Psi4
electrostatic.h
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27 
28 #ifndef _psi_src_lib_libmints_electrostatic_h_
29 #define _psi_src_lib_libmints_electrostatic_h_
31 
32 namespace psi {
33 
34 class BasisSet;
35 class Molecule;
36 class GaussianShell;
37 class ObaraSaikaTwoCenterRecursion;
38 class OneBodyAOInt;
39 class IntegralFactory;
40 class SphericalTransform;
41 class Vector3;
42 
49 {
51  {}
52 
53 public:
55  ElectrostaticInt(std::vector<SphericalTransform>&, std::shared_ptr<BasisSet>, std::shared_ptr<BasisSet>, int deriv=0);
57 
58  // Intel C++ 12 thinks we're trying to overload the "void compute_shell(int, int)" and warns us about it.
59  // The following line is to shut it up.
60  #pragma warning disable 1125
61  void compute_shell(int, int, const Vector3&);
64  void compute_pair(const GaussianShell&, const GaussianShell&, const Vector3&);
65 
66 #if __clang__
67 #pragma clang diagnostic push
68 #pragma clang diagnostic ignored "-Woverloaded-virtual"
69 #endif
70  void compute(SharedMatrix& result, const Vector3&);
72 #if __clang__
73 #pragma clang diagnostic pop
74 #endif
75  bool has_deriv1() { return false; }
77 
78  static SharedVector nuclear_contribution(std::shared_ptr<Molecule> mol);
79 };
80 
81 }
82 
83 #endif
Computes potential integrals. Use an IntegralFactory to create this object.
Definition: potential.h:49
Definition: electrostatic.h:48
void compute_pair(const GaussianShell &, const GaussianShell &)
Definition: electrostatic.h:50
Definition: vector3.h:36
ElectrostaticInt(std::vector< SphericalTransform > &, std::shared_ptr< BasisSet >, std::shared_ptr< BasisSet >, int deriv=0)
Constructor.
Definition: electrostatic.cc:43
static SharedVector nuclear_contribution(std::shared_ptr< Molecule > mol)
Definition: electrostatic.cc:197
void compute(SharedMatrix &result, const Vector3 &)
Computes integrals and stores in result.
Definition: electrostatic.cc:53
bool has_deriv1()
Does the method provide first derivatives?
Definition: electrostatic.h:76
Gaussian orbital shell.
Definition: gshell.h:191
std::shared_ptr< Matrix > SharedMatrix
Definition: adc.h:50
void compute_shell(int, int, const Vector3 &)
Computes integrals between two shells.
Definition: electrostatic.cc:87
int deriv() const
What order of derivative was requested?
Definition: onebody.h:130
~ElectrostaticInt()
Definition: electrostatic.cc:48
std::shared_ptr< Vector > SharedVector
Definition: adc.h:52