PSI: libchkpt: The Checkpoint Interface library

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

Definition at line 32 of file libchkpt/close.cc.

Referenced by psi::detcas::check_conv(), main(), and psi::detcas::rotate_orbs().

00033         {
00034                 if (_default_chkpt_lib_) {
00035                         delete _default_chkpt_lib_;
00036                         _default_chkpt_lib_ = 0;
00037                 }
00038                 return 0;
00039         }

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

Definition at line 116 of file prefix.cc.

References psi::Chkpt::commit_prefix().

00117         {
00118                 _default_chkpt_lib_->commit_prefix();
00119         }

int chkpt_exist ( 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

Definition at line 39 of file exist.cc.

References psi::Chkpt::exist().

00040         {
00041                 _default_chkpt_lib_->exist(keyword);
00042         }

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

Definition at line 146 of file prefix.cc.

References psi::Chkpt::get_prefix().

00147         {
00148                 char *prefix;
00149                 prefix = _default_chkpt_lib_->get_prefix();
00150                 return prefix;
00151         }

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.

Definition at line 61 of file libchkpt/init.cc.

References psi::Chkpt::Chkpt().

Referenced by psi::detcas::check_conv(), main(), and psi::detcas::rotate_orbs().

00062         {
00063                 if (!_default_chkpt_lib_) {
00064                         _default_chkpt_lib_ = new Chkpt(_default_psio_lib_, status);
00065                         if (_default_chkpt_lib_ == 0) {
00066                                 fprintf(stderr, "LIBCHKPT::init() -- failed to allocate memory\n");
00067                                 exit(PSI_RETURN_FAILURE);
00068                         }
00069                 }
00070                 return 0;
00071         }

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.)

Definition at line 127 of file evals.cc.

References psi::Chkpt::rd_alpha_evals().

00128         {
00129                 double *energies;
00130                 energies = _default_chkpt_lib_->rd_alpha_evals();
00131                 return energies;
00132         }

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.

Definition at line 154 of file lagr.cc.

References psi::Chkpt::rd_alpha_lagr().

00155         {
00156                 double **lagr;
00157                 lagr = _default_chkpt_lib_->rd_alpha_lagr();
00158                 return lagr;
00159         }

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.

Definition at line 439 of file scf.cc.

References psi::Chkpt::rd_alpha_scf().

00440         {
00441                 return _default_chkpt_lib_->rd_alpha_scf();
00442         }

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.

Definition at line 588 of file scf.cc.

References psi::Chkpt::rd_alpha_scf_irrep().

00589         {
00590                 return _default_chkpt_lib_->rd_alpha_scf_irrep(irrep);
00591         }

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

Definition at line 81 of file am2canon_shell_order.cc.

References psi::Chkpt::rd_am2canon_shell_order().

00082         {
00083                 return _default_chkpt_lib_->rd_am2canon_shell_order();
00084         }

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.

Definition at line 57 of file atom_dummy.cc.

References psi::Chkpt::rd_atom_dummy().

00058         {
00059                 return _default_chkpt_lib_->rd_atom_dummy();
00060         }

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

Definition at line 65 of file atom_pos.cc.

References psi::Chkpt::rd_atom_position().

00066         {
00067                 return _default_chkpt_lib_->rd_atom_position();
00068         }

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.)

Definition at line 146 of file evals.cc.

References psi::Chkpt::rd_beta_evals().

00147         {
00148                 double *energies;
00149                 energies = _default_chkpt_lib_->rd_beta_evals();
00150                 return energies;
00151         }

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.

Definition at line 184 of file lagr.cc.

References psi::Chkpt::rd_beta_lagr().

00185         {
00186                 double **lagr;
00187                 lagr = _default_chkpt_lib_->rd_beta_lagr();
00188                 return lagr;
00189         }

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.

Definition at line 466 of file scf.cc.

References psi::Chkpt::rd_beta_scf().

00467         {
00468                 return _default_chkpt_lib_->rd_beta_scf();
00469         }

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.

Definition at line 603 of file scf.cc.

References psi::Chkpt::rd_beta_scf_irrep().

00604         {
00605                 return _default_chkpt_lib_->rd_beta_scf_irrep(irrep);
00606         }

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.

Definition at line 65 of file cartrep.cc.

References psi::Chkpt::rd_cartrep().

00066         {
00067                 return _default_chkpt_lib_->rd_cartrep();
00068         }

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.

Definition at line 88 of file ccvecs.cc.

References psi::Chkpt::rd_ccvecs().

00089         {
00090                 return _default_chkpt_lib_->rd_ccvecs();
00091         }

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

Definition at line 54 of file cdsalc2cd.cc.

References psi::Chkpt::rd_cdsalc2cd().

00055         {
00056                 double **cdsalc2cd;
00057                 cdsalc2cd = _default_chkpt_lib_->rd_cdsalc2cd();
00058                 return cdsalc2cd;
00059         }

int* chkpt_rd_cdsalcpi ( void )

chkpt_rd_cdsalcpi(): Read in number of SALCs per irrep

Parameters: none

Returns: cdsalcpi = An array of nirreps integers.

Definition at line 51 of file cdsalcpi.cc.

References psi::Chkpt::rd_cdsalcpi().

00052         {
00053                 return _default_chkpt_lib_->rd_cdsalcpi();
00054         }

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.

Definition at line 63 of file clsdpi.cc.

References psi::Chkpt::rd_clsdpi().

00064         {
00065                 int *clsdpi;
00066                 clsdpi = _default_chkpt_lib_->rd_clsdpi();
00067                 return clsdpi;
00068         }

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.

Definition at line 75 of file contr.cc.

References psi::Chkpt::rd_contr().

00076         {
00077                 double *contr;
00078                 contr = _default_chkpt_lib_->rd_contr();
00079                 return contr;
00080         }

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.

Definition at line 55 of file contr_full.cc.

References psi::Chkpt::rd_contr_full().

00056         {   
00057                 return _default_chkpt_lib_->rd_contr_full();
00058         }

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

Definition at line 51 of file disp.cc.

References psi::Chkpt::rd_disp().

00052         {
00053                 int disp;
00054                 disp = _default_chkpt_lib_->rd_disp();
00055                 return disp;
00056         }

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

Definition at line 50 of file disp_irrep.cc.

References psi::Chkpt::rd_disp_irrep().

00051         {
00052                 int h;
00053                 h = _default_chkpt_lib_->rd_disp_irrep();
00054                 return h;
00055         }

double chkpt_rd_e_labeled ( char * label )

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

arguments:

Parameters:

char

* label

returns: double E, the energy

Definition at line 55 of file e_labeled.cc.

References psi::Chkpt::rd_e_labeled().

00056         {
00057                 double E;
00058                 E = _default_chkpt_lib_->rd_e_labeled(label);
00059                 return E;
00060         }

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.

Definition at line 50 of file e_t.cc.

References psi::Chkpt::rd_e_t().

00051         {
00052                 double e_t;
00053                 e_t = _default_chkpt_lib_->rd_e_t();
00054                 return e_t;
00055         }

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.

Definition at line 49 of file eccsd.cc.

References psi::Chkpt::rd_eccsd().

00050         {
00051                 double eccsd;
00052                 eccsd = _default_chkpt_lib_->rd_eccsd();
00053                 return eccsd;
00054         }

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().

Definition at line 52 of file ecorr.cc.

References psi::Chkpt::rd_ecorr().

00053         {
00054                 double energy;
00055                 energy = _default_chkpt_lib_->rd_ecorr();
00056                 return energy;
00057         }

double chkpt_rd_efzc ( void )

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

takes no arguments.

returns: double efzc the frozen-core energy.

Definition at line 49 of file efzc.cc.

References psi::Chkpt::rd_efzc().

00050         {
00051                 double efzc;
00052                 efzc = _default_chkpt_lib_->rd_efzc();
00053                 return efzc;
00054         }

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.

Definition at line 50 of file emp2.cc.

References psi::Chkpt::rd_emp2().

00051         {
00052                 double emp2;
00053                 emp2 = _default_chkpt_lib_->rd_emp2();
00054                 return emp2;
00055         }

double chkpt_rd_enuc ( void )

chkpt_rd_enuc(): Reads in the nuclear repulsion energy

takes no arguments.

returns: double enuc the nuclear repulsion energy.

Definition at line 48 of file enuc.cc.

References psi::Chkpt::rd_enuc().

00049         {
00050                 double enuc;
00051                 enuc = _default_chkpt_lib_->rd_enuc();
00052                 return enuc;
00053         }

double chkpt_rd_eref ( void )

chkpt_rd_eref(): Reads in the reference energy.

takes no arguments.

returns: double eref the reference energy.

Definition at line 50 of file eref.cc.

References psi::Chkpt::rd_eref().

00051         {
00052                 double eref;
00053                 eref = _default_chkpt_lib_->rd_eref();
00054                 return eref;
00055         }

double chkpt_rd_escf ( void )

chkpt_rd_escf(): Reads in the scf energy.

takes no arguments.

returns: double escf the scf energy.

Definition at line 47 of file escf.cc.

References psi::Chkpt::rd_escf().

00048         {
00049                 double escf;
00050                 escf = _default_chkpt_lib_->rd_escf();
00051                 return escf;
00052         }

double chkpt_rd_etot ( void )

chkpt_rd_etot(): Reads in the total energy.

takes no arguments.

returns: double etot the total energy.

Definition at line 47 of file etot.cc.

References psi::Chkpt::rd_etot().

Referenced by psi::detcas::check_conv().

00048         {
00049                 double etot;
00050                 etot = _default_chkpt_lib_->rd_etot();
00051                 return etot;
00052         }

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.)

Definition at line 108 of file evals.cc.

References psi::Chkpt::rd_evals().

00109         {
00110                 double *energies;
00111                 energies = _default_chkpt_lib_->rd_evals();
00112                 return energies;
00113         }

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.

Definition at line 59 of file exps.cc.

References psi::Chkpt::rd_exps().

00060         {
00061                 double *exps;
00062                 exps = _default_chkpt_lib_->rd_exps();
00063                 return exps;
00064         }

char** chkpt_rd_felement ( void )

chkpt_rd_felement(): Reads in element labels including dummy atoms

takes no arguments.

returns: char **label element label matrix

Definition at line 65 of file felement.cc.

References psi::Chkpt::rd_felement().

Referenced by psi::extrema::coord_base_carts::coord_base_carts(), psi::extrema::deloc::deloc(), and psi::extrema::zmat::zmat().

00066         {
00067                 return _default_chkpt_lib_->rd_felement();
00068         }

double** chkpt_rd_fgeom ( void )

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

takes no arguments. returns: double **full_geom;

Definition at line 56 of file fgeom.cc.

References psi::Chkpt::rd_fgeom().

Referenced by psi::extrema::zmat::zmat().

00057         {
00058                 return _default_chkpt_lib_->rd_fgeom();
00059         }

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().

Definition at line 64 of file frzcpi.cc.

References psi::Chkpt::rd_frzcpi().

Referenced by get_frzcpi().

00065         {
00066                 int *frzcpi;
00067                 frzcpi = _default_chkpt_lib_->rd_frzcpi();
00068                 return frzcpi;
00069         }

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().

Definition at line 64 of file frzvpi.cc.

References psi::Chkpt::rd_frzvpi().

Referenced by get_frzvpi().

00065         {
00066                 return _default_chkpt_lib_->rd_frzvpi();
00067         }

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

Definition at line 60 of file grad.cc.

References psi::Chkpt::rd_grad().

00061         {
00062                 return _default_chkpt_lib_->rd_grad();
00063         }

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].

Definition at line 74 of file ict.cc.

References psi::Chkpt::rd_ict().

00075         {
00076                 return _default_chkpt_lib_->rd_ict();
00077         }

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.

Definition at line 52 of file iopen.cc.

References psi::Chkpt::rd_iopen().

00053         {
00054                 return _default_chkpt_lib_->rd_iopen();
00055         }

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.

Definition at line 71 of file irr_labs.cc.

References psi::Chkpt::rd_irr_labs().

00072         {
00073                 return _default_chkpt_lib_->rd_irr_labs();
00074         }

char* chkpt_rd_label ( void )

chkpt_rd_label(): Reads the main chkpt label.

takes no arguments.

returns: pointer to the checkpoint label

Definition at line 49 of file label.cc.

References psi::Chkpt::rd_label().

00050         {
00051                 char *label;
00052                 label = _default_chkpt_lib_->rd_label();
00053                 return label;
00054         }

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.

Definition at line 124 of file lagr.cc.

References psi::Chkpt::rd_lagr().

00125         {
00126                 double **lagr;
00127                 lagr = _default_chkpt_lib_->rd_lagr();
00128                 return lagr;
00129         }

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.)

Definition at line 48 of file max_am.cc.

References psi::Chkpt::rd_max_am().

00049         {
00050                 int max_am;
00051                 max_am = _default_chkpt_lib_->rd_max_am();
00052                 return max_am;
00053         }

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).

Definition at line 52 of file nallatom.cc.

References psi::Chkpt::rd_nallatom().

Referenced by psi::extrema::coord_base_carts::coord_base_carts(), and psi::extrema::zmat::zmat().

00053         {
00054                 return _default_chkpt_lib_->rd_nallatom();
00055         }

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.

Definition at line 48 of file nao.cc.

References psi::Chkpt::rd_nao().

00049         {
00050                 return _default_chkpt_lib_->rd_nao();
00051         }

int chkpt_rd_natom ( void )

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

Parameters: none

Returns: natom = total number of atoms.

Definition at line 49 of file natom.cc.

References psi::Chkpt::rd_natom().

Referenced by psi::extrema::coord_base_carts::coord_base_carts(), and main().

00050         {
00051                 return _default_chkpt_lib_->rd_natom();
00052         }

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

Definition at line 40 of file ncalcs.cc.

References psi::Chkpt::rd_ncalcs().

00041         {
00042                 return _default_chkpt_lib_->rd_ncalcs();
00043         }

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.

Definition at line 46 of file nfzc.cc.

References psi::Chkpt::rd_nfzc().

00047         {
00048                 return _default_chkpt_lib_->rd_nfzc();
00049         }

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.

Definition at line 46 of file nfzv.cc.

References psi::Chkpt::rd_nfzv().

00047         {
00048                 return _default_chkpt_lib_->rd_nfzv();
00049         }

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.

Definition at line 47 of file nirreps.cc.

References psi::Chkpt::rd_nirreps().

Referenced by get_frzcpi(), and get_frzvpi().

00048         {
00049                 return _default_chkpt_lib_->rd_nirreps();
00050         }

int chkpt_rd_nmo ( void )

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

returns: nmo = total number of molecular orbitals.

Definition at line 46 of file nmo.cc.

References psi::Chkpt::rd_nmo().

00047         {
00048                 return _default_chkpt_lib_->rd_nmo();
00049         }

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.

Definition at line 47 of file nprim.cc.

References psi::Chkpt::rd_nprim().

00048         {
00049                 return _default_chkpt_lib_->rd_nprim();
00050         }

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.

Definition at line 49 of file nshell.cc.

References psi::Chkpt::rd_nshell().

00050         {
00051                 return _default_chkpt_lib_->rd_nshell();
00052         }

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.

Definition at line 46 of file nso.cc.

References psi::Chkpt::rd_nso().

00047         {
00048                 return _default_chkpt_lib_->rd_nso();
00049         }

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()).

Definition at line 50 of file nsymhf.cc.

References psi::Chkpt::rd_nsymhf().

00051         {
00052                 return _default_chkpt_lib_->rd_nsymhf();
00053         }

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.

Definition at line 46 of file num_unique_atom.cc.

References psi::Chkpt::rd_num_unique_atom().

00047         {
00048                 return _default_chkpt_lib_->rd_num_unique_atom();
00049         }

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.

Definition at line 46 of file num_unique_shell.cc.

References psi::Chkpt::rd_num_unique_shell().

00047         {
00048                 return _default_chkpt_lib_->rd_num_unique_shell();
00049         }

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

Definition at line 73 of file override_occ.cc.

References psi::Chkpt::rd_override_occ().

00074         {
00075                 return _default_chkpt_lib_->rd_override_occ();
00076         }

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)

Definition at line 52 of file phase_check.cc.

References psi::Chkpt::rd_phase_check().

00053         {
00054                 return _default_chkpt_lib_->rd_phase_check();
00055         }

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

Definition at line 69 of file prefix.cc.

References psi::Chkpt::rd_prefix().

00070         {  
00071                 char *prefix;
00072                 prefix = _default_chkpt_lib_->rd_prefix();
00073                 return prefix;
00074         }

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)

Definition at line 48 of file puream.cc.

References psi::Chkpt::rd_puream().

00049         {
00050                 return _default_chkpt_lib_->rd_puream() ? 1 : 0;
00051         }

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.

Definition at line 47 of file ref.cc.

References psi::Chkpt::rd_ref().

00048         {
00049                 return _default_chkpt_lib_->rd_ref();
00050         }

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

Definition at line 51 of file rottype.cc.

References psi::Chkpt::rd_rottype().

Referenced by psi::extrema::deloc::deloc().

00052         {
00053                 return _default_chkpt_lib_->rd_rottype();
00054         }

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.

Definition at line 59 of file rref.cc.

References psi::Chkpt::rd_rref().

00060         {
00061                 return _default_chkpt_lib_->rd_rref();
00062         }

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.

Definition at line 412 of file scf.cc.

References psi::Chkpt::rd_scf().

00413         {
00414                 return _default_chkpt_lib_->rd_scf();
00415         }

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.

Definition at line 574 of file scf.cc.

References psi::Chkpt::rd_scf_irrep().

00575         {
00576                 return _default_chkpt_lib_->rd_scf_irrep(irrep);
00577         }

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

Definition at line 69 of file shell_transm.cc.

References psi::Chkpt::rd_shell_transm().

00070         {
00071                 return _default_chkpt_lib_->rd_shell_transm();
00072         }

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

Definition at line 56 of file shells_per_am.cc.

References psi::Chkpt::rd_shells_per_am().

00057         {
00058                 return _default_chkpt_lib_->rd_shells_per_am();
00059         }

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.

Definition at line 59 of file sloc.cc.

References psi::Chkpt::rd_sloc().

00060         {
00061                 return _default_chkpt_lib_->rd_sloc();
00062         }

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.

Definition at line 58 of file snuc.cc.

References psi::Chkpt::rd_snuc().

00059         {
00060                 return _default_chkpt_lib_->rd_snuc();
00061         }

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

Definition at line 60 of file snumg.cc.

References psi::Chkpt::rd_snumg().

00061         {
00062                 return _default_chkpt_lib_->rd_snumg();
00063         }

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().

Definition at line 61 of file sopi.cc.

References psi::Chkpt::rd_sopi().

00062         {
00063                 return _default_chkpt_lib_->rd_sopi();
00064         }

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.

Definition at line 59 of file sprim.cc.

References psi::Chkpt::rd_sprim().

00060         {
00061                 return _default_chkpt_lib_->rd_sprim();
00062         }

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.

Definition at line 63 of file statespi.cc.

References psi::Chkpt::rd_statespi().

00064         {
00065                 return _default_chkpt_lib_->rd_statespi();
00066         }

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

Definition at line 59 of file stype.cc.

References psi::Chkpt::rd_stype().

00060         {
00061                 return _default_chkpt_lib_->rd_stype();
00062         }

char* chkpt_rd_sym_label ( void )

chkpt_rd_sym_label(): Reads in the symmetry label.

takes no arguments.

returns: symmetry = symmetry label.

Definition at line 52 of file sym_label.cc.

References psi::Chkpt::rd_sym_label().

Referenced by psi::extrema::deloc::deloc().

00053         {
00054                 return _default_chkpt_lib_->rd_sym_label();
00055         }

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

Definition at line 55 of file symoper.cc.

References psi::Chkpt::rd_symoper().

00056         {
00057                 return _default_chkpt_lib_->rd_symoper();
00058         }

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

Definition at line 55 of file ua2a.cc.

References psi::Chkpt::rd_ua2a().

00056         {
00057                 return _default_chkpt_lib_->rd_ua2a();
00058         }

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

Definition at line 55 of file us2s.cc.

References psi::Chkpt::rd_us2s().

00056         {
00057                 return _default_chkpt_lib_->rd_us2s();
00058         }

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

Definition at line 65 of file usotao.cc.

References psi::Chkpt::rd_usotao().

00066         {
00067                 return _default_chkpt_lib_->rd_usotao();
00068         }

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

Definition at line 62 of file usotbf.cc.

References psi::Chkpt::rd_usotbf().

00063         {
00064                 return _default_chkpt_lib_->rd_usotbf();
00065         }

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

Definition at line 58 of file lib/libchkpt/zmat.cc.

References psi::Chkpt::rd_zmat().

Referenced by psi::extrema::zmat::zmat().

00059         {
00060                 return _default_chkpt_lib_->rd_zmat();
00061         }

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

Definition at line 131 of file prefix.cc.

References psi::Chkpt::reset_prefix().

00132         {
00133                 _default_chkpt_lib_->reset_prefix();
00134         }

void chkpt_set_prefix ( 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

Definition at line 102 of file prefix.cc.

References psi::Chkpt::set_prefix().

00103         {
00104                 _default_chkpt_lib_->set_prefix(prefix);
00105         }

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

Definition at line 184 of file evals.cc.

References psi::Chkpt::wt_alpha_evals().

00185         {
00186                 _default_chkpt_lib_->wt_alpha_evals(energies);
00187         }

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

Definition at line 169 of file lagr.cc.

References psi::Chkpt::wt_alpha_lagr().

00170 {
00171         _default_chkpt_lib_->wt_alpha_lagr(lagr);
00172 }

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.

Definition at line 528 of file scf.cc.

References psi::Chkpt::wt_alpha_scf().

00529         {
00530                 _default_chkpt_lib_->wt_alpha_scf(scf);
00531         }

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.

Definition at line 633 of file scf.cc.

References psi::Chkpt::wt_alpha_scf_irrep().

00634         {
00635                 _default_chkpt_lib_->wt_alpha_scf_irrep(scf, irrep);
00636         }

void chkpt_wt_am2canon_shell_order ( int * am2can_sh_ord )

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

Definition at line 98 of file am2canon_shell_order.cc.

References psi::Chkpt::wt_am2canon_shell_order().

00099         {
00100                 _default_chkpt_lib_->wt_am2canon_shell_order(am2can_sh_ord);
00101         }

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

Definition at line 74 of file atom_dummy.cc.

References psi::Chkpt::wt_atom_dummy().

00075         {
00076                 _default_chkpt_lib_->wt_atom_dummy(atom_dummy);
00077         }

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

Definition at line 91 of file atom_pos.cc.

References psi::Chkpt::wt_atom_position().

00092         {
00093                 _default_chkpt_lib_->wt_atom_position(atom_position);
00094         }

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

Definition at line 202 of file evals.cc.

References psi::Chkpt::wt_beta_evals().

00203         {
00204                 _default_chkpt_lib_->wt_beta_evals(energies);
00205         }

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

Definition at line 199 of file lagr.cc.

References psi::Chkpt::wt_beta_lagr().

00200         {
00201                 _default_chkpt_lib_->wt_beta_lagr(lagr);
00202         }

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.

Definition at line 559 of file scf.cc.

References psi::Chkpt::wt_beta_scf().

00560         {
00561                 _default_chkpt_lib_->wt_beta_scf(scf);
00562         }

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.

Definition at line 648 of file scf.cc.

References psi::Chkpt::wt_beta_scf_irrep().

00649         {
00650                 _default_chkpt_lib_->wt_beta_scf_irrep(scf, irrep);
00651         }

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

Definition at line 81 of file cartrep.cc.

References psi::Chkpt::wt_cartrep().

00082         {
00083                 _default_chkpt_lib_->wt_cartrep(cartrep);
00084         }

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

Definition at line 106 of file ccvecs.cc.

References psi::Chkpt::wt_ccvecs().

00107         {
00108                 _default_chkpt_lib_->wt_ccvecs(ccvecs);
00109         }

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

Definition at line 72 of file cdsalc2cd.cc.

References psi::Chkpt::wt_cdsalc2cd().

00073         {
00074                 _default_chkpt_lib_->wt_cdsalc2cd(cdsalc2cd);
00075         }

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

Definition at line 65 of file cdsalcpi.cc.

References psi::Chkpt::wt_cdsalcpi().

00066         {
00067                 _default_chkpt_lib_->wt_cdsalcpi(cdsalcpi);
00068         }

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

Definition at line 83 of file clsdpi.cc.

References psi::Chkpt::wt_clsdpi().

00084         {
00085                 _default_chkpt_lib_->wt_clsdpi(clsdpi);
00086         }

void chkpt_wt_contr ( double * contr )

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

Definition at line 91 of file contr.cc.

References psi::Chkpt::wt_contr().

00092         {
00093                 _default_chkpt_lib_->wt_contr(contr);
00094         }

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

Definition at line 67 of file disp.cc.

References psi::Chkpt::wt_disp().

00068         {
00069                 _default_chkpt_lib_->wt_disp(disp);
00070         }

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

Definition at line 69 of file disp_irrep.cc.

References psi::Chkpt::wt_disp_irrep().

00070         {
00071                 _default_chkpt_lib_->wt_disp_irrep(disp_irrep);
00072         }

void chkpt_wt_e_labeled	(	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

Definition at line 72 of file e_labeled.cc.

References psi::Chkpt::wt_e_labeled().

00073         {
00074                 _default_chkpt_lib_->wt_e_labeled(label, E);
00075         }

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

Definition at line 65 of file e_t.cc.

References psi::Chkpt::wt_e_t().

Referenced by main().

00066         {
00067                 _default_chkpt_lib_->wt_e_t(e_t);
00068         }

void chkpt_wt_eccsd ( double eccsd )

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

Parameters:

eccsd

= the CCSD energy.

returns: none

Definition at line 64 of file eccsd.cc.

References psi::Chkpt::wt_eccsd().

00065         {
00066                 _default_chkpt_lib_->wt_eccsd(eccsd);
00067         }

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

Definition at line 69 of file ecorr.cc.

References psi::Chkpt::wt_ecorr().

00070         {
00071                 _default_chkpt_lib_->wt_ecorr(ecorr);
00072         }

void chkpt_wt_efzc ( double efzc )

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

Parameters:

efzc

= the frozen-core energy.

returns: none

Definition at line 64 of file efzc.cc.

References psi::Chkpt::wt_efzc().

00065         {
00066                 _default_chkpt_lib_->wt_efzc(efzc);
00067         }

void chkpt_wt_emp2 ( double emp2 )

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

Parameters:

emp2

= the MP2 energy.

returns: none

Definition at line 65 of file emp2.cc.

References psi::Chkpt::wt_emp2().

Referenced by main().

00066         {
00067                 _default_chkpt_lib_->wt_emp2(emp2);
00068         }

void chkpt_wt_enuc ( double enuc )

chkpt_wt_enuc(): Writes out the nuclear repulsion energy

Parameters:

enuc

= the nuclear repulsion energy.

returns: none

Definition at line 63 of file enuc.cc.

References psi::Chkpt::wt_enuc().

Referenced by main().

00064         {
00065                 _default_chkpt_lib_->wt_enuc(enuc);
00066         }

void chkpt_wt_eref ( double eref )

chkpt_wt_eref(): Writes out the reference energy.

Parameters:

double

eref = the reference energy.

returns: none

Definition at line 67 of file eref.cc.

References psi::Chkpt::wt_eref().

00068         {
00069                 _default_chkpt_lib_->wt_eref(eref);
00070         }

void chkpt_wt_escf ( double escf )

chkpt_wt_escf(): Writes out the scf energy.

arguments:

Parameters:

double

escf the scf energy.

returns: none

Definition at line 64 of file escf.cc.

References psi::Chkpt::wt_escf().

00065         {
00066                 _default_chkpt_lib_->wt_escf(escf);
00067         }

void chkpt_wt_etot ( double etot )

chkpt_wt_etot(): Writes out the total energy.

arguments:

Parameters:

double

etot the total energy.

returns: none

Definition at line 63 of file etot.cc.

References psi::Chkpt::wt_etot().

Referenced by main().

00064         {
00065                 _default_chkpt_lib_->wt_etot(etot);
00066         }

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

Definition at line 166 of file evals.cc.

References psi::Chkpt::wt_evals().

00167         {
00168                 _default_chkpt_lib_->wt_evals(energies);
00169         }

void chkpt_wt_exps ( double * exps )

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

Definition at line 76 of file exps.cc.

References psi::Chkpt::wt_exps().

00077         {
00078                 _default_chkpt_lib_->wt_exps(exps);
00079         }

void chkpt_wt_felement ( char ** label )

chkpt_wt_felement(): Writes out element labels including dummy atoms

arguments:

Parameters:

label

= element label matrix.

returns: none

Definition at line 79 of file felement.cc.

References psi::Chkpt::wt_felement().

00080         {
00081                 _default_chkpt_lib_->wt_felement(label);
00082         }

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

Definition at line 70 of file fgeom.cc.

References psi::Chkpt::wt_fgeom().

Referenced by psi::extrema::zmat::write_chkpt().

00071         {
00072                 _default_chkpt_lib_->wt_fgeom(fgeom);
00073         }

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

Definition at line 86 of file frzcpi.cc.

References psi::Chkpt::wt_frzcpi().

00087         {
00088                 _default_chkpt_lib_->wt_frzcpi(frzcpi);
00089         }

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

Definition at line 82 of file frzvpi.cc.

References psi::Chkpt::wt_frzvpi().

00083         {
00084                 _default_chkpt_lib_->wt_frzvpi(frzvpi);
00085         }

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

Definition at line 77 of file grad.cc.

References psi::Chkpt::wt_grad().

00078         {
00079                 _default_chkpt_lib_->wt_grad(grad);
00080         }

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

Definition at line 95 of file ict.cc.

References psi::Chkpt::wt_ict().

00096         {
00097                 _default_chkpt_lib_->wt_ict(ict);
00098         }

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.

Definition at line 71 of file iopen.cc.

References psi::Chkpt::wt_iopen().

00072         {
00073                 _default_chkpt_lib_->wt_iopen(iopen);
00074         }

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.

Definition at line 87 of file irr_labs.cc.

References psi::Chkpt::wt_irr_labs().

00088         {
00089                 _default_chkpt_lib_->wt_irr_labs(irr_labs);
00090         }

void chkpt_wt_label ( char * label )

chkpt_wt_label(): Writes the main chkpt label.

arguments:

Parameters:

label

= The calculation label.

returns: none

Definition at line 66 of file label.cc.

References psi::Chkpt::wt_label().

00067         {
00068                 _default_chkpt_lib_->wt_label(label);
00069         }

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

Definition at line 140 of file lagr.cc.

References psi::Chkpt::wt_lagr().

00141         {
00142                 _default_chkpt_lib_->wt_lagr(lagr);
00143         }

void chkpt_wt_max_am ( int max_am )

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

Definition at line 66 of file max_am.cc.

References psi::Chkpt::wt_max_am().

00067         {
00068                 _default_chkpt_lib_->wt_max_am(max_am);
00069         }

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

Definition at line 69 of file nallatom.cc.

References psi::Chkpt::wt_nallatom().

00070         {
00071                 _default_chkpt_lib_->wt_nallatom(num_allatoms);
00072         }

void chkpt_wt_nao ( int nao )

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

Parameters:

Parameters:

nao

= total number of atomic orbitals.

Returns: none

Definition at line 63 of file nao.cc.

References psi::Chkpt::wt_nao().

00064         {
00065                 _default_chkpt_lib_->wt_nao(nao);
00066         }

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

Definition at line 64 of file natom.cc.

References psi::Chkpt::wt_natom().

00065         {
00066                 _default_chkpt_lib_->wt_natom(natom);
00067         }

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.

Definition at line 59 of file nfzc.cc.

References psi::Chkpt::wt_nfzc().

00060         {
00061                 _default_chkpt_lib_->wt_nfzc(nfzc);
00062         }

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.

Definition at line 59 of file nfzv.cc.

References psi::Chkpt::wt_nfzv().

00060         {
00061                 _default_chkpt_lib_->wt_nfzv(nfzv);
00062         }

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

Definition at line 62 of file nirreps.cc.

References psi::Chkpt::wt_nirreps().

00063         {
00064                 _default_chkpt_lib_->wt_nirreps(nirreps);
00065         }

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.

Definition at line 59 of file nmo.cc.

References psi::Chkpt::wt_nmo().

00060         {
00061                 _default_chkpt_lib_->wt_nmo(nmo);
00062         }

void chkpt_wt_nprim ( int nprim )

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

Definition at line 62 of file nprim.cc.

References psi::Chkpt::wt_nprim().

00063         {
00064                 _default_chkpt_lib_->wt_nprim(nprim);
00065         }

void chkpt_wt_nshell ( int nshell )

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

Definition at line 68 of file nshell.cc.

References psi::Chkpt::wt_nshell().

00069         {
00070                 _default_chkpt_lib_->wt_nshell(nshell);
00071         }

void chkpt_wt_nso ( int nso )

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

Parameters:

nso

= total number of symmetry-adapted basis functions.

returns: none

Definition at line 61 of file nso.cc.

References psi::Chkpt::wt_nso().

00062         {
00063                 _default_chkpt_lib_->wt_nso(nso);
00064         }

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()).

Definition at line 66 of file nsymhf.cc.

References psi::Chkpt::wt_nsymhf().

00067         {
00068                 _default_chkpt_lib_->wt_nsymhf(nsymhf);
00069         }

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

Definition at line 60 of file num_unique_atom.cc.

References psi::Chkpt::wt_num_unique_atom().

00061         {
00062                 _default_chkpt_lib_->wt_num_unique_atom(nunique);
00063         }

void chkpt_wt_num_unique_shell ( int nunique )

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

Parameters:

nunique

= number of symmetry unique shells.

returns: none

Definition at line 60 of file num_unique_shell.cc.

References psi::Chkpt::wt_num_unique_shell().

00061         {
00062                 _default_chkpt_lib_->wt_num_unique_shell(nunique);
00063         }

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

Definition at line 88 of file override_occ.cc.

References psi::Chkpt::wt_override_occ().

00089         {
00090                 _default_chkpt_lib_->wt_override_occ(override);
00091         }

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

Definition at line 70 of file phase_check.cc.

References psi::Chkpt::wt_phase_check().

00071         {
00072                 _default_chkpt_lib_->wt_phase_check(pcheck);
00073         }

void chkpt_wt_prefix ( 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

Definition at line 85 of file prefix.cc.

References psi::Chkpt::wt_prefix().

00086         { 
00087                 _default_chkpt_lib_->wt_prefix(prefix);
00088         }

void chkpt_wt_puream ( int puream )

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

Definition at line 63 of file puream.cc.

References psi::Chkpt::wt_puream().

00064         {
00065                 _default_chkpt_lib_->wt_puream(puream == 1);
00066         }

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.

Definition at line 60 of file ref.cc.

References psi::Chkpt::wt_ref().

00061         {
00062                 _default_chkpt_lib_->wt_ref(refnum);
00063         }

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

Definition at line 70 of file rottype.cc.

References psi::Chkpt::wt_rottype().

00071         {
00072                 _default_chkpt_lib_->wt_rottype(rottype);
00073         }

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

Definition at line 80 of file rref.cc.

References psi::Chkpt::wt_rref().

00081         {
00082                 _default_chkpt_lib_->wt_rref(Rref);
00083         }

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.

Definition at line 497 of file scf.cc.

References psi::Chkpt::wt_scf().

00498         {
00499                 _default_chkpt_lib_->wt_scf(scf);
00500         }

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.

Definition at line 618 of file scf.cc.

References psi::Chkpt::wt_scf_irrep().

Referenced by psi::detcas::rotate_orbs().

00619         {
00620                 _default_chkpt_lib_->wt_scf_irrep(scf, irrep);
00621         }

void chkpt_wt_shell_transm ( int ** shell_transm )

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

Definition at line 84 of file shell_transm.cc.

References psi::Chkpt::wt_shell_transm().

00085         {
00086                 _default_chkpt_lib_->wt_shell_transm(shell_transm);
00087         }

void chkpt_wt_shells_per_am ( int * shells_per_am )

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

Definition at line 71 of file shells_per_am.cc.

References psi::Chkpt::wt_shells_per_am().

00072         {
00073                 _default_chkpt_lib_->wt_shells_per_am(shells_per_am);
00074         }

void chkpt_wt_sloc ( int * sloc )

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

Definition at line 74 of file sloc.cc.

References psi::Chkpt::wt_sloc().

00075         {
00076                 _default_chkpt_lib_->wt_sloc(sloc);
00077         }

void chkpt_wt_snuc ( int * snuc )

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

Definition at line 72 of file snuc.cc.

References psi::Chkpt::wt_snuc().

00073         {
00074                 _default_chkpt_lib_->wt_snuc(snuc);
00075         }

void chkpt_wt_snumg ( int * snumg )

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

Definition at line 75 of file snumg.cc.

References psi::Chkpt::wt_snumg().

00076         {
00077                 _default_chkpt_lib_->wt_snumg(snumg);
00078         }

void chkpt_wt_sopi ( int * sopi )

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

Definition at line 79 of file sopi.cc.

References psi::Chkpt::wt_sopi().

00080         {
00081                 _default_chkpt_lib_->wt_sopi(sopi);
00082         }

void chkpt_wt_sprim ( int * sprim )

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

Definition at line 75 of file sprim.cc.

References psi::Chkpt::wt_sprim().

00076         {
00077                 _default_chkpt_lib_->wt_sprim(sprim);
00078         }

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

Definition at line 80 of file statespi.cc.

References psi::Chkpt::wt_statespi().

00081         {
00082                 _default_chkpt_lib_->wt_statespi(statespi);
00083         }

void chkpt_wt_stype ( int * stype )

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

Definition at line 74 of file stype.cc.

References psi::Chkpt::wt_stype().

00075         {
00076                 _default_chkpt_lib_->wt_stype(stype);
00077         }

void chkpt_wt_sym_label ( char * sym_label )

chkpt_wt_sym_label(): Writes out the symmetry label.

Parameters:

symmetry

= symmetry label.

returns none

Definition at line 66 of file sym_label.cc.

References psi::Chkpt::wt_sym_label().

00067         {
00068                 _default_chkpt_lib_->wt_sym_label(sym_label);
00069         }

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

Definition at line 71 of file symoper.cc.

References psi::Chkpt::wt_symoper().

00072         {
00073                 _default_chkpt_lib_->wt_symoper(symoper);
00074         }

void chkpt_wt_us2s ( int * us2s )

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

Definition at line 71 of file us2s.cc.

References psi::Chkpt::wt_us2s().

00072         {
00073                 _default_chkpt_lib_->wt_us2s(us2s);
00074         }

void chkpt_wt_usotao ( double ** usotao )

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

Parameters:

usotao

= A num_so by num_ao matrix of doubles

returns: none

Definition at line 79 of file usotao.cc.

References psi::Chkpt::wt_usotao().

00080         {
00081                 _default_chkpt_lib_->wt_usotao(usotao);
00082         }

void chkpt_wt_usotbf ( double ** usotbf )

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

Definition at line 77 of file usotbf.cc.

References psi::Chkpt::wt_usotbf().

00078         {
00079                 _default_chkpt_lib_->wt_usotbf(usotbf);
00080         }

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

Definition at line 73 of file lib/libchkpt/zmat.cc.

References psi::Chkpt::wt_zmat().

Referenced by psi::extrema::zmat::write_chkpt().

00074         {
00075                 _default_chkpt_lib_->wt_zmat(z_geom);
00076         }

int * Chkpt::rd_am2canon_shell_order ( void ) [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

Definition at line 28 of file am2canon_shell_order.cc.

References psi::Chkpt::free(), and psi::PSIO::read_entry().

Referenced by chkpt_rd_am2canon_shell_order().

00029 {
00030         int *am2can_sh_ord, nshell;
00031         char *keyword;
00032         keyword = build_keyword("AM -> canonical shell map"); 
00033 
00034         nshell = rd_nshell();
00035         am2can_sh_ord = array<int>(nshell);
00036 
00037         psio->read_entry(PSIF_CHKPT, keyword, (char *) am2can_sh_ord,
00038                 nshell*sizeof(int));
00039 
00040         free(keyword);
00041         return am2can_sh_ord;
00042 }

void Chkpt::wt_am2canon_shell_order ( int * am2can_sh_ord ) [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

Definition at line 56 of file am2canon_shell_order.cc.

References psi::Chkpt::free(), and psi::PSIO::write_entry().

Referenced by chkpt_wt_am2canon_shell_order().

00057 {
00058         int nshell;
00059         char *keyword;
00060         keyword = build_keyword("AM -> canonical shell map");
00061 
00062         nshell = rd_nshell();
00063 
00064         psio->write_entry(PSIF_CHKPT, keyword, (char *) am2can_sh_ord,
00065                 nshell*sizeof(int));
00066 
00067   free(keyword);
00068 }

libchkpt: The Checkpoint Interface library

Files

Functions

Detailed Description

Function Documentation


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	exps.cc
file	felement.cc
file	fgeom.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	nao.cc
file	natom.cc
file	ncalcs.cc
file	nfzc.cc
file	nfzv.cc
file	nirreps.cc
file	nmo.cc
file	nprim.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	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)
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)
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 (char *label)
void	chkpt_wt_e_labeled (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 (char *keyword)
double *	chkpt_rd_exps (void)
void	chkpt_wt_exps (double *exps)
char **	chkpt_rd_felement (void)
void	chkpt_wt_felement (char **label)
double **	chkpt_rd_fgeom (void)
void	chkpt_wt_fgeom (double **fgeom)
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)
int	chkpt_rd_nallatom (void)
void	chkpt_wt_nallatom (int num_allatoms)
int	chkpt_rd_nao (void)
void	chkpt_wt_nao (int nao)
int	chkpt_rd_natom (void)
void	chkpt_wt_natom (int natom)
int	chkpt_rd_ncalcs (void)
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)
int	chkpt_rd_nshell (void)
void	chkpt_wt_nshell (int nshell)
int	chkpt_rd_nso (void)
void	chkpt_wt_nso (int nso)
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)
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 (char *prefix)
void	chkpt_set_prefix (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)
int	chkpt_rd_ref (void)
void	chkpt_wt_ref (int refnum)
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)
int *	chkpt_rd_shells_per_am (void)
void	chkpt_wt_shells_per_am (int *shells_per_am)
int *	chkpt_rd_sloc (void)
void	chkpt_wt_sloc (int *sloc)
int *	chkpt_rd_snuc (void)
void	chkpt_wt_snuc (int *snuc)
int *	chkpt_rd_snumg (void)
void	chkpt_wt_snumg (int *snumg)
int *	chkpt_rd_sopi (void)
void	chkpt_wt_sopi (int *sopi)
int *	chkpt_rd_sprim (void)
void	chkpt_wt_sprim (int *sprim)
int *	chkpt_rd_statespi (void)
void	chkpt_wt_statespi (int *statespi)
int *	chkpt_rd_stype (void)
void	chkpt_wt_stype (int *stype)
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)
double **	chkpt_rd_usotao (void)
void	chkpt_wt_usotao (double **usotao)
double **	chkpt_rd_usotbf (void)
void	chkpt_wt_usotbf (double **usotbf)
struct z_entry *	chkpt_rd_zmat (void)
void	chkpt_wt_zmat (struct z_entry *z_geom)
int *	psi::Chkpt::rd_am2canon_shell_order (void)
void	psi::Chkpt::wt_am2canon_shell_order (int *)