psi::Chkpt Class Reference

#include <chkpt.hpp>

List of all members.

Public Member Functions

Chkpt (PSIO *psioObject, int status)

Chkpt (PSIO &psioObject, int status)

Chkpt (shared_ptr< 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 (const char *prefix)

void set_prefix (const char *prefix)

void commit_prefix ()

void reset_prefix ()

char * get_prefix ()

char * build_keyword (const char *key, const char *key2="")

int exist (const char *keyword)

int exist_add_prefix (const 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 (const char *key2="")

void wt_am2canon_shell_order (int *, const char *key2="")

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 (const char *key2="")

void wt_contr (double *, const char *key2="")

double ** rd_contr_full (const char *key2="")

int rd_disp_irrep (void)

void wt_disp_irrep (int)

double rd_e_labeled (const char *)

void wt_e_labeled (const 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_fock (void)

void wt_fock (double *)

double * rd_exps (const char *key2="")

void wt_exps (double *, const char *key2="")

char ** rd_felement (void)

void wt_felement (char **const)

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)

char ** rd_irr_labs_lowercase (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 (const char *key2="")

void wt_max_am (int, const char *key2="")

bool rd_puream (const char *key2="")

void wt_puream (bool, const char *key2="")

int rd_nallatom (void)

void wt_nallatom (int)

int rd_nao (const char *key2="")

void wt_nao (int, const char *key2="")

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 (const char *key2="")

void wt_nprim (int, const char *key2="")

int rd_nshell (const char *key2="")

void wt_nshell (int, const char *key2="")

int rd_nso (const char *key2="")

void wt_nso (int, const char *key2="")

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 (const char *key2="")

void wt_num_unique_shell (int, const char *key2="")

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 (const char *key2="")

void wt_shell_transm (int **, const char *key2="")

int * rd_sloc (const char *key2="")

void wt_sloc (int *, const char *key2="")

int * rd_shells_per_am (const char *key2="")

void wt_shells_per_am (int *, const char *key2="")

int * rd_sloc_new (const char *key2="")

void wt_sloc_new (int *, const char *key2="")

int * rd_snuc (const char *key2="")

void wt_snuc (int *, const char *key2="")

int * rd_snumg (const char *key2="")

void wt_snumg (int *, const char *key2="")

int * rd_sopi (const char *key2="")

void wt_sopi (int *, const char *key2="")

int * rd_sprim (const char *key2="")

void wt_sprim (int *, const char *key2="")

int * rd_statespi (void)

void wt_statespi (int *)

int * rd_stype (const char *key2="")

void wt_stype (int *, const char *key2="")

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 (const char *key2="")

void wt_us2s (int *, const char *key2="")

double ** rd_usotao (const char *key2="")

void wt_usotao (double **, const char *key2="")

double ** rd_usotbf (const char *key2="")

void wt_usotbf (double **, const char *key2="")

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 *)

int rd_nfragment (void)

void wt_nfragment (int)

int * rd_natom_per_fragment (void)

void wt_natom_per_fragment (int *)

int * rd_nallatom_per_fragment (void)

void wt_nallatom_per_fragment (int *)

int * rd_nref_per_fragment (void)

void wt_nref_per_fragment (int *)

double *** rd_fragment_coeff (void)

void wt_fragment_coeff (double ***)

double * rd_rotconst (void)

void wt_rotconst (double *)

int rd_rot_symm_num (void)

void wt_rot_symm_num (int)

double * rd_vib_freqs (void)

void wt_vib_freqs (double *)

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);

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.

Chkpt::~Chkpt ( )

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

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


Public Member Functions
	Chkpt (PSIO *psioObject, int status)
	Chkpt (PSIO &psioObject, int status)
	Chkpt (shared_ptr< 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 (const char *prefix)
void	set_prefix (const char *prefix)
void	commit_prefix ()
void	reset_prefix ()
char *	get_prefix ()
char *	build_keyword (const char key, const char key2="")
int	exist (const char *keyword)
int	exist_add_prefix (const 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 (const char *key2="")
void	wt_am2canon_shell_order (int , const char key2="")
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 (const char *key2="")
void	wt_contr (double , const char key2="")
double **	rd_contr_full (const char *key2="")
int	rd_disp_irrep (void)
void	wt_disp_irrep (int)
double	rd_e_labeled (const char *)
void	wt_e_labeled (const 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_fock (void)
void	wt_fock (double *)
double *	rd_exps (const char *key2="")
void	wt_exps (double , const char key2="")
char **	rd_felement (void)
void	wt_felement (char **const)
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)
char **	rd_irr_labs_lowercase (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 (const char *key2="")
void	wt_max_am (int, const char *key2="")
bool	rd_puream (const char *key2="")
void	wt_puream (bool, const char *key2="")
int	rd_nallatom (void)
void	wt_nallatom (int)
int	rd_nao (const char *key2="")
void	wt_nao (int, const char *key2="")
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 (const char *key2="")
void	wt_nprim (int, const char *key2="")
int	rd_nshell (const char *key2="")
void	wt_nshell (int, const char *key2="")
int	rd_nso (const char *key2="")
void	wt_nso (int, const char *key2="")
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 (const char *key2="")
void	wt_num_unique_shell (int, const char *key2="")
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 (const char *key2="")
void	wt_shell_transm (int *, const char key2="")
int *	rd_sloc (const char *key2="")
void	wt_sloc (int , const char key2="")
int *	rd_shells_per_am (const char *key2="")
void	wt_shells_per_am (int , const char key2="")
int *	rd_sloc_new (const char *key2="")
void	wt_sloc_new (int , const char key2="")
int *	rd_snuc (const char *key2="")
void	wt_snuc (int , const char key2="")
int *	rd_snumg (const char *key2="")
void	wt_snumg (int , const char key2="")
int *	rd_sopi (const char *key2="")
void	wt_sopi (int , const char key2="")
int *	rd_sprim (const char *key2="")
void	wt_sprim (int , const char key2="")
int *	rd_statespi (void)
void	wt_statespi (int *)
int *	rd_stype (const char *key2="")
void	wt_stype (int , const char key2="")
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 (const char *key2="")
void	wt_us2s (int , const char key2="")
double **	rd_usotao (const char *key2="")
void	wt_usotao (double *, const char key2="")
double **	rd_usotbf (const char *key2="")
void	wt_usotbf (double *, const char key2="")
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 *)
int	rd_nfragment (void)
void	wt_nfragment (int)
int *	rd_natom_per_fragment (void)
void	wt_natom_per_fragment (int *)
int *	rd_nallatom_per_fragment (void)
void	wt_nallatom_per_fragment (int *)
int *	rd_nref_per_fragment (void)
void	wt_nref_per_fragment (int *)
double ***	rd_fragment_coeff (void)
void	wt_fragment_coeff (double ***)
double *	rd_rotconst (void)
void	wt_rotconst (double *)
int	rd_rot_symm_num (void)
void	wt_rot_symm_num (int)
double *	rd_vib_freqs (void)
void	wt_vib_freqs (double *)
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