Psi4
overlap.h
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27 
28 #ifndef _psi_src_lib_libmints_overlap_h_
29 #define _psi_src_lib_libmints_overlap_h_
30 
31 #include <vector>
32 #include "psi4/libmints/onebody.h" // needed because we derive from OneBodyAOInt
33 #include "psi4/libmints/osrecur.h"
34 
35 namespace psi {
36 
37  class BasisSet;
38  class GaussianShell;
39  class IntegralFactory;
40  class SphericalTransform;
41  class Matrix;
42 
48 class OverlapInt : public OneBodyAOInt
49 {
52 
54  void compute_pair(const GaussianShell& , const GaussianShell&);
55  void compute_pair_deriv1(const GaussianShell& s1, const GaussianShell& s2);
56  void compute_pair_deriv2(const GaussianShell&, const GaussianShell&);
57 
58 public:
60  OverlapInt(std::vector<SphericalTransform>&, std::shared_ptr<BasisSet>, std::shared_ptr<BasisSet>, int deriv=0);
61  virtual ~OverlapInt();
62 
64  bool has_deriv1() { return true; }
66  bool has_deriv2() { return true; }
67 };
68 
69 }
70 
71 #endif
Definition: onebody.h:55
virtual ~OverlapInt()
Definition: libmints/overlap.cc:69
void compute_pair_deriv1(const GaussianShell &s1, const GaussianShell &s2)
Definition: libmints/overlap.cc:157
void compute_pair(const GaussianShell &, const GaussianShell &)
Computes the overlap between a given shell pair.
Definition: libmints/overlap.cc:75
ObaraSaikaTwoCenterRecursion overlap_recur_
Generic Obara Saika recursion object.
Definition: overlap.h:51
bool has_deriv1()
Does the method provide first derivatives?
Definition: overlap.h:64
void compute_pair_deriv2(const GaussianShell &, const GaussianShell &)
Definition: libmints/overlap.cc:265
OverlapInt(std::vector< SphericalTransform > &, std::shared_ptr< BasisSet >, std::shared_ptr< BasisSet >, int deriv=0)
Constructor, it assumes you are not computing derivatives by default.
Definition: libmints/overlap.cc:40
This class computes overlap integrals and soon overlap integral derivatives. Use an IntegralFactory t...
Definition: overlap.h:48
Gaussian orbital shell.
Definition: gshell.h:191
Generic Obara and Saika recursion object.
Definition: osrecur.h:37
bool has_deriv2()
Does the method provide second derivatives?
Definition: overlap.h:66
int deriv() const
What order of derivative was requested?
Definition: onebody.h:130