#include <MPQC_GaussianBasis_Shell_Impl.hh>
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. | |
Static Public Member Functions | |
static void | _load () |
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.
int64_t MPQC::GaussianBasis_Shell_impl::get_n_contraction | ( | ) | throw () |
Get the number of contractions in the shell.
int64_t MPQC::GaussianBasis_Shell_impl::get_n_primitive | ( | ) | throw () |
Get the number of primitives in the shell.
double MPQC::GaussianBasis_Shell_impl::get_contraction_coef | ( | int64_t | connum, | |
int64_t | expnum | |||
) | throw () |
Get the coefficient for an unnormalized primitive in a contraction.
connum | Contraction number. | |
expnum | Primitive number. |
double MPQC::GaussianBasis_Shell_impl::get_exponent | ( | int64_t | expnum | ) | throw () |
Get the exponent for a primitive.
expnum | The primitive number. |
int64_t MPQC::GaussianBasis_Shell_impl::get_angular_momentum | ( | int64_t | connum | ) | throw () |
Get the angular momentum for a single contraction.
connum | Contraction number. |
int64_t MPQC::GaussianBasis_Shell_impl::get_max_angular_momentum | ( | ) | throw () |
Get the max angular momentum of any contraction in the shell.
::Chemistry::QC::GaussianBasis::AngularType MPQC::GaussianBasis_Shell_impl::get_contraction_angular_type | ( | int64_t | connum | ) | throw () |
Get the angular type for a single contraction.
connum | Contraction number. |
::Chemistry::QC::GaussianBasis::AngularType MPQC::GaussianBasis_Shell_impl::get_angular_type | ( | ) | throw () |
Get the angular type for the shell.