Public Member Functions |
|
| GaussianBasis_Shell_impl (struct MPQC_GaussianBasis_Shell__object *s) |
|
void | _ctor () |
|
void | _dtor () |
|
void | initialize (void *scshell) throw () |
| | user defined non-static method.
|
| int64_t | get_n_contraction () throw () |
| | Get the number of contractions in the shell.
|
| int64_t | get_n_primitive () throw () |
| | Get the number of primitives in the shell.
|
| double | get_contraction_coef (int64_t connum, int64_t expnum) throw () |
| | Get the coefficient for an unnormalized primitive in a contraction.
|
| double | get_exponent (int64_t expnum) throw () |
| | Get the exponent for a primitive.
|
| int64_t | get_angular_momentum (int64_t connum) throw () |
| | Get the angular momentum for a single contraction.
|
| int64_t | get_max_angular_momentum () throw () |
| | Get the max angular momentum of any contraction in the shell.
|
| ::Chemistry::QC::GaussianBasis::AngularType | get_contraction_angular_type (int64_t connum) throw () |
| | Get the angular type for a single contraction.
|
| ::Chemistry::QC::GaussianBasis::AngularType | get_angular_type () throw () |
| | Get the angular type for the shell.
|
|
void | print_shell () throw () |
| | Print the shell data.
|
Symbol "MPQC.GaussianBasis_Shell" (version 0.2)
GaussianBasis_Shell_impl implements a class interface for
gaussian shell data.
This is an implementation of a SIDL interface. The stub code is generated by the Babel tool. Do not make modifications outside of splicer blocks, as these will be lost. This is a server implementation for a Babel class, the Babel client code is provided by the cca-chem-generic package.