MPQC 2.3.1

sc::MPQCIn Class Reference

List of all members.

Public Member Functions

char * parse_string (const char *s)
int check_string (const char *s)
int ylex ()
int yparse ()
void error (const char *s)
void error2 (const char *s, const char *s2)
void yerror (const char *s)
void yerror2 (const char *s, const char *)
void begin_molecule ()
void end_molecule ()
void add_atom (char *, char *, char *, char *)
void set_charge (char *)
void set_method (char *)
void set_basis (char *)
void set_auxbasis (char *)
void set_multiplicity (char *)
void set_memory (char *)
void set_optimize (int)
void set_opt_type (int)
void set_atom_charge (char *)
void set_molecule_unit (char *)
void set_method_xc (char *)
void set_method_grid (char *)
void set_symmetry (char *)
void set_redund_coor (int)
void set_gradient (int)
void set_frequencies (int)
void set_restart (int)
void set_checkpoint (int)
void set_molecule_bohr (int)
void set_docc (std::vector< int > *)
void set_socc (std::vector< int > *)
void set_alpha (std::vector< int > *)
void set_beta (std::vector< int > *)
void set_frozen_docc (std::vector< int > *)
void set_frozen_uocc (std::vector< int > *)
std::vector< int > * make_nnivec (std::vector< int > *, char *)
void set_method_absmethod (const char *)
void set_method_ebc (const char *)
void set_method_gbc (const char *)

Static Public Member Functions

static int checking ()

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

Generated at Fri Feb 11 2011 12:02:46 for MPQC 2.3.1 using the documentation package Doxygen 1.7.3.