Psi4
electrostatic.h
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28 
29 #ifndef _psi_src_lib_libmints_electrostatic_h_
30 #define _psi_src_lib_libmints_electrostatic_h_
31 
33 #include "psi4/pragma.h"
34 
35 namespace psi {
36 
37 class BasisSet;
38 class Molecule;
39 class GaussianShell;
40 class SphericalTransform;
41 class Vector3;
42 
49  void compute_pair(const GaussianShell&, const GaussianShell&) {}
50 
51  public:
53  ElectrostaticInt(std::vector<SphericalTransform>&, std::shared_ptr<BasisSet>, std::shared_ptr<BasisSet>,
54  int deriv = 0);
56 
57 // Intel C++ 12 thinks we're trying to overload the "void compute_shell(int, int)" and warns us about it.
58 // The following line is to shut it up.
59 #pragma warning disable 1125
60  void compute_shell(int, int, const Vector3&);
63  void compute_pair(const GaussianShell&, const GaussianShell&, const Vector3&);
64 
65  PRAGMA_WARNING_PUSH
66  PRAGMA_WARNING_IGNORE_OVERLOADED_VIRTUAL
68  void compute(SharedMatrix& result, const Vector3&);
70 
72  bool has_deriv1() { return false; }
73 
74  static SharedVector nuclear_contribution(std::shared_ptr<Molecule> mol);
75 };
76 
77 } // namespace psi
78 
79 #endif
Computes potential integrals. Use an IntegralFactory to create this object.
Definition: potential.h:50
PRAGMA_WARNING_POP bool has_deriv1()
Does the method provide first derivatives?
Definition: electrostatic.h:72
Definition: electrostatic.h:48
void compute_pair(const GaussianShell &, const GaussianShell &)
Definition: electrostatic.h:49
Definition: vector3.h:38
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:191
PRAGMA_WARNING_PUSH PRAGMA_WARNING_IGNORE_OVERLOADED_VIRTUAL void compute(SharedMatrix &result, const Vector3 &)
Computes integrals and stores in result.
Definition: electrostatic.cc:50
PRAGMA_WARNING_PUSH PRAGMA_WARNING_IGNORE_DEPRECATED_DECLARATIONS PRAGMA_WARNING_POP
Definition: integraliter.cc:43
Gaussian orbital shell.
Definition: gshell.h:168
std::shared_ptr< Matrix > SharedMatrix
Definition: adc.h:49
void compute_shell(int, int, const Vector3 &)
Computes integrals between two shells.
Definition: electrostatic.cc:83
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:51