libchkpt: The Checkpoint Interface library

Files
file	am2canon_shell_order.cc
file	atom_dummy.cc
file	atom_pos.cc
file	cartrep.cc
file	ccvecs.cc
file	cdsalc2cd.cc
file	cdsalcpi.cc
file	libchkpt/close.cc
file	clsdpi.cc
file	contr.cc
file	contr_full.cc
file	disp.cc
file	disp_irrep.cc
file	e_labeled.cc
file	e_t.cc
file	eccsd.cc
file	ecorr.cc
file	efzc.cc
file	emp2.cc
file	enuc.cc
file	eref.cc
file	escf.cc
file	etot.cc
file	evals.cc
file	exist.cc
file	exist_add_prefix.cc
file	exps.cc
file	felement.cc
file	fgeom.cc
file	lib/libchkpt/fock.cc
file	fragment_coeff.cc
file	frzcpi.cc
file	frzvpi.cc
file	lib/libchkpt/geom.cc
file	grad.cc
file	ict.cc
file	libchkpt/init.cc
file	iopen.cc
file	irr_labs.cc
file	keyword.cc
file	label.cc
file	lagr.cc
file	max_am.cc
file	nallatom.cc
file	nallatom_per_fragment.cc
file	nao.cc
file	natom.cc
file	natom_per_fragment.cc
file	ncalcs.cc
file	nfragment.cc
file	nfzc.cc
file	nfzv.cc
file	nirreps.cc
file	nmo.cc
file	nprim.cc
file	nref_per_fragment.cc
file	nshell.cc
file	nso.cc
file	nsymhf.cc
file	num_unique_atom.cc
file	num_unique_shell.cc
file	openpi.cc
file	override_occ.cc
file	phase_check.cc
file	prefix.cc
file	puream.cc
file	ref.cc
file	rottype.cc
file	rref.cc
file	lib/libchkpt/scf.cc
file	shell_transm.cc
file	shells_per_am.cc
file	sloc.cc
file	sloc_new.cc
file	snuc.cc
file	snumg.cc
file	sopi.cc
file	sprim.cc
file	statespi.cc
file	stype.cc
file	sym_label.cc
file	symoper.cc
file	ua2a.cc
file	us2s.cc
file	usotao.cc
file	usotbf.cc
file	lib/libchkpt/zmat.cc
Functions
int *	chkpt_rd_am2canon_shell_order (void)
void	chkpt_wt_am2canon_shell_order (int *am2can_sh_ord, const char *key2)
int *	chkpt_rd_atom_dummy (void)
void	chkpt_wt_atom_dummy (int *atom_dummy)
int *	chkpt_rd_atom_position (void)
void	chkpt_wt_atom_position (int *atom_position)
double **	chkpt_rd_cartrep (void)
void	chkpt_wt_cartrep (double **cartrep)
double **	chkpt_rd_ccvecs (void)
void	chkpt_wt_ccvecs (double **ccvecs)
double **	chkpt_rd_cdsalc2cd (void)
void	chkpt_wt_cdsalc2cd (const double **cdsalc2cd)
int *	chkpt_rd_cdsalcpi (void)
void	chkpt_wt_cdsalcpi (const int *cdsalcpi)
int	chkpt_close (void)
int *	chkpt_rd_clsdpi (void)
void	chkpt_wt_clsdpi (int *clsdpi)
double *	chkpt_rd_contr (void)
void	chkpt_wt_contr (double *contr, const char *key2)
double **	chkpt_rd_contr_full (void)
int	chkpt_rd_disp (void)
void	chkpt_wt_disp (int disp)
int	chkpt_rd_disp_irrep (void)
void	chkpt_wt_disp_irrep (int disp_irrep)
double	chkpt_rd_e_labeled (const char *label)
void	chkpt_wt_e_labeled (const char *label, double E)
double	chkpt_rd_e_t (void)
void	chkpt_wt_e_t (double e_t)
double	chkpt_rd_eccsd (void)
void	chkpt_wt_eccsd (double eccsd)
double	chkpt_rd_ecorr (void)
void	chkpt_wt_ecorr (double ecorr)
double	chkpt_rd_efzc (void)
void	chkpt_wt_efzc (double efzc)
double	chkpt_rd_emp2 (void)
void	chkpt_wt_emp2 (double emp2)
double	chkpt_rd_enuc (void)
void	chkpt_wt_enuc (double enuc)
double	chkpt_rd_eref (void)
void	chkpt_wt_eref (double eref)
double	chkpt_rd_escf (void)
void	chkpt_wt_escf (double escf)
double	chkpt_rd_etot (void)
void	chkpt_wt_etot (double etot)
double *	chkpt_rd_evals (void)
double *	chkpt_rd_alpha_evals (void)
double *	chkpt_rd_beta_evals (void)
void	chkpt_wt_evals (double *energies)
void	chkpt_wt_alpha_evals (double *energies)
void	chkpt_wt_beta_evals (double *energies)
int	chkpt_exist (const char *keyword)
int	chkpt_exist_add_prefix (const char *keyword)
double *	chkpt_rd_exps (void)
void	chkpt_wt_exps (double *exps, const char *key2)
char **	chkpt_rd_felement (void)
void	chkpt_wt_felement (char **const label)
double **	chkpt_rd_fgeom (void)
void	chkpt_wt_fgeom (double **fgeom)
double *	chkpt_rd_fock (void)
void	chkpt_wt_fock (double *fmat)
double ***	chkpt_rd_fragment_coeff (void)
void	chkpt_wt_fragment_coeff (double ***fragment_coeff)
int *	chkpt_rd_frzcpi (void)
void	chkpt_wt_frzcpi (int *frzcpi)
int *	chkpt_rd_frzvpi (void)
void	chkpt_wt_frzvpi (int *frzvpi)
double *	chkpt_rd_grad (void)
void	chkpt_wt_grad (double *grad)
int **	chkpt_rd_ict (void)
void	chkpt_wt_ict (int **ict)
int	chkpt_init (int status)
int	chkpt_rd_iopen (void)
void	chkpt_wt_iopen (int iopen)
char **	chkpt_rd_irr_labs (void)
void	chkpt_wt_irr_labs (char **irr_labs)
char *	chkpt_rd_label (void)
void	chkpt_wt_label (char *label)
double **	chkpt_rd_lagr (void)
void	chkpt_wt_lagr (double **lagr)
double **	chkpt_rd_alpha_lagr (void)
void	chkpt_wt_alpha_lagr (double **lagr)
double **	chkpt_rd_beta_lagr (void)
void	chkpt_wt_beta_lagr (double **lagr)
int	chkpt_rd_max_am (void)
void	chkpt_wt_max_am (int max_am, const char *key2)
int	chkpt_rd_nallatom (void)
void	chkpt_wt_nallatom (int num_allatoms)
int *	chkpt_rd_nallatom_per_fragment (void)
void	chkpt_wt_nallatom_per_fragment (int *nallatom_per_fragment)
int	chkpt_rd_nao (void)
void	chkpt_wt_nao (int nao, const char *key2)
int	chkpt_rd_natom (void)
void	chkpt_wt_natom (int natom)
int *	chkpt_rd_natom_per_fragment (void)
void	chkpt_wt_natom_per_fragment (int *natom_per_fragment)
int	chkpt_rd_ncalcs (void)
int	chkpt_rd_nfragment (void)
void	chkpt_wt_nfragment (int nfragment)
int	chkpt_rd_nfzc (void)
void	chkpt_wt_nfzc (int nfzc)
int	chkpt_rd_nfzv (void)
void	chkpt_wt_nfzv (int nfzv)
int	chkpt_rd_nirreps (void)
void	chkpt_wt_nirreps (int nirreps)
int	chkpt_rd_nmo (void)
void	chkpt_wt_nmo (int nmo)
int	chkpt_rd_nprim (void)
void	chkpt_wt_nprim (int nprim, const char *key2)
int *	chkpt_rd_nref_per_fragment (void)
void	chkpt_wt_nref_per_fragment (int *nref_per_fragment)
int	chkpt_rd_nshell (void)
void	chkpt_wt_nshell (int nshell, const char *key2)
int	chkpt_rd_nso (void)
void	chkpt_wt_nso (int nso, const char *key2)
int	chkpt_rd_nsymhf (void)
void	chkpt_wt_nsymhf (int nsymhf)
int	chkpt_rd_num_unique_atom (void)
void	chkpt_wt_num_unique_atom (int nunique)
int	chkpt_rd_num_unique_shell (void)
void	chkpt_wt_num_unique_shell (int nunique, const char *key2)
int	chkpt_rd_override_occ (void)
void	chkpt_wt_override_occ (int override)
int	chkpt_rd_phase_check (void)
void	chkpt_wt_phase_check (int pcheck)
char *	chkpt_rd_prefix (void)
void	chkpt_wt_prefix (const char *prefix)
void	chkpt_set_prefix (const char *prefix)
void	chkpt_commit_prefix (void)
void	chkpt_reset_prefix (void)
char *	chkpt_get_prefix (void)
int	chkpt_rd_puream (void)
void	chkpt_wt_puream (int puream, const char *key2)
int	chkpt_rd_ref (void)
void	chkpt_wt_ref (int refnum)
int	chkpt_rd_rot_symm_num (void)
void	chkpt_wt_rot_symm_num (int rot_symm_num)
int	chkpt_rd_rottype (void)
void	chkpt_wt_rottype (int rottype)
double **	chkpt_rd_rref (void)
void	chkpt_wt_rref (double **Rref)
double **	chkpt_rd_scf (void)
double **	chkpt_rd_alpha_scf (void)
double **	chkpt_rd_beta_scf (void)
void	chkpt_wt_scf (double **scf)
void	chkpt_wt_alpha_scf (double **scf)
void	chkpt_wt_beta_scf (double **scf)
double **	chkpt_rd_scf_irrep (int irrep)
double **	chkpt_rd_alpha_scf_irrep (int irrep)
double **	chkpt_rd_beta_scf_irrep (int irrep)
void	chkpt_wt_scf_irrep (double **scf, int irrep)
void	chkpt_wt_alpha_scf_irrep (double **scf, int irrep)
void	chkpt_wt_beta_scf_irrep (double **scf, int irrep)
int **	chkpt_rd_shell_transm (void)
void	chkpt_wt_shell_transm (int **shell_transm, const char *key2)
int *	chkpt_rd_shells_per_am (void)
void	chkpt_wt_shells_per_am (int *shells_per_am, const char *key2)
int *	chkpt_rd_sloc (void)
void	chkpt_wt_sloc (int *sloc, const char *key2)
int *	chkpt_rd_snuc (void)
void	chkpt_wt_snuc (int *snuc, const char *key2)
int *	chkpt_rd_snumg (void)
void	chkpt_wt_snumg (int *snumg, const char *key2)
int *	chkpt_rd_sopi (void)
void	chkpt_wt_sopi (int *sopi, const char *key2)
int *	chkpt_rd_sprim (void)
void	chkpt_wt_sprim (int *sprim, const char *key2)
int *	chkpt_rd_statespi (void)
void	chkpt_wt_statespi (int *statespi)
int *	chkpt_rd_stype (void)
void	chkpt_wt_stype (int *stype, const char *key2)
char *	chkpt_rd_sym_label (void)
void	chkpt_wt_sym_label (char *sym_label)
int *	chkpt_rd_symoper (void)
void	chkpt_wt_symoper (int *symoper)
int *	chkpt_rd_ua2a (void)
int *	chkpt_rd_us2s (void)
void	chkpt_wt_us2s (int *us2s, const char *key2)
double **	chkpt_rd_usotao (void)
void	chkpt_wt_usotao (double **usotao, const char *key2)
double **	chkpt_rd_usotbf (void)
void	chkpt_wt_usotbf (double **usotbf, const char *key2)
struct z_entry *	chkpt_rd_zmat (void)
void	chkpt_wt_zmat (struct z_entry *z_geom)
int *	psi::Chkpt::rd_am2canon_shell_order (const char *key2="")
void	psi::Chkpt::wt_am2canon_shell_order (int *, const char *key2="")

---

Detailed Description

---

Function Documentation

int chkpt_close

(

void

)

chkpt_close() closes up the checkpoint file.

Parameters: none, but chkpt_init must already have been called for this to work.

Returns: none

void chkpt_commit_prefix

(

void

)

void chkpt_commit_prefix() Writes the default chkpt prefix from global memory into the chkpt file.

arguments: none

returns: none

int chkpt_exist

(

const char *

keyword

)

chkpt_exist(): Checks to see if entry already exists in chkpt file. Note this function should be called only by functions in the chkpt library, as the calling function prepends the prefix.

takes no arguments.

returns: 1 if entry exists, 0 otherwise

int chkpt_exist_add_prefix

(

const char *

keyword

)

chkpt_exist_add_prefix(): Checks to see if entry already exists in chkpt file. This is like chkpt_exist() but it prepends the prefix automatically, so it should be ok to call by functions outside the libchkpt library.

Parameters:

keyword

= keyword to look for (not including the prefix)

returns: 1 if entry exists, 0 otherwise

char* chkpt_get_prefix

(

void

)

char * chkpt_get_prefix() Returns a copy of the current chkpt prefix default stored in global memory.

arguments: none

returns: prefix = the current global prefix

int chkpt_init

(

int

status

)

chkpt_init() Initializes the checkpoint file for other chkpt_ functions to perform their duties.

arguments: int status: boolean indicating if the chkpt file should be initialized (PSIO_OPEN_NEW) or the old chkpt file should be used (PSIO_OPEN_OLD).

returns: zero. Perhaps this will change some day.

double* chkpt_rd_alpha_evals

(

void

)

chkpt_rd_alpha_evals(): Reads in the SCF alpha orbital energies for UHF.

takes no arguments.

returns: double *evals an array of _all_ of the alpha SCF eigenvalues, ordered by irrep, and by increasing energy within each irrep. (i.e. for sto water, the four a1 eigenvalues all come first, and those four are ordered from lowest energy to highest energy, followed by the single b1 eigenvalue, etc.)

double** chkpt_rd_alpha_lagr

(

void

)

chkpt_rd_alpha_lagr(): Reads in the alpha MO lagrangian matrix for UHF.

Parameters: none

Returns: double **lagr, a matrix nmo by nmo.

double** chkpt_rd_alpha_scf

(

void

)

chkpt_rd_alpha_scf(): Reads in the full alpha SCF eigenvector matrix for UHF

takes no arguments.

returns: double **scf = This rectangular matrix has dimensions nso by nmo (see: rd_nmo()). For STO water, scf_vector would come out looking something like the following:

*** *** *** *** 0.0 0.0 0.0 *** *** *** *** 0.0 0.0 0.0 *** *** *** *** 0.0 0.0 0.0 *** *** *** *** 0.0 0.0 0.0 0.0 0.0 0.0 0.0 *** 0.0 0.0 0.0 0.0 0.0 0.0 0.0 *** *** 0.0 0.0 0.0 0.0 0.0 *** ***

where the *** represent the non-zero values, and the 0.0 entries represent (double)0.

double** chkpt_rd_alpha_scf_irrep

(

int

irrep

)

chkpt_rd_alpha_scf_irrep(): Reads a single irrep of the alpha SCF eigenvectors for UHF.

Parameters:

irrep

= The desired irreducible representation.

returns: double **scf = A rectangualr sopi[irrep] by orbspi[irrep] matrix.

int* chkpt_rd_am2canon_shell_order

(

void

)

int *chkpt_rd_am2canon_shell_order()

Reads in the mapping array from the am-ordered to the canonical (in the order of appearance) list of shells.

Returns: int *am2can_shell_order

int* chkpt_rd_atom_dummy

(

void

)

chkpt_rd_atom_dummy()

Reads the array of flags which indicate whether the atom in full_geom is dummy

Parameters: none

Returns: atom_dummy = array of integers nallatom long.

int* chkpt_rd_atom_position

(

void

)

int *chkpt_rd_atom_position()

Reads in symmetry positions of atoms: Possible values are as follows: 1 - atom in general position 2 - atom on c2z axis 4 - atom on c2y axis 8 - atom on c2x axis 16 - atom in the inversion center 32 - atom in the sigma_xy plane 64 - atom in the sigma_xz plane 128 - atom in the sigma_yz plane This data is sufficient to define stabilizers of the nuclei.

Returns: int *atom_position, an array of symmetry positions of atoms

double* chkpt_rd_beta_evals

(

void

)

chkpt_rd_beta_evals(): Reads in the SCF beta orbital energies for UHF.

takes no arguments.

returns: double *evals an array of _all_ of the beta SCF eigenvalues, ordered by irrep, and by increasing energy within each irrep. (i.e. for sto water, the four a1 eigenvalues all come first, and those four are ordered from lowest energy to highest energy, followed by the single b1 eigenvalue, etc.)

double** chkpt_rd_beta_lagr

(

void

)

chkpt_rd_beta_lagr(): Reads in the beta MO lagrangian matrix for UHF.

takes no arguments.

returns: double **lagr a matrix nmo by nmo.

double** chkpt_rd_beta_scf

(

void

)

chkpt_rd_beta_scf(): Reads in the full beta SCF eigenvector matrix for UHF.

takes no arguments.

returns: double **scf = This rectangular matrix has dimensions nso by nmo (see: rd_nmo()). For STO water, scf_vector would come out looking something like the following:

*** *** *** *** 0.0 0.0 0.0 *** *** *** *** 0.0 0.0 0.0 *** *** *** *** 0.0 0.0 0.0 *** *** *** *** 0.0 0.0 0.0 0.0 0.0 0.0 0.0 *** 0.0 0.0 0.0 0.0 0.0 0.0 0.0 *** *** 0.0 0.0 0.0 0.0 0.0 *** ***

where the *** represent the non-zero values, and the 0.0 entries represent (double)0.

double** chkpt_rd_beta_scf_irrep

(

int

irrep

)

chkpt_rd_beta_scf_irrep(): Reads a single irrep of the beta SCF eigenvectors for UHF.

Parameters:

irrep

= The desired irreducible representation.

returns: double **scf = A rectangualr sopi[irrep] by orbspi[irrep] matrix.

double** chkpt_rd_cartrep

(

void

)

chkpt_rd_cartrep(): Reads the point group representation in the basis of cartesian unit vectors.

Parameters: none

Returns: double **cartrep a vector of block matrices of doubles. Each row corresponds to a particular symmetry operation, each column is a 3x3 block matrix.

double** chkpt_rd_ccvecs

(

void

)

chkpt_rd_ccvecs()

Reads in a matrix, rows of which are ALPHA (ccvecs[0]) and BETA (ccvecs[1]) matrices of coupling coefficients for open shells stored in lower triangular form. Coupling coefficients are defined NOT as in C.C.J.Roothaan Rev. Mod. Phys. 32, 179 (1960) as it's stated in the manual pages for CSCF, but according to Pitzer (...) and are **different** from those in Yamaguchi, Osamura, Goddard, and Schaefer's book "Analytic Derivative Methods in Ab Initio Molecular Electronic Structure Theory".

The relationship between Pitzer's and Yamaguchi's conventions are follows : ALPHA = 1-2*a , BETA = -1-4*b , where a and b are alpha's and beta's for open shells defined on pp. 69-70 of Dr. Yamaguchi's book.

Parameters: none

Returns: double **ccvecs, a matrix 2 by abs(IOPEN) rows of which are coupling coefficient matrices for open-shells in packed form.

double** chkpt_rd_cdsalc2cd

(

void

)

chkpt_rd_cdsalc2cd(): Read in (normalized) SALCs of cartesian displacements

Parameters: none

Returns: cdsalc2cd = A natom*3 by natom*3 blocked matrix of doubles. Columns correpond to symmetry-blocked SALCs

int* chkpt_rd_cdsalcpi

(

void

)

chkpt_rd_cdsalcpi(): Read in number of SALCs per irrep

Parameters: none

Returns: cdsalcpi = An array of nirreps integers.

int* chkpt_rd_clsdpi

(

void

)

chkpt_rd_clsdpi(): Reads in the number of closed-shell orbitals in each irrep.

Parameters: none

Returns: int *clsdpi, an array which has an element for each irrep of the point group of the molecule (n.b. not just the ones with a non-zero number of basis functions). each element contains the number of closed-shell orbitals for that irrep.

double* chkpt_rd_contr

(

void

)

chkpt_rd_contr(): Reads in the normalized contraction coefficients.

Parameters: none

Returns: double *contr Normalized contraction coefficients are returned as an array of doubles. In the checkpoint file they are stored as a matrix MAXANGMOM by the total number of primitives nprim, but each primitive Gaussian contributes to only one shell (and one basis function, of course), so most of these values are zero and not returned.

double** chkpt_rd_contr_full

(

void

)

chkpt_rd_contr_full(): Reads in the normalized contraction coefficients.

Parameters: none

Returns: double **contr, Normalized contraction coefficients are returned as a matrix of doubles.

int chkpt_rd_disp

(

void

)

chkpt_rd_disp(): Reads in the current geometry displacement number.

Parameters: none

not used by OPTKING; used by anybody else ???

Returns: int disp, the current geometry displacement number

int chkpt_rd_disp_irrep

(

void

)

int chkpt_rd_disp_irrep()

Reads in the irrep of the current displaced geometry assuming Cotton ordering of irreps - to be used by input to determine docc and socc

Returns: disp_irrep = irrep of current displaced geometry

double chkpt_rd_e_labeled

(

const char *

label

)

chkpt_rd_e_labeled(): Reads in an energy with a given label

arguments:

Parameters:

char

* label

returns: double E, the energy

double chkpt_rd_e_t

(

void

)

chkpt_rd_e_t(): Reads in the (T) contribution to total energy.

takes no arguments.

returns: double e_t the (T) energy.

double chkpt_rd_eccsd

(

void

)

chkpt_rd_eccsd(): Reads in the CCSD contribution to total energy.

takes no arguments.

returns: double eccsd the CCSD energy.

double chkpt_rd_ecorr

(

void

)

chkpt_rd_ecorr(): Reads in the correlated energy.

takes no arguments.

returns: e_corr = the correlated energy. To get some information (a label) on the type of correlated wavefunction used to get this energy, see rd_corr_lab().

double chkpt_rd_efzc

(

void

)

chkpt_rd_efzc(): Reads in the frozen-core energy.

takes no arguments.

returns: double efzc the frozen-core energy.

double chkpt_rd_emp2

(

void

)

chkpt_rd_emp2(): Reads in the MP2 contribution to total energy.

takes no arguments.

returns: double emp2 the MP2 energy.

double chkpt_rd_enuc

(

void

)

chkpt_rd_enuc(): Reads in the nuclear repulsion energy

takes no arguments.

returns: double enuc the nuclear repulsion energy.

double chkpt_rd_eref

(

void

)

chkpt_rd_eref(): Reads in the reference energy.

takes no arguments.

returns: double eref the reference energy.

double chkpt_rd_escf

(

void

)

chkpt_rd_escf(): Reads in the scf energy.

takes no arguments.

returns: double escf the scf energy.

double chkpt_rd_etot

(

void

)

chkpt_rd_etot(): Reads in the total energy.

takes no arguments.

returns: double etot the total energy.

double* chkpt_rd_evals

(

void

)

chkpt_rd_evals(): Reads in the SCF orbital energies for RHF/ROHF.

takes no arguments.

returns: double *evals an array of _all_ of the SCF eigenvalues, ordered by irrep, and by increasing energy within each irrep. (i.e. for sto water, the four a1 eigenvalues all come first, and those four are ordered from lowest energy to highest energy, followed by the single b1 eigenvalue, etc.)

double* chkpt_rd_exps

(

void

)

chkpt_rd_exps(): Reads in the exponents of the primitive Gaussian functions.

takes no arguments.

returns: double *exps The exponents are returned as an array of doubles.

char** chkpt_rd_felement

(

void

)

chkpt_rd_felement(): Reads in element labels including dummy atoms

takes no arguments.

returns: char **label element label matrix

double** chkpt_rd_fgeom

(

void

)

chkpt_rd_fgeom(): Reads in full cartesian geometry including dummy atoms

takes no arguments. returns: double **full_geom;

double* chkpt_rd_fock

(

void

)

chkpt_rd_fock(): Reads in the Fock Matrix

takes no arguments.

returns: double *fmat an array lower triangle closed shell fock matrix ordered by irrep.

double*** chkpt_rd_fragment_coeff

(

void

)

chkpt_rd_fragment_coeff(): Reads in the coefficients specifying reference points for molecular fragments

takes no arguments.

returns: double ***fragment_coeff[fragment][reference point][atom in fragment]

int* chkpt_rd_frzcpi

(

void

)

chkpt_rd_frzcpi(): Reads in the number of frozen doubly occupied molecular orbitals in each irrep.

takes no arguments.

returns: int *frzcpi an array which has an element for each irrep of the point group of the molecule (n.b. not just the ones with a non-zero number of basis functions). each element contains the number of frozen doubly occupied molecular orbitals for that irrep. Also, see chkpt_rd_sopi().

int* chkpt_rd_frzvpi

(

void

)

chkpt_rd_frzvpi(): Reads in the number of frozen unoccupied molecular orbitals in each irrep.

takes no arguments.

returns: int *frzvpi an array which has an element for each irrep of the point group of the molecule (n.b. not just the ones with a non-zero number of basis functions). each element contains the number of frozen unoccupied molecular orbitals for that irrep. See also chkpt_rd_sopi().

double* chkpt_rd_grad

(

void

)

chkpt_rd_grad(): Reads the energy gradient WRT nuclear coordinates

takes no arguments.

returns: grad = a vector of doubles natom*3 elements long, e.g. grad[0] = gradient wrt x coordinate of atom 0 grad[1] = gradient wrt y coordinate of atom 0 grad[8] = gradient wrt z coordinate of atom 2

int** chkpt_rd_ict

(

void

)

chkpt_rd_ict(): Reads the transformation properties of the nuclei under the operations allowed for the particular symmetry point group in which the molecule is considered.

takes no arguments.

returns: ict = a matrix of integers. Each row corresponds to a particular symmetry operation, while each column corresponds to a particular atom. The value of ict[2][1], then, should be interpreted in the following manner: under the third symmetry operation of the relavant point group, the second atom is placed in the location originally occupied by the atom with the index ict[2][1].

int chkpt_rd_iopen

(

void

)

int chkpt_rd_iopen() Reads in dimensionality of ALPHA and BETA vectors of two-electron coupling coefficients for open shells.

Note : IOPEN = MM * (MM + 1), where MM is the total number of irreps containing singly occupied orbitals.

returns: iopen = dimensionality of ALPHA and BETA vectors of coupling coefficients for open shells.

char** chkpt_rd_irr_labs

(

void

)

chkpt_rd_irr_labs(): Read in the symmetry labels for all irreps in the point group in which the molecule is considered.

takes no arguments.

returns: irr_labs = an array of labels (strings) which denote the irreps for the point group in which the molecule is considered, _regardless_ of whether there exist any symmetry orbitals which transform as that irrep.

char* chkpt_rd_label

(

void

)

chkpt_rd_label(): Reads the main chkpt label.

takes no arguments.

returns: pointer to the checkpoint label

double** chkpt_rd_lagr

(

void

)

chkpt_rd_lagr(): Reads in the MO lagrangian matrix for RHF/ROHF.

Parameters: none

Returns: double **lagr, a matrix nmo by nmo.

int chkpt_rd_max_am

(

void

)

int chkpt_rd_max_am() Reads in the maximum orbital quantum number of AOs in the basis.

Returns: max_am = (0 corresponds to s-functions, 1 - to up to p-functions, etc.)

int chkpt_rd_nallatom

(

void

)

chkpt_rd_nallatom()

Reads number of all atoms (including dummy atoms)

Parameters: none

Returns: nallatom = number of all atoms (including dummies).

int* chkpt_rd_nallatom_per_fragment

(

void

)

chkpt_rd_nallatom_per_fragment(): Reads in the number of frozen doubly occupied molecular orbitals in each irrep.

takes no arguments.

returns: int *nallatom_per_fragment an array which has an element for each irrep of the point group of the molecule (n.b. not just the ones with a non-zero number of basis functions). each element contains the number of frozen doubly occupied molecular orbitals for that irrep. Also, see chkpt_rd_sopi().

int chkpt_rd_nao

(

void

)

int chkpt_rd_nao() Reads in the total number of atomic orbitals.

Parameters: none Returns: nao = total number of atomic orbitals.

int chkpt_rd_natom

(

void

)

int chkpt_rd_natom() Reads in the total number of atoms.

Parameters: none

Returns: natom = total number of atoms.

int* chkpt_rd_natom_per_fragment

(

void

)

chkpt_rd_natom_per_fragment(): Reads in the number of frozen doubly occupied molecular orbitals in each irrep.

takes no arguments.

returns: int *natom_per_fragment an array which has an element for each irrep of the point group of the molecule (n.b. not just the ones with a non-zero number of basis functions). each element contains the number of frozen doubly occupied molecular orbitals for that irrep. Also, see chkpt_rd_sopi().

int chkpt_rd_ncalcs

(

void

)

int chkpt_rd_ncalcs() Reads in the total number of HF wave functions.

returns: ncalcs = total number of HF wave functions in checkpoint

int chkpt_rd_nfragment

(

void

)

int chkpt_rd_nfragment() Reads in the total number of irreducible representations in the point group in which the molecule is being considered.

returns: nfragment = total number of irreducible representations.

int chkpt_rd_nfzc

(

void

)

int chkpt_rd_nfzc() Reads in the total number of frozen doubly occupied molecular orbitals.

returns: nfzc = total number of frozen doubly occupied molecular orbitals.

int chkpt_rd_nfzv

(

void

)

int chkpt_rd_nfzv() Reads in the total number of frozen unoccupied molecular orbitals.

returns: nfzv = total number of frozen unoccupied molecular orbitals.

int chkpt_rd_nirreps

(

void

)

int chkpt_rd_nirreps() Reads in the total number of irreducible representations in the point group in which the molecule is being considered.

returns: nirreps = total number of irreducible representations.

int chkpt_rd_nmo

(

void

)

int chkpt_rd_nmo() Reads in the total number of molecular orbitals.

returns: nmo = total number of molecular orbitals.

int chkpt_rd_nprim

(

void

)

int chkpt_rd_nprim() Reads in the total number of primitive Gaussian functions (only primitives of symmetry independent atoms are taken into account!).

returns: nprim = total number of primitive Gaussian functions.

int* chkpt_rd_nref_per_fragment

(

void

)

chkpt_rd_nref_per_fragment(): Reads in the number of frozen doubly occupied molecular orbitals in each irrep.

takes no arguments.

returns: int *nref_per_fragment an array which has an element for each irrep of the point group of the molecule (n.b. not just the ones with a non-zero number of basis functions). each element contains the number of frozen doubly occupied molecular orbitals for that irrep. Also, see chkpt_rd_sopi().

int chkpt_rd_nshell

(

void

)

int chkpt_rd_nshell() Reads in the total number of shells. For example, DZP basis for carbon atom (9s/4s,5p/2p,1d/1d) has total 15 basis functions, 15 primitives, and 7 shells. Shells of all atoms are counted (compare nprim).

returns: nshell = total number of shells.

int chkpt_rd_nso

(

void

)

int chkpt_rd_nso() Reads in the total number of SOs.

returns: nso = total number of symmetry-adapted basis functions.

int chkpt_rd_nsymhf

(

void

)

int chkpt_rd_nsymhf() Reads in the total number of irreps in the point group in which the molecule is being considered which have non-zero number of basis functions.

returns: nirreps = total number of irreducible representations with a non-zero number of basis functions. For STO or DZ water, for example, this is three, even though nirreps is 4 (see rd_nirreps()).

int chkpt_rd_num_unique_atom

(

void

)

int chkpt_rd_num_unique_atom() Reads in the number of symmetry unique atoms.

returns: nunique = number of symmetry unique atoms.

int chkpt_rd_num_unique_shell

(

void

)

int chkpt_rd_num_unique_shell() Reads in the number of symmetry unique shells.

returns: nunique = number of symmetry unique shells.

int chkpt_rd_override_occ

(

void

)

chkpt_rd_override_occ(): Reads flag which tells cscf to ignore docc/socc vectors and use occupations in chkpt file instead

takes no arguments.

returns: 1 if chkpt occupations should be forced; 0 otherwise

int chkpt_rd_phase_check

(

void

)

int chkpt_rd_phase_check()

Reads a boolean flag indicating whether the SCF code was able to correct the phases of the molecular orbitals relative to the guess orbitals. This is important for restarting correlated wfn calculations from earlier vectors.

arguments: none

returns: pcheck = Phase check flag (1 if phase has been checked, else 0)

char* chkpt_rd_prefix

(

void

)

char *chkpt_rd_prefix() Reads the global default chkpt prefix keyword stored in the CHKPT file.

returns: the prefix string

int chkpt_rd_puream

(

void

)

int chkpt_rd_puream() Reads whether cartesian or spherical harmonics are used (Psi is currently limited to only using one type of functions at a time)

returns: 1 (harmonics) or 0 (cartesian)

int chkpt_rd_ref

(

void

)

int chkpt_rd_ref() Reads the reference type from the flag in checkpoint 0 = RHF | 1 = UHF | 2 = ROHF | 3 = TCSCF

returns: refnum = number indicating the reference.

int chkpt_rd_rot_symm_num

(

void

)

int chkpt_rd_rot_symm_num() Reads the rotational symmetry number.

returns: rot_symm_num = rotational symmetry number

int chkpt_rd_rottype

(

void

)

int chkpt_rd_rottype() Reads in type of the rigid rotor molecule represents.

returns: rottype = type of rigid rotor. Allowed values are: 0 - asymmetric top 1 - symmetric top 2 - spherical top 3 - linear molecule 6 - atom

double** chkpt_rd_rref

(

void

)

chkpt_rd_rref() Reads in a 3x3 matrix used to rotate back to the reference frame.

takes no arguments.

returns: rref = A 3x3 matrix describing the rotation back to the reference frame. The reference frame is a coordinate system defined by the "raw" geometry specification (either Z-matrix or geometry array in input.dat or chkpt). Can be used to transform quantities corresponding to different but similar calculations (gradients at displaced geometries) to a common frame.

double** chkpt_rd_scf

(

void

)

chkpt_rd_scf(): Reads in the full SCF eigenvector matrix for RHF/ROHF.

takes no arguments.

returns: double **scf = This rectangular matrix has dimensions nso by nmo (see: rd_nmo()). For STO water, scf_vector would come out looking something like the following:

*** *** *** *** 0.0 0.0 0.0 *** *** *** *** 0.0 0.0 0.0 *** *** *** *** 0.0 0.0 0.0 *** *** *** *** 0.0 0.0 0.0 0.0 0.0 0.0 0.0 *** 0.0 0.0 0.0 0.0 0.0 0.0 0.0 *** *** 0.0 0.0 0.0 0.0 0.0 *** ***

where the *** represent the non-zero values, and the 0.0 entries represent (double)0.

double** chkpt_rd_scf_irrep

(

int

irrep

)

chkpt_rd_scf_irrep(): Reads a single irrep of the SCF eigenvectors for RHF/ROHF.

Parameters:

irrep

= The desired irreducible representation.

returns: double **scf A rectangualr sopi[irrep] by orbspi[irrep] matrix.

int** chkpt_rd_shell_transm

(

void

)

chkpt_rd_shell_transm(): Read in a matrix of nshell*nirreps integers that contains symmetry information.

takes no arguments.

returns: shell_transm = matrix of nshell*nirrpes ints w/ symmetry info

int* chkpt_rd_shells_per_am

(

void

)

int *chkpt_rd_shells_per_am() Reads in the numbers of shells of each angular momentum.

returns: shells_per_am = array of shells per angular momentum

int* chkpt_rd_sloc

(

void

)

chkpt_rd_sloc(): Read in an array of the numbers of the first AO from the shells.

takes no arguments.

returns: sloc = An array nshell long of the numbers of the first AOs from the shells.

int* chkpt_rd_snuc

(

void

)

chkpt_rd_snuc(): Reads in array of the nuclei numbers shells belong to.

takes no arguments.

returns: snuc = an array of the nuclei numbers to which shells belong to.

int* chkpt_rd_snumg

(

void

)

chkpt_rd_snumg()

Reads in array of the numbers of the primitive Gaussians in shells.

takes no arguments.

returns: snumg = Reads in array of the numbers of the primitive Gaussians in shells

int* chkpt_rd_sopi

(

void

)

chkpt_rd_sopi() Reads in the number of symmetry orbitals in each irrep.

takes no arguments.

returns: sopi = an array which has an element for each irrep of the point group of the molecule (n.b. not just the ones with a non-zero number of basis functions). each element contains the number of symmetry orbitals for that irrep. Also, see chkpt_rd_orbspi().

int* chkpt_rd_sprim

(

void

)

chkpt_rd_sprim(): Reads in array of the numbers of first primitives from the shells.

takes no arguments.

returns: sprim = an array of the numbers of first primitives from the shells.

int* chkpt_rd_statespi

(

void

)

chkpt_rd_statespi(): Reads in the number of excited-states for each irrep.

takes no arguments.

returns: int *statespi an array which has an element for each irrep of the point group of the molecule (n.b. not just the ones with a non-zero number of basis functions). each element contains the number of excited states of that irrep to be studied.

int* chkpt_rd_stype

(

void

)

chkpt_rd_stype(): Reads in an array of the angular momentum numbers of the shells.

takes no arguments.

returns: stype = an array of the angular momentum numbers of the shells

char* chkpt_rd_sym_label

(

void

)

chkpt_rd_sym_label(): Reads in the symmetry label.

takes no arguments.

returns: symmetry = symmetry label.

int* chkpt_rd_symoper

(

void

)

int *chkpt_rd_symoper() Reads in the mapping array between "canonical" ordering of symmetry operations in the point group and the one defined in symmetry.h

returns: symoper = Array nirrep long

int* chkpt_rd_ua2a

(

void

)

int *chkpt_rd_ua2a() Reads in a mapping array from the symmetry-unique atom list to the full atom list

returns: ua2a = Read in an array num_unique_atom long

int* chkpt_rd_us2s

(

void

)

int *chkpt_rd_us2s() Read in a mapping array betwen unique shell and full shell lists

returns: us2s = Read in an array num_unique_shell

double** chkpt_rd_usotao

(

void

)

chkpt_rd_usotao(): Read in the SO to AO transformation matrix

takes no arguments.

returns: usotao = A num_so by num_ao matrix of doubles

double** chkpt_rd_usotbf

(

void

)

chkpt_rd_usotbf(): Reads in the SO to basis functions transformation matrix

takes no arguments.

returns: usotbf = Read in a num_so by num_so matrix of doubles

struct z_entry* chkpt_rd_zmat

(

void

)

[read]

chkpt_rd_zmat(): Reads in the z_matrix.

takes no arguments.

returns: z_geom = An array natom long which contains a z_entry struct for each atom

void chkpt_reset_prefix

(

void

)

void chkpt_reset_prefix() Sets the chkpt prefix in global memory back to its default. At present this is a null string.

arguments: none

returns: none

void chkpt_set_prefix

(

const char *

prefix

)

void chkpt_set_prefix() Sets the default chkpt prefix in global memory. After this is set, it is intended that all chkpt_rd_() and chkpt_wt_() calls will use this prefix for psio keyword strings.

Parameters:

prefix

= the prefix string

returns: none

void chkpt_wt_alpha_evals

(

double *

energies

)

chkpt_wt_alpha_evals(): Writes the SCF alpha orbital energies for UHF.

arguments:

Parameters:

evals

= an array of _all_ of the alpha SCF eigenvalues, ordered by irrep, and by increasing energy within each irrep. (i.e. for sto water, the four a1 eigenvalues all come first, and those four are ordered from lowest energy to highest energy, followed by the single b1 eigenvalue, etc.)

returns: none

void chkpt_wt_alpha_lagr

(

double **

lagr

)

chkpt_wt_alpha_lagr(): Writes the alpha MO lagrangian matrix for UHF.

Parameters:

lagr

= Lagrangian matrix of size nmo by nmo.

returns: none

void chkpt_wt_alpha_scf

(

double **

scf

)

chkpt_wt_alpha_scf(): Writes the full alpha SCF eigenvector matrix for UHF.

Parameters:

scf

= This rectangular matrix has dimensions nso by nmo (see: rd_nmo()). For STO water, scf_vector would come out looking something like the following:

*** *** *** *** 0.0 0.0 0.0 *** *** *** *** 0.0 0.0 0.0 *** *** *** *** 0.0 0.0 0.0 *** *** *** *** 0.0 0.0 0.0 0.0 0.0 0.0 0.0 *** 0.0 0.0 0.0 0.0 0.0 0.0 0.0 *** *** 0.0 0.0 0.0 0.0 0.0 *** ***

where the *** represent the non-zero values, and the 0.0 entries represent (double)0.

returns: none

NOTE: The input scf matrix must occupy a contiguous block of nmo x nso memory. Use matrix<double>() to allocate space for the matrix.

void chkpt_wt_alpha_scf_irrep	(	double **	scf,
		int	irrep
	)

chkpt_wt_alpha_scf_irrep(): Writes a single irrep of the alpha SCF eigenvectors for RHF/ROHF.

Parameters:

irrep

= The desired irreducible representation.

returns: double **scf = A rectangualr sopi[irrep] by orbspi[irrep] matrix.

void chkpt_wt_am2canon_shell_order	(	int *	am2can_sh_ord,
		const char *	key2
	)

void chkpt_wt_am2canon_shell_order()

Writes out the mapping array from the am-ordered to the canonical (in the order of appearance) list of shells.

Parameters:

am2can_shell_order

= array to store the mapping array

Returns: none

void chkpt_wt_atom_dummy

(

int *

atom_dummy

)

chkpt_wt_atom_dummy()

Writes the array of flags which indicate whether the atom in full_geom is dummy

Parameters:

atom_dummy

= array of integers nallatom long.

Returns: none

void chkpt_wt_atom_position

(

int *

atom_position

)

chkpt_wt_atom_position()

Writes out symmetry positions of atoms: Possible values are as follows: 1 - atom in general position 2 - atom on c2z axis 4 - atom on c2y axis 8 - atom on c2x axis 16 - atom in the inversion center 32 - atom in the sigma_xy plane 64 - atom in the sigma_xz plane 128 - atom in the sigma_yz plane This data is sufficient to define stabilizers of the nuclei.

Parameters:

atom_position

= an array of symmetry positions of atoms

Returns: none

void chkpt_wt_beta_evals

(

double *

energies

)

chkpt_wt_beta_evals(): Writes the SCF beta orbital energies for UHF.

arguments:

Parameters:

evals

= an array of _all_ of the beta SCF eigenvalues, ordered by irrep, and by increasing energy within each irrep. (i.e. for sto water, the four a1 eigenvalues all come first, and those four are ordered from lowest energy to highest energy, followed by the single b1 eigenvalue, etc.)

returns: none

void chkpt_wt_beta_lagr

(

double **

lagr

)

chkpt_wt_beta_lagr(): Writes the beta MO lagrangian matrix for UHF.

Parameters:

lagr

= Lagrangian matrix of size nmo by nmo.

returns: none

void chkpt_wt_beta_scf

(

double **

scf

)

chkpt_wt_beta_scf(): Writes the full beta SCF eigenvector matrix for UHF.

Parameters:

scf

= This rectangular matrix has dimensions nso by nmo (see: rd_nmo()). For STO water, scf_vector would come out looking something like the following:

*** *** *** *** 0.0 0.0 0.0 *** *** *** *** 0.0 0.0 0.0 *** *** *** *** 0.0 0.0 0.0 *** *** *** *** 0.0 0.0 0.0 0.0 0.0 0.0 0.0 *** 0.0 0.0 0.0 0.0 0.0 0.0 0.0 *** *** 0.0 0.0 0.0 0.0 0.0 *** ***

where the *** represent the non-zero values, and the 0.0 entries represent (double)0.

returns: none

NOTE: The input scf matrix must occupy a contiguous block of nmo x nso memory. Use matrix<double>() to allocate space for the matrix.

void chkpt_wt_beta_scf_irrep	(	double **	scf,
		int	irrep
	)

chkpt_wt_beta_scf_irrep(): Writes a single irrep of the beta SCF eigenvectors for RHF/ROHF.

Parameters:

irrep

= The desired irreducible representation.

returns: double **scf = A rectangualr sopi[irrep] by orbspi[irrep] matrix.

void chkpt_wt_cartrep

(

double **

cartrep

)

chkpt_wt_cartrep(): Writes the point group representation in the basis of cartesian unit vectors.

Parameters:

cartrep

= a vector of block matrices of doubles. Each row corresponds to a particular symmetry operation, each column is a 3x3 block matrix.

Returns: none

void chkpt_wt_ccvecs

(

double **

ccvecs

)

chkpt_wt_ccvecs()

Writes a matrix of coupling coefficients. See the comments chkpt_rd_ccvecs() above.

Parameters:

ccvecs

= a matrix 2 by abs(IOPEN) rows of which are coupling coefficient matrices for open-shells in packed form.

Returns: none

void chkpt_wt_cdsalc2cd

(

const double **

cdsalc2cd

)

chkpt_wt_cdsalc2cd(): Writes (normalized) SALCs of cartesian displacements

Parameters:

cdsalc2cd

= A natom*3 by natom*3 blocked matrix of doubles. Columns correpond to symmetry-blocked SALCs

Returns: none

void chkpt_wt_cdsalcpi

(

const int *

cdsalcpi

)

chkpt_wt_cdsalcpi(): Writes out number of SALCs per irrep

Parameters:

cdsalcpi

= An array of nirreps integers

Returns: none

void chkpt_wt_clsdpi

(

int *

clsdpi

)

chkpt_wt_clsdpi(): Writes the number of closed-shell orbitals in each irrep.

Parameters:

clsdpi

= an array which has an element for each irrep of the point group of the molecule (n.b. not just the ones with a non-zero number of basis functions). each element contains the number of closed-shell orbitals for that irrep.

returns: none

void chkpt_wt_contr	(	double *	contr,
		const char *	key2
	)

chkpt_wt_contr(): Write out the normalized contraction coefficients.

Parameters:

contr

= The array of contraction coefficients. The ordering is that given in cints.

Returns: none

void chkpt_wt_disp

(

int

disp

)

chkpt_wt_disp(): Writes out the current geometry displacement number.

Parameters:

int

disp the current geometry displacement number

Returns: none

void chkpt_wt_disp_irrep

(

int

disp_irrep

)

void chkpt_wt_disp_irrep()

Writes the irrep of the current displaced geometry assuming Cotton ordering of irreps - to be used by input to determine docc and socc

Parameters:

disp_irrep

= irrep of current displaced geometry

Returns: none

void chkpt_wt_e_labeled	(	const char *	label,
		double	E
	)

chkpt_wt_e_labeled(): Write an energy along with a label

arguments:

Parameters:

	char	*label, the label
	double	E, the energy

returns: none

void chkpt_wt_e_t

(

double

e_t

)

chkpt_wt_e_t(): Writes out the (T) contribution to total energy.

Parameters:

e_t

= the (T) energy.

returns: none

void chkpt_wt_eccsd

(

double

eccsd

)

chkpt_wt_eccsd(): Writes out the CCSD contribution to total energy.

Parameters:

eccsd

= the CCSD energy.

returns: none

void chkpt_wt_ecorr

(

double

ecorr

)

chkpt_wt_ecorr(): Writes out the correlated energy.

Parameters:

e_corr

= the correlated energy. To get some information (a label) on the type of correlated wavefunction used to get this energy, see rd_corr_lab().

returns: none

void chkpt_wt_efzc

(

double

efzc

)

chkpt_wt_efzc(): Writes out the frozen-core energy.

Parameters:

efzc

= the frozen-core energy.

returns: none

void chkpt_wt_emp2

(

double

emp2

)

chkpt_wt_emp2(): Writes out the MP2 contribution to total energy.

Parameters:

emp2

= the MP2 energy.

returns: none

void chkpt_wt_enuc

(

double

enuc

)

chkpt_wt_enuc(): Writes out the nuclear repulsion energy

Parameters:

enuc

= the nuclear repulsion energy.

returns: none

void chkpt_wt_eref

(

double

eref

)

chkpt_wt_eref(): Writes out the reference energy.

Parameters:

double

eref = the reference energy.

returns: none

void chkpt_wt_escf

(

double

escf

)

chkpt_wt_escf(): Writes out the scf energy.

arguments:

Parameters:

double

escf the scf energy.

returns: none

void chkpt_wt_etot

(

double

etot

)

chkpt_wt_etot(): Writes out the total energy.

arguments:

Parameters:

double

etot the total energy.

returns: none

void chkpt_wt_evals

(

double *

energies

)

chkpt_wt_evals(): Writes the SCF orbital energies for UHF.

arguments:

Parameters:

evals

= an array of _all_ of the SCF eigenvalues, ordered by irrep, and by increasing energy within each irrep. (i.e. for sto water, the four a1 eigenvalues all come first, and those four are ordered from lowest energy to highest energy, followed by the single b1 eigenvalue, etc.)

returns: none

void chkpt_wt_exps	(	double *	exps,
		const char *	key2
	)

chkpt_wt_exps(): Writes out the exponents of the primitive Gaussian functions.

arguments:

Parameters:

exps

= The exponents are returned as an array of doubles.

returns: none

void chkpt_wt_felement

(

char **const

label

)

chkpt_wt_felement(): Writes out element labels including dummy atoms

arguments:

Parameters:

label

= element label matrix.

returns: none

void chkpt_wt_fgeom

(

double **

fgeom

)

chkpt_wt_fgeom(): Writes out full cartesian geometry including dummy atoms

arguments:

Parameters:

full_geom

= Matrix for cartesian coordinates

returns: none

void chkpt_wt_fock

(

double *

fmat

)

chkpt_wt_fock(): Writes the Fock Matrix

arguments:

Parameters:

evals

= an array of the lower triangle part of the fock matrix ordered by irrep.

returns: none

void chkpt_wt_fragment_coeff

(

double ***

fragment_coeff

)

chkpt_wt_fragment_coeff(): Writes out the coefficients specifying the reference points for molecular fragments

Parameters:

double

***fragment_coeff[fragment][reference point][atom in fragment] returns: none

void chkpt_wt_frzcpi

(

int *

frzcpi

)

chkpt_wt_frzcpi(): Writes the number of frozen doubly occupied molecular orbitals in each irrep

Parameters:

frzcpi

= an array which has an element for each irrep of the point group of the molecule (n.b. not just the ones with a non-zero number of basis functions). each element contains the number of frozen doubly occupied molecular orbitals for that irrep. See also chkpt_rd_sopi().

returns: none

void chkpt_wt_frzvpi

(

int *

frzvpi

)

chkpt_wt_frzvpi(): Writes the number of frozen unoccupied molecular orbitals in each irrep.

Parameters:

frzvpi

= an array which has an element for each irrep of the point group of the molecule (n.b. not just the ones with a non-zero number of basis functions). Each element contains the number of frozen unoccupied molecular orbitals for that irrep. See also chkpt_rd_sopi().

returns: none

void chkpt_wt_grad

(

double *

grad

)

chkpt_wt_grad(): Writes the energy gradient WRT nuclear coordinates

arguments:

Parameters:

grad

= a vector of doubles natom*3 elements long, e.g. grad[0] = gradient wrt x coordinate of atom 0 grad[1] = gradient wrt y coordinate of atom 0 grad[8] = gradient wrt z coordinate of atom 2

returns: none

void chkpt_wt_ict

(

int **

ict

)

chkpt_wt_ict(): Reads the transformation properties of the nuclei under the operations allowed for the particular symmetry point group in which the molecule is considered.

arguments:

Parameters:

ict

= a matrix of integers. Each row corresponds to a particular symmetry operation, while each column corresponds to a particular atom. The value of ict[2][1], then, should be interpreted in the following manner: under the third symmetry operation of the relavant point group, the second atom is placed in the location originally occupied by the atom with the index ict[2][1].

returns: none

void chkpt_wt_iopen

(

int

iopen

)

void chkpt_wt_iopen(int) Writes out the dimensionality of ALPHA and BETA vectors of two-electron coupling coefficients for open shells.

Note : IOPEN = MM * (MM + 1), where MM is the total number of irreps containing singly occupied orbitals.

arguments:

Parameters:

iopen

= dimensionality of ALPHA and BETA vectors of coupling coefficients for open shells.

void chkpt_wt_irr_labs

(

char **

irr_labs

)

chkpt_wt_irr_labs(): Write out the symmetry labels for all irreps in the point group in which the molecule is considered.

arguments:

Parameters:

irr_labs

= an array of labels (strings) which denote the irreps for the point group in which the molecule is considered, _regardless_ of whether there exist any symmetry orbitals which transform as that irrep.

void chkpt_wt_label

(

char *

label

)

chkpt_wt_label(): Writes the main chkpt label.

arguments:

Parameters:

label

= The calculation label.

returns: none

void chkpt_wt_lagr

(

double **

lagr

)

chkpt_wt_lagr(): Writes the MO lagrangian matrix for RHF/ROHF.

Parameters:

lagr

= Lagrangian matrix with dimensions nmo by nmo.

Returns: none

void chkpt_wt_max_am	(	int	max_am,
		const char *	key2
	)

void chkpt_wt_max_am() Writes out the maximum orbital quantum number of AOs in the basis.

Parameters:

max_am

= (0 corresponds to s-functions, 1 - to up to p-functions, etc.)

Returns: none

void chkpt_wt_nallatom

(

int

num_allatoms

)

chkpt_wt_nallatom()

Writes the number of all atoms (including dummy atoms)

Parameters:

Parameters:

nallatom

= number of all atoms (including dummies).

Returns: none

void chkpt_wt_nallatom_per_fragment

(

int *

nallatom_per_fragment

)

chkpt_wt_nallatom_per_fragment(): Writes the number of frozen doubly occupied molecular orbitals in each irrep

Parameters:

nallatom_per_fragment

= an array which has an element for each irrep of the point group of the molecule (n.b. not just the ones with a non-zero number of basis functions). each element contains the number of frozen doubly occupied molecular orbitals for that irrep. See also chkpt_rd_sopi().

returns: none

void chkpt_wt_nao	(	int	nao,
		const char *	key2
	)

void chkpt_wt_nao(int) Writes out the total number of atomic orbitals.

Parameters:

Parameters:

nao

= total number of atomic orbitals.

Returns: none

void chkpt_wt_natom

(

int

natom

)

void chkpt_wt_natom(int) Writes out the total number of atoms.

Parameters:

Parameters:

natom

= total number of atoms.

Returns: none

void chkpt_wt_natom_per_fragment

(

int *

natom_per_fragment

)

chkpt_wt_natom_per_fragment(): Writes the number of frozen doubly occupied molecular orbitals in each irrep

Parameters:

natom_per_fragment

= an array which has an element for each irrep of the point group of the molecule (n.b. not just the ones with a non-zero number of basis functions). each element contains the number of frozen doubly occupied molecular orbitals for that irrep. See also chkpt_rd_sopi().

returns: none

void chkpt_wt_nfragment

(

int

nfragment

)

void chkpt_wt_nfragment(int) Writes out the total number of irreducible representations in the point group in which the molecule is being considered.

Parameters:

nfragment

= total number of irreducible representations.

returns: none

void chkpt_wt_nfzc

(

int

nfzc

)

void chkpt_wt_nfzc(int) Writes out the total number of frozen doubly occupied molecular orbitals.

Parameters:

nfzc

= total number of frozen doubly occupied molecular orbitals.

void chkpt_wt_nfzv

(

int

nfzv

)

void chkpt_wt_nfzv(int) Writes out the total number of frozen unoccupied molecular orbitals.

Parameters:

nfzv

= total number of frozen unoccupied molecular orbitals.

void chkpt_wt_nirreps

(

int

nirreps

)

void chkpt_wt_nirreps(int) Writes out the total number of irreducible representations in the point group in which the molecule is being considered.

Parameters:

nirreps

= total number of irreducible representations.

returns: none

void chkpt_wt_nmo

(

int

nmo

)

void chkpt_wt_nmo(int) Writes out the total number of molecular orbitals.

Parameters:

nmo

= total number of molecular orbitals.

void chkpt_wt_nprim	(	int	nprim,
		const char *	key2
	)

void chkpt_wt_nprim(int) Writes out the total number of primitive Gaussian functions (only primitives of symmetry independent atoms are taken into account!).

Parameters:

nprim

= total number of primitive Gaussian functions.

returns: none

void chkpt_wt_nref_per_fragment

(

int *

nref_per_fragment

)

chkpt_wt_nref_per_fragment(): Writes the number of frozen doubly occupied molecular orbitals in each irrep

Parameters:

nref_per_fragment

= an array which has an element for each irrep of the point group of the molecule (n.b. not just the ones with a non-zero number of basis functions). each element contains the number of frozen doubly occupied molecular orbitals for that irrep. See also chkpt_rd_sopi().

returns: none

void chkpt_wt_nshell	(	int	nshell,
		const char *	key2
	)

void chkpt_wt_nshell(int) Writes out the total number of shells. For example, DZP basis for carbon atom (9s/4s,5p/2p,1d/1d) has total 15 basis functions, 15 primitives, and 7 shells. Shells of all atoms are counted (compare nprim).

Parameters:

nshell

= total number of shells.

returns:none

void chkpt_wt_nso	(	int	nso,
		const char *	key2
	)

void chkpt_wt_nso(int) Writes out the total number of SOs.

Parameters:

nso

= total number of symmetry-adapted basis functions.

returns: none

void chkpt_wt_nsymhf

(

int

nsymhf

)

void chkpt_wt_nsymhf(int) Writes out the total number of irreps in the point group in which the molecule is being considered which have non-zero number of basis functions.

Parameters:

nirreps

= total number of irreducible representations with a non-zero number of basis functions. For STO or DZ water, for example, this is three, even though nirreps is 4 (see rd_nirreps()).

void chkpt_wt_num_unique_atom

(

int

nunique

)

void chkpt_wt_num_unique_atom(int) Writes out the number of symmetry unique atoms.

Parameters:

nunique

= number of symmetry unique atoms.

returns: none

void chkpt_wt_num_unique_shell	(	int	nunique,
		const char *	key2
	)

void chkpt_wt_num_unique_shell(int) Writes out the number of symmetry unique shells.

Parameters:

nunique

= number of symmetry unique shells.

returns: none

void chkpt_wt_override_occ

(

int

override

)

chkpt_wt_override_occ(): Writes flag which tells cscf to ignore docc/socc vectors and use occupations in chkpt file instead

arguments: (int) 1 to set override; 0 otherwise

returns: none

void chkpt_wt_phase_check

(

int

pcheck

)

void chkpt_wt_phase_check(int)

Reads a boolean flag indicating whether the SCF code was able to correct the phases of the molecular orbitals relative to the guess orbitals. This is important for restarting correlated wfn calculations from earlier vectors.

Parameters:

pcheck

= Phase check flag (1 if phase has been checked, else 0)

returns: none

void chkpt_wt_prefix

(

const char *

prefix

)

void chkpt_wt_prefix() Writes the global default chkpt prefix keyword.

Parameters:

prefix

= the prefix string (must be CHKPT_PREFIX_LEN long)

returns: none

void chkpt_wt_puream	(	int	puream,
		const char *	key2
	)

void chkpt_wt_puream(int) Writes whether cartesian or spherical harmonics are used (Psi is currently limited to only using one type of functions at a time)

Parameters:

1

(harmonics) or 0 (cartesian)

returns: none

void chkpt_wt_ref

(

int

refnum

)

void chkpt_wt_ref(int) Writes out the reference type from the flag in checkpoint 0 = RHF | 1 = UHF | 2 = ROHF | 3 = TCSCF

Parameters:

refnum

= number indicating the reference.

void chkpt_wt_rot_symm_num

(

int

rot_symm_num

)

void chkpt_wt_rot_symm_num(int) Writes the rotational symmetry number.

Parameters:

rot_symm_num

= rotational symmetry number

void chkpt_wt_rottype

(

int

rottype

)

void chkpt_wt_rottype(int) Reads in type of the rigid rotor molecule represents.

Parameters:

rottype

= type of rigid rotor. Allowed values are: 0 - asymmetric top 1 - symmetric top 2 - spherical top 3 - linear molecule 6 - atom

returns: none

void chkpt_wt_rref

(

double **

Rref

)

chkpt_wt_rref() Writes out a 3x3 matrix used to rotate back to the reference frame.

rref = A 3x3 matrix describing the rotation back to the reference frame. The reference frame is a coordinate system defined by the "raw" geometry specification (either Z-matrix or geometry array in input.dat or chkpt). Can be used to transform quantities corresponding to different but similar calculations (gradients at displaced geometries) to a common frame.

returns: none

void chkpt_wt_scf

(

double **

scf

)

chkpt_wt_scf(): Writes the full SCF eigenvector matrix for RHF/ROHF.

Parameters:

scf

= This rectangular matrix has dimensions nso by nmo (see: rd_nmo()). For STO water, scf_vector would come out looking something like the following:

*** *** *** *** 0.0 0.0 0.0 *** *** *** *** 0.0 0.0 0.0 *** *** *** *** 0.0 0.0 0.0 *** *** *** *** 0.0 0.0 0.0 0.0 0.0 0.0 0.0 *** 0.0 0.0 0.0 0.0 0.0 0.0 0.0 *** *** 0.0 0.0 0.0 0.0 0.0 *** ***

where the *** represent the non-zero values, and the 0.0 entries represent (double)0.

returns: none

NOTE: The input scf matrix must occupy a contiguous block of nmo x nso memory. Use matrix<double>() to allocate space for the matrix.

void chkpt_wt_scf_irrep	(	double **	scf,
		int	irrep
	)

chkpt_wt_scf_irrep(): Writes a single irrep of the SCF eigenvectors for RHF/ROHF.

Parameters:

irrep

= The desired irreducible representation.

returns: double **scf = A rectangualr sopi[irrep] by orbspi[irrep] matrix.

void chkpt_wt_shell_transm	(	int **	shell_transm,
		const char *	key2
	)

chkpt_wt_shell_transm(): Write out a matrix of nshell*nirreps integers that contains symmetry information.

Parameters:

shell_transm

= matrix of nshell*nirreps ints w/ symmetry info

returns: none

void chkpt_wt_shells_per_am	(	int *	shells_per_am,
		const char *	key2
	)

void chkpt_wt_shells_per_am(int *) Writes out the numbers of shells of each angular momentum.

Parameters:

shells_per_am

= array of shells per angular momentum

returns: none

void chkpt_wt_sloc	(	int *	sloc,
		const char *	key2
	)

chkpt_wt_sloc(): Writes out an array of the numbers of the first AO from the shells.

Parameters:

sloc

= An array nshell long of the numbers of the first AOs from the shells. returns: none

void chkpt_wt_snuc	(	int *	snuc,
		const char *	key2
	)

chkpt_wt_snuc(): Writes out array of the nuclei numbers shells belong to.

Parameters:

snuc

= an array of the nuclei numbers to which shells belong to

returns: none

void chkpt_wt_snumg	(	int *	snumg,
		const char *	key2
	)

chkpt_wt_snumg()

Writes out array of the numbers of the primitive Gaussians in shells.

Parameters:

snumg

= array of the numbers of the primitive Gaussians in shells

void chkpt_wt_sopi	(	int *	sopi,
		const char *	key2
	)

chkpt_wt_sopi(): Writes out the number of symmetry orbitals in each irrep.

Parameters:

sopi

= an array which has an element for each irrep of the point group of the molecule (n.b. not just the ones with a non-zero number of basis functions). each element contains the number of symmetry orbitals for that irrep. Also, see chkpt_rd_orbspi().

returns: none

void chkpt_wt_sprim	(	int *	sprim,
		const char *	key2
	)

chkpt_wt_sprim(): Writes out an array of the numbers of first primitives from the shells.

Parameters:

sprim

= an array of the numbers of first primitives from the shells.

returns: none

void chkpt_wt_statespi

(

int *

statespi

)

chkpt_wt_statespi(): Writes the number of excited states in each irrep.

Parameters:

statespi

= an array which has an element for each irrep of the point group of the molecule (n.b. not just the ones with a non-zero number of basis functions). each element contains the number of excited states of that irrep to be studied.

returns: none

void chkpt_wt_stype	(	int *	stype,
		const char *	key2
	)

chkpt_wt_stype(): Writes out an array of the angular momentum numbers of the shells.

Parameters:

stype

= an array of the angular momentum numbers of the shells

returns: none

void chkpt_wt_sym_label

(

char *

sym_label

)

chkpt_wt_sym_label(): Writes out the symmetry label.

Parameters:

symmetry

= symmetry label.

returns none

void chkpt_wt_symoper

(

int *

symoper

)

void chkpt_wt_symoper(int *) Writes out the mapping array between "canonical" ordering of symmetry operations in the point group and the one defined in symmetry.h

Parameters:

symoper

= Array nirrep long

returns: none

void chkpt_wt_us2s	(	int *	us2s,
		const char *	key2
	)

void chkpt_wt_us2s(int *) Writes out a mapping array betwen unique shell and full shell lists.

Parameters:

us2s

= An array num_unique_shell

returns: none

void chkpt_wt_usotao	(	double **	usotao,
		const char *	key2
	)

chkpt_wt_usotao(): Writes out the SO to AO transformation matrix

Parameters:

usotao

= A num_so by num_ao matrix of doubles

returns: none

void chkpt_wt_usotbf	(	double **	usotbf,
		const char *	key2
	)

chkpt_wt_usotbf(): Writes out the SO to basis functions transformation matrix

Parameters:

usotbf

= A num_so by num_so matrix of doubles

returns: none

void chkpt_wt_zmat

(

struct z_entry *

z_geom

)

chkpt_wt_zmat(): Writes out the z_matrix.

Parameters:

z_geom

= An array natom long which contains a z_entry struct for each atom

returns: none

int * Chkpt::rd_am2canon_shell_order

(

const char *

key2 = ""

)

[inherited]

int *Chkptrd_am2canon_shell_order()

Reads in the mapping array from the am-ordered to the canonical (in the order of appearance) list of shells.

Returns: int *am2can_shell_order

void Chkpt::wt_am2canon_shell_order	(	int *	am2can_sh_ord,
		const char *	key2 = ""
	)			[inherited]

void Chkpt::wt_am2canon_shell_order()

Writes out the mapping array from the am-ordered to the canonical (in the order of appearance) list of shells.

Parameters:

am2can_shell_order

= array to store the mapping array

Returns: none