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Gaussian formatted checkpoint file format (fchk, fch, fck)¶ A formatted text file containing the results of a Gaussian calculation. Currently supports reading molecular geometries from fchk files. The surface data may be generated from a Gaussian checkpoint file or be read in from a cube file. Note that there are two steps involved in actually displaying a surface: Obtaining a cube by generating it or reading it in. Generating the actual surface for display.
The Integrals-With-Labels Library Up:The Checkpoint File Library Previous:InitializationContents
Functions for reading information from the checkpoint file
char *file30_rd_corr_lab()Reads in a label from file30 which describes thewavefunction used to get the correlated energy which is stored infile30 (see file30_rd_ecorr()).
| Arguments: | takes no arguments. |
| Returns: | a string, like 'CISD', or 'MCSCF' orsome other wavefunction designation. |
char *file30_rd_label()
Reads the main file30 label.
| Arguments: | takes no arguments. |
| Returns: | calculation label. |
char *file30_rd_sym_label()
Reads the label for the point group.
| Arguments: | takes no arguments. |
| Returns: | point group label. |
Functions that return char**
char **file30_rd_irr_labs()Read in the symmetry labels for all irreps in thepoint group in which the molecule is considered.
| Arguments: | takes no arguments. |
| Returns: | an array of labels (strings) which denotethe irreps for the point group in which the molecule is considered,_regardless_ of whether there exist any symmetry orbitals whichtransform as that irrep. |
char **file30_rd_hfsym_labs()
Read in the symmetry labels _only_ for those irrepswhich have basis functions.
| Arguments: | takes no arguments. |
| Returns: | an array of labels (strings) which denotethe irreps which have basis functions (in Cotton ordering). For DZ orSTO-3G water, for example, in symmetry, this would be an array ofthree labels: 'A1', 'B1', and 'B2'. |
Reads in the dimensionality (up to a sign) of ALPHA and BETA vectors of two-electron coupling coefficients for open shells. (see file30_rd_ccvecs())Note : iopen = MM * (MM + 1), where MM is the total number ofirreps containing singly occupied orbitals.
| Arguments: | takes no arguments. |
| Returns: | the +/- dimensionality of ALPHA and BETA vectors of coupling coefficients for open shells. |
int file30_rd_max_am()
Reads in the maximum orbital quantum number of AOs in the basis.
Read Checkpoint File Gaussian Tool
| Arguments: | takes no arguments. |
| Returns: | the maximum orbital quantum number of AOs in the basis. |
int file30_rd_mxcoef()
Reads the value of the constant mxcoef.
| Arguments: | takes no arguments. |
| Returns: | the sum of the squares of the number of symmetryorbitals for each irrep. This gives the number of elements in thenon-zero symmetry blocks of the SCF eigenvector. For STO-3G watermxcoef. |
int file30_rd_nao()
Reads in the total number of atomic orbitals (read: Cartesian Gaussian functions).
| Arguments: | takes no arguments. |
| Returns: | total number of atomic orbitals. |
int file30_rd_natom()
Reads in the total number of atoms.
| Arguments: | takes no arguments. |
| Returns: | total number of atoms. |
int file30_rd_ncalcs()
Reads in the total number of calculations (always 1).
| Arguments: | takes no arguments. |
| Returns: | total number of calculations in file30. |
int file30_rd_nirreps()
Reads in the total number of irreducible representationsin the point group in which the molecule is being considered.
| Arguments: | takes no arguments. |
| Returns: | total number of irreducible representations. |
int file30_rd_nmo()
Reads in the total number of molecular orbitals (may be differentfrom the number of basis functions).
| Arguments: | takes no arguments. |
| Returns: | total number of molecular orbitals. |
int file30_rd_nprim()
Reads in the total number of primitive Gaussian functions (only primitives of _symmetry independent_ atoms are counted!).
| Arguments: | takes no arguments. |
| Returns: | total number of primitive Gaussian functions. |
int file30_rd_nshell()
Reads in the total number of shells. For example, DZP basis set for carbon atom (contraction scheme ) has a total of 15 basis functions, 15 primitives, and 7 shells. Shells of _all_ atoms are counted(not only of the symmetry independent; compare file30_rd_nprim).
| Arguments: | takes no arguments. |
| Returns: | total number of shells. |
int file30_rd_nso()
Reads in the total number of symmetry-adapted basis functions (read:Cartesian or Spherical Harmonic Gaussians).
| Arguments: | takes no arguments. |
| Returns: | total number of SOs. |
int file30_rd_nsymhf()
Reads in the total number of irrepsin the point group in which the molecule is being considered whichhave non-zero number of basis functions. For STO-3G or DZ water, forexample, this is three, even though nirreps is 4 (compareint file30_rd_nirreps()).
| Arguments: | takes no arguments. |
| Returns: | total number of irreducible representationswith a non-zero number of basis functions. |
int file30_rd_num_unique_atom()
Reads in the number of symmetry unique atoms.
| Arguments: | takes no arguments. |
| Returns: | number of symmetry unique atoms. |
int file30_rd_num_unique_shell()
Reads in the number of symmetry unique shells.
| Arguments: | takes no arguments. |
| Returns: | number of symmetry unique shells. |
int file30_rd_phase_check()
Reads the phase flag???
| Arguments: | takes no arguments. |
| Returns: | flag. |
Reads the reference type from the flag in file30.0 = RHF, 1 = UHF, 2 = ROHF, 3 = TCSCF.
| Arguments: | takes no arguments. |
| Returns: | flag indicating the reference. |
Reads the rigid rotor type the molecule represents.0 = asymmetric, 1 = symmetric, 2 = spherical, 3 = linear, 6 = atom.
| Arguments: | takes no arguments. |
| Returns: | rigid rotor type. |
Functions that return int*
int *file30_rd_am2canon_shell_order()Reads in the the mapping array from the angmom-orderedto the canonical (in the order of appearance) list of shells.
| Arguments: | takes no arguments. |
| Returns: | an array nshell long that maps shells from the angmom-orderedto the canonical (in the order of appearance) order. |
Reads in symmetry positions of atoms.Allowed values are as follows:
- 1 - atom in a general position
- 2 - atom on the c2z axis
- 4 - atom on the c2y axis
- 8 - atom on the 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
| Arguments: | takes no arguments. |
| Returns: | an array of symmetry positions of atoms. |
int *file30_rd_clsdpi()
Reads in an array which has an element for each irrep of thepoint group of the molecule (n.b. not just the oneswith a non-zero number of basis functions). Each elementcontains the number of doubly occupied MOs for that irrep.
| Arguments: | takes no arguments. |
| Returns: | the number of doubly occupied MOs per irrep. |
int *file30_rd_openpi()
Reads in an array which has an element for each irrep of thepoint group of the molecule (n.b. not just the oneswith a non-zero number of basis functions). Each elementcontains the number of singly occupied MOs for that irrep.
| Arguments: | takes no arguments. |
| Returns: | the number of singly occupied MOs per irrep. |
int *file30_rd_orbspi()
Reads in the number of MOs in each irrep.
| Arguments: | takes no arguments. |
| Returns: | the number of MOs in each irrep. |
int *file30_rd_shells_per_am()
Reads in the number of shells in each angmom block.
| Arguments: | takes no arguments. |
| Returns: | the number of shells in each angmom block. |
file30_rd_sloc()
Read in an array of pointers to the first AOfrom each shell.
| Arguments: | takes no arguments. |
| Returns: | Read in an array nshell long of pointers tothe first AO from each shell. |
file30_rd_sloc_new()
Read in an array of pointers to the first basisfunction (not AO as file30_rd_sloc does)from each shell.
| Arguments: | takes no arguments. |
| Returns: | an array nshell long of pointers tothe first basis function from each shell. |
int *file30_rd_snuc()
Reads in an array of pointers to the nuclei on which shells are centered.
| Arguments: | takes no arguments. |
| Returns: | an array nshell long of pointers to the nuclei on which shellsare centered. |
Reads in array of the numbers of the primitiveGaussians in the shells.
| Arguments: | takes no arguments. |
| Returns: | an array nshell long of the numbers of the primitive Gaussians in shells. |
int *file30_rd_sprim()
Reads in pointers to the first primitivefrom each shell.
| Arguments: | takes no arguments. |
| Returns: | an array nshell long of pointers to the first primitive from each shells. |
file30_rd_sopi()
Read in the number of symmetry-adapted basis functions in each symmetry block.
| Arguments: | takes no arguments. |
| Returns: | an array nirreps long of the numbers ofsymmetry orbitals in symmetry blocks. |
int *file30_rd_stype()
Reads in angular momentum numbers ofthe shells.
| Arguments: | takes no arguments. |
| Returns: | Returns an array nshell long ofthe angular momentum numbers of the shells. |
int *file30_rd_symoper()
Read in the mapping array between 'canonical' orderingof the symmetry operations of the point group and theone defined in symmetry.h.
| Arguments: | takes no arguments. |
| Returns: | a mapping array nirrep long |
Read in the mapping array from the symmetry-unique atom list to the full atom list.
| Arguments: | takes no arguments. |
| Returns: | a mapping array num_unique_atom long |
Read in the mapping array from the symmetry-unique shell listto the full shell list.
| Arguments: | takes no arguments. |
| Returns: | a mapping array num_unique_shell long |
Reads the transformation properties of the nucleiunder the operations allowed for the particular symmetry point groupin which the molecule is considered.
| Arguments: | takes no arguments. |
| Returns: | a matrix of integers. Each row correspondsto a particular symmetry operation, while each column corresponds toa particular atom. The value of ict[2][1], then, should be interpretedin the following manner: application of the third symmetry operation of the relavant point group, the second atom is placed in the locationoriginally occupied by the atom number ict[2][1]. |
int **file30_rd_shell_transm()
Reads in the transformation matrix for the shells. Each row of the matrix is the orbit of the shell under symmetry operations of the point group.
| Arguments: | takes no arguments. |
| Returns: | a matrix of nshell*nirreps integers. |
Functions that return double
double file30_rd_ecorr()Reads in the correlation energy stored in file30. To get someinformation (a label) on the type of correlated wavefunctionused to get this energy, see file30_rd_corr_lab().
| Arguments: | takes no arguments. |
| Returns: | the correlation energy. |
double file30_rd_enuc()
Reads in the nuclear repulsion energy
| Arguments: | takes no arguments. |
| Returns: | the nuclear repulsion energy. |
double file30_rd_eref()
Reads in the reference energy (may be different from HF energy).
| Arguments: | takes no arguments. |
| Returns: | the reference energy. |
double file30_rd_escf()
Reads in the SCF HF energy.
| Arguments: | takes no arguments. |
| Returns: | the SCF HF energy. |
double *file30_rd_alpha_evals()
double *file30_rd_beta_evals()
Reads in the (spin-restricted HF, UHF, and UHF) eigenvalues:the orbital energies.
| Arguments: | take no arguments. |
| Returns: | an array of _all_ of the SCF eigenvalues,ordered by irrep, and by increasing energy within each irrep.(i.e. for STO-3G water, the four eigenvalues all come first, andthose four are ordered from lowest energy to highest energy,followed by the single eigenvalue, etc. -- Pitzer ordering) |
double *file30_rd_exps()
Reads in the exponents of the primitive Gaussian functions.
| Arguments: | takes no arguments. |
| Returns: | an array of doubles. |
double *file30_rd_zvals()
Reads in nuclear charges.
| Arguments: | takes no arguments. |
| Returns: | an array natom long of nuclear charges (as doubles). |
Functions that return double**
double **file30_rd_blk_scf(int irrep)double **file30_rd_alpha_blk_scf(int irrep)
double **file30_rd_beta_blk_scf(int irrep)
Reads in a symmetry block of the (RHF, UHF, UHF) eigenvector.
| Arguments: | int irrep, designates the desired symmetry block |
| Returns: | a square matrix has orbspi[irrep]rows. The eigenvectors are stored with the column index denoting MOs and the row index denoting SOs: this means that scf_vector[i][j] is the contribution of the th SO to the th MO. |
double **file30_rd_ccvecs()
Reads in a matrix rows of which are ALPHA (ccvecs[0]) and BETA (ccvecs[1]) matrices of couplingcoefficients 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 is stated in themanual pages for CSCF, but according to Pitzer (no reference yet)and are **different** from those in Yamaguchi, Osamura, Goddard, andSchaefer's book 'Analytic Derivative Methods in Ab Initio MolecularElectronic Structure Theory'.
The relationship between the Pitzer's and Yamaguchi's conventions is as 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.
| Arguments: | takes no arguments. |
| Returns: | double **ccvecs, a matrix 2 by abs(iopen) rows of which are couplingcoefficient matrices for open-shells in packed form.For definition of iopen see file30_rd_iopen(). |
file30_rd_contr_full()
Read Checkpoint File Gaussian Form
Reads in the normalized contraction coefficients.| Arguments: | takes no arguments. |
| Returns: | a matrix MAXANGMOM (a constant defined in file30_params.h)by the total number of primitives nprim;each primitive Gaussian contributes to only one shell (and onebasis function, of course), so most of these values are zero. |
double **file30_rd_geom()
Reads in the cartesian geometry.
| Arguments: | takes no arguments. |
| Returns: | The cartesian geometry is returned as a matrixof doubles. The row index is the atomic index, and the column is thecartesian direction index (x=0, y=1, z=2). Therefore, geom[2][0]would be the x-coordinate of the third atom. |
file30_rd_lagr()
file30_rd_alpha_lagr()
file30_rd_beta_lagr()
Reads in an (RHF, UHF, UHF) Lagrangian matrix in MO basis.
| Arguments: | takes no arguments. |
| Returns: | a matrix nmo by nmo. |
double **file30_rd_scf()
double **file30_rd_alpha_scf()
double **file30_rd_beta_scf()
Reads in the (RHF, UHF, UHF) eigenvector.
| Arguments: | takes no arguments. |
| Returns: | a square matrix of dimensions nmoby nmo (see: file30_rd_nmo()).The symmetry blocks of the SCF vector appearon the diagonal of this matrix. |
file30_rd_schwartz()
Reads in the table of maxima of Schwartz integrals (ij|ij)for each shell doublet.
| Arguments: | takes no arguments. |
| Returns: | NULL if no table is present in the checkpoint file,a matrix nshell by nshell otherwise. |
file30_rd_usotao_new()
Reads in an AO to SO transformation matrix.
| Arguments: | takes no arguments. |
| Returns: | a nso by nao matrix of doubles. |
file30_rd_usotbf()
Reads in a basis function to SO transformation matrix.
| Arguments: | takes no arguments. |
| Returns: | a nso by nso matrix of doubles. |
The z-matrix is read from file30 as an array of z_entry structswhich are declared in file30.h. This structure contains the reference atom,an optimization flag, the coordinate value, and any label used for each internal coordinate. When not applicable (such as the first few lines of a z-matrix) atom variables are given values of -1,opt variables are given values of -1, val variables aregiven values of -999.9, and label strings are left empty. file30_rd_zmat()
Reads in the z-matrix
| Arguments: | takes no arguments. |
| Returns: | struct*z_entry natom long. |
Next:The Integrals-With-Labels Library Up:The Checkpoint File Library