sc::MPQCIn Class Reference

Converts MPQC simple input to object-oriented input. More...

#include </Users/evaleev/code/mpqc3/src/bin/mpqc/mpqcin.h>

Classes
struct	Basis

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_multiplicity (char *)
void	set_memory (char *)
void	set_tmpstore (char *)
void	set_tmpdir (char *)
void	set_accuracy (char *)
void	set_lindep (char *)
void	set_optimize (int)
void	set_opt_type (int)
void	set_opt_convergence (char *)
void	set_atom_charge (char *)
void	set_molecule_unit (char *)
void	set_symmetry (char *)
void	set_redund_coor (int)
void	set_gradient (int)
void	set_frequencies (int)
void	set_freq_accuracy (char *)
void	set_restart (int)
void	set_checkpoint (int)
void	set_precise_findif (int)
void	set_molecule_bohr (int)
void	set_debug (char *)
void	set_pccsd (char *, char *, char *)
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_scf_maxiter (char *)
void	set_dftmethod_xc (char *)
void	set_dftmethod_grid (char *)
void	set_r12method_f12 (char *)
void	set_r12method_app (char *)
void	set_r12method_ri (char *)
void	set_r12method_ansatz (char *)

Static Public Member Functions
static int	checking ()

Detailed Description

Converts MPQC simple input to object-oriented input.

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

• src/bin/mpqc/mpqcin.h