#include <gshell.h>
Public Types | |
| enum | PrimitiveType { Normalized, Unnormalized } |
| enum | GaussianType { Cartesian, Pure } |
Public Member Functions | |
| GaussianShell (int nprims, int ncontr, int *am, bool puream, PSI_FLOAT *exps, PSI_FLOAT **ccoeffs, PSI_FLOAT origin[3]) | |
| GaussianShell (const GaussianShell &) | |
| void | print (int id, FILE *outfile) const |
| Print out GaussianShell. | |
| int | num_ao () const |
| Return the number of Cartesian Gaussians in this shell. | |
| int | num_bf () const |
| Return the number of basis functions in this shell. | |
| int | num_prims () const |
| Return the number of primitive Gaussians in this shell. | |
| int | am () const |
| int | am (int ci) const |
| Return the angular momentum of ci'th contraction. | |
| int | max_am () const |
| Return the maximum angular momentum of any contraction in this shell. | |
| int | min_am () const |
| Return the minimum angular momentum of any contraction in this shell. | |
| bool | puream () const |
| Use spherical harmonics Gaussians? | |
| PSI_FLOAT | origin (int i) const |
| Return i'th Cartesian coordinate of the origin. | |
| PSI_FLOAT | exp (int pi) const |
| Return orbital exponent of i'th primitive. | |
| PSI_FLOAT | cc (int ci, int pi) const |
| Return coefficient of pi'th primitive in ci'th contraction. | |
| void | init (int ncn, int nprm, double *e, int *am, GaussianType pure, double **c, int nc, Vector3 ¢er, int start, PrimitiveType pt=GaussianShell::Normalized) |
| int | nprimitive () const |
| The number of primitive Gaussians. | |
| int | ncontraction () const |
| The number of contractions formed from the primitives. | |
| int | nfunction (int) const |
| The number of basis functions. | |
| int | nfunction () const |
| Total number of basis functions. | |
| int | ncartesian () const |
| Total number of functions if this shell was Cartesian. | |
| int | ncartesian (int c) const |
| The number of Cartesian functions for the given contraction. | |
| int | am (int con) const |
| The angular momentum of the given contraction. | |
| int | min_am () const |
| The minimum angular momentum. | |
| int | max_am () const |
| The maximum angular momentum. | |
| char | amchar (int con) const |
| The character symbol for the angular momentum of the given contraction. | |
| bool | is_cartesian (int c) const |
| Returns true if contraction is Cartesian. | |
| bool | is_pure (int c) const |
| Returns true if contraction is pure. | |
| bool | has_pure () const |
| Return true if any contraction is pure. | |
| Vector3 | center () const |
| Returns the center of the Molecule this shell is on. | |
| int | ncenter () const |
| Returns the atom number this shell is on. Used by integral derivatives for indexing. | |
| double | exp (int prim) const |
| Returns the exponent of the given primitive. | |
| double | coef (int ci, int pi) const |
| Return coefficient of pi'th primitive and ci'th contraction. | |
| void | print (FILE *out) const |
| Print out the shell. | |
| double | normalize (int l, int m, int n) |
| Normalize the angular momentum component. | |
| int | function_index () const |
| Basis function index where this shell starts. | |
Friends | |
| class | BasisSet |
| int psi::GaussianShell::am | ( | ) | const |
Return the angular momentum of contractions (throw an exception if contractions of several angular momenta are in this shell)
1.5.6