#include <MPQC_GaussianBasis_Molecular_Impl.hh>
Public Member Functions | |
GaussianBasis_Molecular_impl (struct MPQC_GaussianBasis_Molecular__object *s) | |
void | _ctor () |
void | _dtor () |
void | initialize (void *scbasis, const ::std::string &label) throw () |
user defined non-static method. | |
void * | sc_gbs_pointer () throw () |
user defined non-static method. | |
::std::string | get_label () throw () |
Get the user specified name. | |
int64_t | get_n_basis () throw () |
Get the number of basis functions. | |
int64_t | get_n_shell () throw () |
Get the number of shells. | |
int64_t | get_max_angular_momentum () throw () |
Get the max angular momentum for any contraction in the basis set. | |
::Chemistry::QC::GaussianBasis::AngularType | get_angular_type () throw () |
Get the angular type. | |
::Chemistry::QC::GaussianBasis::Atomic | get_atomic (int64_t atomnum) throw () |
Get an atomic basis set. | |
::Chemistry::Molecule | get_molecule () throw () |
Get the molecule. | |
void | print_molecular () throw () |
Print the molecular basis 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.
::std::string MPQC::GaussianBasis_Molecular_impl::get_label | ( | ) | throw () |
Get the user specified name.
int64_t MPQC::GaussianBasis_Molecular_impl::get_n_basis | ( | ) | throw () |
Get the number of basis functions.
int64_t MPQC::GaussianBasis_Molecular_impl::get_n_shell | ( | ) | throw () |
Get the number of shells.
int64_t MPQC::GaussianBasis_Molecular_impl::get_max_angular_momentum | ( | ) | throw () |
Get the max angular momentum for any contraction in the basis set.
::Chemistry::QC::GaussianBasis::AngularType MPQC::GaussianBasis_Molecular_impl::get_angular_type | ( | ) | throw () |
Get the angular type.
::Chemistry::QC::GaussianBasis::Atomic MPQC::GaussianBasis_Molecular_impl::get_atomic | ( | int64_t | atomnum | ) | throw () |
Get an atomic basis set.
atomnum | Atom number. |
::Chemistry::Molecule MPQC::GaussianBasis_Molecular_impl::get_molecule | ( | ) | throw () |
Get the molecule.