13#ifndef included_MPQC_GaussianBasis_Shell_Impl_hh
14#define included_MPQC_GaussianBasis_Shell_Impl_hh
16#ifndef included_sidl_cxx_hh
19#ifndef included_MPQC_GaussianBasis_Shell_IOR_h
20#include "MPQC_GaussianBasis_Shell_IOR.h"
25#ifndef included_Chemistry_QC_GaussianBasis_AngularType_hh
26#include "Chemistry_QC_GaussianBasis_AngularType.hh"
28#ifndef included_MPQC_GaussianBasis_Shell_hh
29#include "MPQC_GaussianBasis_Shell.hh"
31#ifndef included_sidl_BaseInterface_hh
32#include "sidl_BaseInterface.hh"
34#ifndef included_sidl_ClassInfo_hh
35#include "sidl_ClassInfo.hh"
40#include <chemistry/qc/basis/basis.h>
42using namespace Chemistry::QC::GaussianBasis;
71 GaussianBasis_Shell self;
77 AngularType angular_type_;
92 self(s,
true) { _ctor(); }
189 ::Chemistry::QC::GaussianBasis::AngularType
201 ::Chemistry::QC::GaussianBasis::AngularType
Symbol "MPQC.GaussianBasis_Shell" (version 0.2)
Definition: MPQC_GaussianBasis_Shell_Impl.hh:66
void initialize(void *scshell)
user defined non-static method.
::Chemistry::QC::GaussianBasis::AngularType get_angular_type()
Get the angular type for the shell.
void print_shell()
Print the shell data.
int64_t get_n_primitive()
Get the number of primitives in the shell.
::Chemistry::QC::GaussianBasis::AngularType get_contraction_angular_type(int64_t connum)
Get the angular type for a single contraction.
int64_t get_max_angular_momentum()
Get the max angular momentum of any contraction in the shell.
double get_exponent(int64_t expnum)
Get the exponent for a primitive.
int64_t get_angular_momentum(int64_t connum)
Get the angular momentum for a single contraction.
double get_contraction_coef(int64_t connum, int64_t expnum)
Get the coefficient for an unnormalized primitive in a contraction.
int64_t get_n_contraction()
Get the number of contractions in the shell.
A Gaussian orbital shell.
Definition: gaussshell.h:48
A template class that maintains references counts.
Definition: ref.h:332