psi::Chkpt Class Reference

#include <chkpt.hpp>

Public Member Functions
	Chkpt (PSIO *psioObject, int status)
	~Chkpt ()
void	rehash ()
	update this object. call rehash() if the state of the checkpoint file may have changed
char *	rd_prefix ()
void	wt_prefix (char *prefix)
void	set_prefix (char *prefix)
void	commit_prefix ()
void	reset_prefix ()
char *	get_prefix ()
char *	build_keyword (char *key)
int	exist (char *keyword)
char *	rd_label ()
void	wt_label (char *label)
double	rd_escf ()
void	wt_escf (double escf)
double	rd_eref ()
void	wt_eref (double eref)
double	rd_ecorr ()
void	wt_ecorr (double ecorr)
double	rd_enuc ()
void	wt_enuc (double enuc)
double	rd_efzc ()
void	wt_efzc (double efzc)
double	rd_etot ()
void	wt_etot (double etot)
int	rd_disp ()
void	wt_disp (int disp)
double	rd_eccsd ()
void	wt_eccsd (double eccsd)
double	rd_e_t ()
void	wt_e_t (double e_t)
double	rd_emp2 ()
void	wt_emp2 (double emp2)
int *	rd_am2canon_shell_order (void)
void	wt_am2canon_shell_order (int *)
int *	rd_atom_dummy (void)
void	wt_atom_dummy (int *)
int *	rd_atom_position (void)
void	wt_atom_position (int *)
double **	rd_cartrep ()
void	wt_cartrep (double **)
double **	rd_ccvecs (void)
void	wt_ccvecs (double **)
double **	rd_cdsalc2cd ()
void	wt_cdsalc2cd (const double **)
int *	rd_clsdpi (void)
void	wt_clsdpi (int *)
double *	rd_contr (void)
void	wt_contr (double *)
double **	rd_contr_full (void)
int	rd_disp_irrep (void)
void	wt_disp_irrep (int)
double	rd_e_labeled (char *)
void	wt_e_labeled (char *, double)
double *	rd_evals (void)
double *	rd_alpha_evals (void)
double *	rd_beta_evals (void)
void	wt_evals (double *)
void	wt_alpha_evals (double *)
void	wt_beta_evals (double *)
double *	rd_exps (void)
void	wt_exps (double *)
char **	rd_felement (void)
void	wt_felement (char **)
double **	rd_fgeom (void)
void	wt_fgeom (double **)
int *	rd_frzcpi (void)
void	wt_frzcpi (int *)
int *	rd_frzvpi (void)
void	wt_frzvpi (int *)
double **	rd_geom (void)
void	wt_geom (double **)
double *	rd_grad (void)
void	wt_grad (double *)
int **	rd_ict (void)
void	wt_ict (int **)
int	rd_iopen (void)
void	wt_iopen (int)
char **	rd_irr_labs (void)
void	wt_irr_labs (char **)
double **	rd_lagr (void)
double **	rd_alpha_lagr (void)
double **	rd_beta_lagr (void)
void	wt_lagr (double **)
void	wt_alpha_lagr (double **)
void	wt_beta_lagr (double **)
int	rd_max_am (void)
void	wt_max_am (int)
bool	rd_puream (void)
void	wt_puream (bool)
int	rd_nallatom (void)
void	wt_nallatom (int)
int	rd_nao (void)
void	wt_nao (int)
int	rd_natom (void)
void	wt_natom (int)
int	rd_ncalcs (void)
int	rd_nfzc (void)
void	wt_nfzc (int)
int	rd_nfzv (void)
void	wt_nfzv (int)
int	rd_nirreps (void)
void	wt_nirreps (int)
int	rd_nmo (void)
void	wt_nmo (int)
int	rd_nprim (void)
void	wt_nprim (int)
int	rd_nshell (void)
void	wt_nshell (int)
int	rd_nso (void)
void	wt_nso (int)
int	rd_nsymhf (void)
void	wt_nsymhf (int)
int	rd_num_unique_atom (void)
void	wt_num_unique_atom (int)
int	rd_num_unique_shell (void)
void	wt_num_unique_shell (int)
int *	rd_openpi (void)
void	wt_openpi (int *)
int *	rd_orbspi (void)
void	wt_orbspi (int *)
int	rd_override_occ (void)
void	wt_override_occ (int)
int	rd_phase_check (void)
void	wt_phase_check (int)
int	rd_ref (void)
void	wt_ref (int)
int	rd_rottype (void)
void	wt_rottype (int)
double **	rd_rref (void)
void	wt_rref (double **)
double **	rd_scf (void)
double **	rd_alpha_scf (void)
double **	rd_beta_scf (void)
void	wt_scf (double **)
void	wt_alpha_scf (double **)
void	wt_beta_scf (double **)
double **	rd_local_scf (void)
void	wt_local_scf (double **)
double **	rd_scf_irrep (int irrep)
double **	rd_alpha_scf_irrep (int irrep)
double **	rd_beta_scf_irrep (int irrep)
void	wt_scf_irrep (double **, int)
void	wt_alpha_scf_irrep (double **, int)
void	wt_beta_scf_irrep (double **, int)
double **	set_mo_phases (double **, int, int)
int **	rd_shell_transm (void)
void	wt_shell_transm (int **)
int *	rd_sloc (void)
void	wt_sloc (int *)
int *	rd_shells_per_am (void)
void	wt_shells_per_am (int *)
int *	rd_sloc_new (void)
void	wt_sloc_new (int *)
int *	rd_snuc (void)
void	wt_snuc (int *)
int *	rd_snumg (void)
void	wt_snumg (int *)
int *	rd_sopi (void)
void	wt_sopi (int *)
int *	rd_sprim (void)
void	wt_sprim (int *)
int *	rd_statespi (void)
void	wt_statespi (int *)
int *	rd_stype (void)
void	wt_stype (int *)
char *	rd_sym_label (void)
void	wt_sym_label (char *sym_label)
int *	rd_symoper (void)
void	wt_symoper (int *)
int *	rd_ua2a (void)
void	wt_ua2a (int *)
int *	rd_us2s (void)
void	wt_us2s (int *)
double **	rd_usotao (void)
void	wt_usotao (double **)
double **	rd_usotbf (void)
void	wt_usotbf (double **)
struct z_entry *	rd_zmat (void)
void	wt_zmat (struct z_entry *)
double *	rd_zvals (void)
void	wt_zvals (double *zvals)
int *	rd_cdsalcpi ()
void	wt_cdsalcpi (const int *)
Static Public Member Functions
template<typename T>
static T **	matrix (int nrow, int ncol)
	allocate a block matrix -- analogous to libciomr's block_matrix
template<typename T>
static void	free (T **Block)
	free a (block) matrix -- analogous to libciomr's free_block
template<typename T>
static T *	array (int n)
	allocate an array -- analogous to libciomr's array<double>
template<typename T>
static void	free (T *Array)
	free an array -- just for the hell of it

---

Detailed Description

Chkpt is an instance of the libchkpt library. Multiple instances are supported by having multiple instances of libpsio available.

Each instance is configured by the constructor: Chkpt new_instance(&libpsio_instance, PSIO_OPEN_OLD);

Definition at line 19 of file chkpt.hpp.

---

Constructor & Destructor Documentation

Chkpt::Chkpt	(	psi::PSIO *	psioObject,
		int	status
	)

Constructor. Calls PSIO::open to open the checkpoint file.

Parameters:

	psioObject	Instance of libpsio to connect through
	status	Either PSIO_OPEN_OLD or PSIO_OPEN_NEW.

Definition at line 25 of file libchkpt/init.cc.

References free(), psi::PSIO::open(), and psi::PSIO::tocscan().

Referenced by chkpt_init().

                                            : psio(psioObject)
{
        char *prefix;
        psio_tocentry *this_entry;
        
        psio->open(PSIF_CHKPT, status);

        if(psio->tocscan(PSIF_CHKPT, "Default prefix") != NULL) {
                prefix = rd_prefix();
                set_prefix(prefix);
                free(prefix);
        }
        else {
                set_prefix("");
                commit_prefix();  /* assume no default prefix existed in PSIF_CHKPT */
        }
}

Chkpt::~Chkpt

(

)

Destructor. Call PSIO::close to close the checkpoint file.

Definition at line 16 of file libchkpt/close.cc.

References psi::PSIO::close().

{
        psio->close(PSIF_CHKPT, 1);
        psio = NULL;
}

---

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

• chkpt.hpp
• am2canon_shell_order.cc
• atom_dummy.cc
• atom_pos.cc
• cartrep.cc
• ccvecs.cc
• cdsalc2cd.cc
• cdsalcpi.cc
• libchkpt/close.cc
• clsdpi.cc
• contr.cc
• contr_full.cc
• disp.cc
• disp_irrep.cc
• e_labeled.cc
• e_t.cc
• eccsd.cc
• ecorr.cc
• efzc.cc
• emp2.cc
• enuc.cc
• eref.cc
• escf.cc
• etot.cc
• evals.cc
• exist.cc
• exps.cc
• felement.cc
• fgeom.cc
• frzcpi.cc
• frzvpi.cc
• lib/libchkpt/geom.cc
• grad.cc
• ict.cc
• libchkpt/init.cc
• iopen.cc
• irr_labs.cc
• keyword.cc
• label.cc
• lagr.cc
• max_am.cc
• nallatom.cc
• nao.cc
• natom.cc
• ncalcs.cc
• nfzc.cc
• nfzv.cc
• nirreps.cc
• nmo.cc
• nprim.cc
• nshell.cc
• nso.cc
• nsymhf.cc
• num_unique_atom.cc
• num_unique_shell.cc
• openpi.cc
• orbspi.cc
• override_occ.cc
• phase_check.cc
• prefix.cc
• puream.cc
• ref.cc
• rottype.cc
• rref.cc
• scf.cc
• shell_transm.cc
• shells_per_am.cc
• sloc.cc
• sloc_new.cc
• snuc.cc
• snumg.cc
• sopi.cc
• sprim.cc
• statespi.cc
• stype.cc
• sym_label.cc
• symoper.cc
• ua2a.cc
• us2s.cc
• usotao.cc
• usotbf.cc
• lib/libchkpt/zmat.cc
• zvals.cc

---