Psi4
quadrupole.h
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28 
29 #ifndef _psi_src_lib_libmints_quadrupole_h_
30 #define _psi_src_lib_libmints_quadrupole_h_
31 
32 #include <vector>
33 #include "typedefs.h"
34 #include "psi4/libmints/osrecur.h"
35 #include "psi4/libmints/onebody.h"
36 #include "psi4/libmints/integral.h"
37 namespace psi {
38 
39 class Molecule;
40 class GaussianShell;
41 
47 class QuadrupoleInt : public OneBodyAOInt {
49 
50  // This the work horse function.
51  void compute_pair(const GaussianShell &, const GaussianShell &);
52 
53  public:
54  QuadrupoleInt(std::vector<SphericalTransform> &, std::shared_ptr<BasisSet>, std::shared_ptr<BasisSet>);
55  virtual ~QuadrupoleInt();
56 
57  static SharedVector nuclear_contribution(std::shared_ptr<Molecule> mol, const Vector3 &origin);
58 };
59 
60 } // namespace psi
61 
62 #endif
Definition: onebody.h:55
Definition: vector3.h:38
void compute_pair(const GaussianShell &, const GaussianShell &)
Definition: quadrupole.cc:74
ObaraSaikaTwoCenterRecursion overlap_recur_
Definition: quadrupole.h:48
static SharedVector nuclear_contribution(std::shared_ptr< Molecule > mol, const Vector3 &origin)
Definition: quadrupole.cc:57
Vector3 origin() const
Returns the origin (useful for properties)
Definition: onebody.h:150
QuadrupoleInt(std::vector< SphericalTransform > &, std::shared_ptr< BasisSet >, std::shared_ptr< BasisSet >)
Definition: quadrupole.cc:41
Gaussian orbital shell.
Definition: gshell.h:168
Computes quadrupole integrals. At last check this may not be working. Use an IntegralFactory to creat...
Definition: quadrupole.h:47
Generic Obara and Saika recursion object.
Definition: osrecur.h:38
virtual ~QuadrupoleInt()
Definition: quadrupole.cc:55
std::shared_ptr< Vector > SharedVector
Definition: adc.h:51