Psi4
angularmomentum.h
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28 
29 #ifndef _psi_src_lib_libmints_angularmomentum_h_
30 #define _psi_src_lib_libmints_angularmomentum_h_
31 
32 #include "psi4/pragma.h"
33 PRAGMA_WARNING_PUSH
34 PRAGMA_WARNING_IGNORE_DEPRECATED_DECLARATIONS
35 #include <memory>
37 #include "psi4/libmints/onebody.h"
38 #include "psi4/libmints/osrecur.h"
39 
40 namespace psi {
41 
42 class BasisSet;
43 class GaussianShell;
44 class SphericalTransform;
45 
54 
56  void compute_pair(const GaussianShell&, const GaussianShell&) override;
58  // void compute_pair_deriv1(const GaussianShell&, const GaussianShell&);
59 
60  public:
62  AngularMomentumInt(std::vector<SphericalTransform>&, std::shared_ptr<BasisSet>, std::shared_ptr<BasisSet>,
63  int deriv = 0);
65  ~AngularMomentumInt() override;
66 
68  bool has_deriv1() override { return true; }
69 };
70 
71 } // namespace psi
72 
73 #endif
Definition: onebody.h:55
ObaraSaikaTwoCenterRecursion overlap_recur_
Obara and Saika recursion object to be used.
Definition: angularmomentum.h:53
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:43
~AngularMomentumInt() override
Virtual destructor.
Definition: angularmomentum.cc:63
void compute_pair(const GaussianShell &, const GaussianShell &) override
Computes the dipole between two gaussian shells.
Definition: angularmomentum.cc:66
PRAGMA_WARNING_PUSH PRAGMA_WARNING_IGNORE_DEPRECATED_DECLARATIONS PRAGMA_WARNING_POP
Definition: integraliter.cc:43
Gaussian orbital shell.
Definition: gshell.h:168
Generic Obara and Saika recursion object.
Definition: osrecur.h:40
int deriv() const
What order of derivative was requested?
Definition: onebody.h:130
bool has_deriv1() override
Does the method provide first derivatives?
Definition: angularmomentum.h:68