Psi4
electrostatic.h
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28 
29 #ifndef _psi_src_lib_libmints_electrostatic_h_
30 #define _psi_src_lib_libmints_electrostatic_h_
32 
33 namespace psi {
34 
35 class BasisSet;
36 class Molecule;
37 class GaussianShell;
38 class SphericalTransform;
39 class Vector3;
40 
47 {
49  {}
50 
51 public:
53  ElectrostaticInt(std::vector<SphericalTransform>&, std::shared_ptr<BasisSet>, std::shared_ptr<BasisSet>, int deriv=0);
55 
56  // Intel C++ 12 thinks we're trying to overload the "void compute_shell(int, int)" and warns us about it.
57  // The following line is to shut it up.
58  #pragma warning disable 1125
59  void compute_shell(int, int, const Vector3&);
62  void compute_pair(const GaussianShell&, const GaussianShell&, const Vector3&);
63 
64 #if __clang__
65 #pragma clang diagnostic push
66 #pragma clang diagnostic ignored "-Woverloaded-virtual"
67 #endif
68  void compute(SharedMatrix& result, const Vector3&);
70 #if __clang__
71 #pragma clang diagnostic pop
72 #endif
73  bool has_deriv1() { return false; }
75 
76  static SharedVector nuclear_contribution(std::shared_ptr<Molecule> mol);
77 };
78 
79 }
80 
81 #endif
Computes potential integrals. Use an IntegralFactory to create this object.
Definition: potential.h:50
Definition: electrostatic.h:46
void compute_pair(const GaussianShell &, const GaussianShell &)
Definition: electrostatic.h:48
Definition: vector3.h:37
ElectrostaticInt(std::vector< SphericalTransform > &, std::shared_ptr< BasisSet >, std::shared_ptr< BasisSet >, int deriv=0)
Constructor.
Definition: electrostatic.cc:44
static SharedVector nuclear_contribution(std::shared_ptr< Molecule > mol)
Definition: electrostatic.cc:198
void compute(SharedMatrix &result, const Vector3 &)
Computes integrals and stores in result.
Definition: electrostatic.cc:54
bool has_deriv1()
Does the method provide first derivatives?
Definition: electrostatic.h:74
Gaussian orbital shell.
Definition: gshell.h:222
std::shared_ptr< Matrix > SharedMatrix
Definition: adc.h:49
void compute_shell(int, int, const Vector3 &)
Computes integrals between two shells.
Definition: electrostatic.cc:88
int deriv() const
What order of derivative was requested?
Definition: onebody.h:130
~ElectrostaticInt()
Definition: electrostatic.cc:49
std::shared_ptr< Vector > SharedVector
Definition: adc.h:51