sc::MPQCIn Class Reference

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 ()

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

• mpqcin.h