Psi4
angularmomentum.h
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27 
28 #ifndef _psi_src_lib_libmints_angularmomentum_h_
29 #define _psi_src_lib_libmints_angularmomentum_h_
30 
31  #include "psi4/pragma.h"
32  PRAGMA_WARNING_PUSH
33  PRAGMA_WARNING_IGNORE_DEPRECATED_DECLARATIONS
34  #include <memory>
36 #include "psi4/libmints/onebody.h"
37 #include "psi4/libmints/osrecur.h"
38 
39 namespace psi {
40 
41 class BasisSet;
42 class GaussianShell;
43 class IntegralFactory;
44 class SphericalTransform;
45 
52 {
55 
57  void compute_pair(const GaussianShell&, const GaussianShell&);
59 // void compute_pair_deriv1(const GaussianShell&, const GaussianShell&);
60 
61 public:
63  AngularMomentumInt(std::vector<SphericalTransform>&, std::shared_ptr<BasisSet>, std::shared_ptr<BasisSet>, int deriv=0);
65  virtual ~AngularMomentumInt();
66 
68  bool has_deriv1() { return true; }
69 };
70 
71 }
72 
73 #endif
Definition: onebody.h:55
ObaraSaikaTwoCenterRecursion overlap_recur_
Obara and Saika recursion object to be used.
Definition: angularmomentum.h:54
Definition: angularmomentum.h:51
AngularMomentumInt(std::vector< SphericalTransform > &, std::shared_ptr< BasisSet >, std::shared_ptr< BasisSet >, int deriv=0)
Computes the dipole derivative between two gaussian shells.
Definition: angularmomentum.cc:42
bool has_deriv1()
Does the method provide first derivatives?
Definition: angularmomentum.h:68
void compute_pair(const GaussianShell &, const GaussianShell &)
Computes the dipole between two gaussian shells.
Definition: angularmomentum.cc:69
PRAGMA_WARNING_PUSH PRAGMA_WARNING_IGNORE_DEPRECATED_DECLARATIONS PRAGMA_WARNING_POP
Definition: integraliter.cc:42
Gaussian orbital shell.
Definition: gshell.h:191
Generic Obara and Saika recursion object.
Definition: osrecur.h:37
int deriv() const
What order of derivative was requested?
Definition: onebody.h:130
virtual ~AngularMomentumInt()
Virtual destructor.
Definition: angularmomentum.cc:63