string out)
 
void psi::rsp (int nm, int n, int nv, double *array, double *evals, int matz, double **evecs, double toler)
 
void psi::sq_rsp (int nm, int n, double **array, double *evals, int matz, double **evecs, double toler)
 
void psi::sq_to_tri (double **bmat, double *amat, int size)
 
void psi::tri_to_block (double *a, double **b, int num_ir, int *num_so, int *ioff)
 
void psi::block_to_tri (double *a, double **b, int num_ir, int *num_so, int *ioff)
 
void psi::tri_to_sq (double *amat, double **bmat, int size)
 
void psi::tstart ()
 
void psi::tstop ()
 
void psi::zero_arr (double *a, int size)
 
void psi::zero_mat (double **a, int rows, int cols)
 
int * psi::init_int_array (int size)
 
void psi::zero_int_array (int *a, int size)
 
int ** psi::init_int_matrix (int rows, int cols)
 
void psi::free_int_matrix (int **array)
 
void psi::zero_int_matrix (int **array, int rows, int cols)
 
void psi::print_int_mat (int **a, int m, int n, std::string out)
 
long int * psi::init_long_int_array (int size)
 
void psi::zero_long_int_array (long int *a, int size)
 
long int ** psi::init_long_int_matrix (int rows, int cols)
 
void psi::free_long_int_matrix (long int **array)
 
void psi::zero_long_int_matrix (long int **array, int rows, int cols)
 
void psi::print_long_int_mat (long int **a, int m, int n, std::string out)
 
double ** psi::block_matrix (size_t n, size_t m, bool memlock)
 
void psi::free_block (double **array)
 
void psi::fndcor (long int *maxcrb, std::string out_fname)