Psi4
overlap.h
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28 
29 #ifndef _psi_src_lib_libmints_overlap_h_
30 #define _psi_src_lib_libmints_overlap_h_
31 
32 #include <vector>
33 #include "psi4/libmints/onebody.h" // needed because we derive from OneBodyAOInt
34 #include "psi4/libmints/osrecur.h"
35 
36 namespace psi {
37 
38  class BasisSet;
39  class GaussianShell;
40  class SphericalTransform;
41 
47 class OverlapInt : public OneBodyAOInt
48 {
51 
53  void compute_pair(const GaussianShell& , const GaussianShell&);
54  void compute_pair_deriv1(const GaussianShell& s1, const GaussianShell& s2);
55  void compute_pair_deriv2(const GaussianShell&, const GaussianShell&);
56 
57 public:
59  OverlapInt(std::vector<SphericalTransform>&, std::shared_ptr<BasisSet>, std::shared_ptr<BasisSet>, int deriv=0);
60  virtual ~OverlapInt();
61 
63  bool has_deriv1() { return true; }
65  bool has_deriv2() { return true; }
66 };
67 
68 }
69 
70 #endif
Definition: onebody.h:55
virtual ~OverlapInt()
Definition: libmints/overlap.cc:70
void compute_pair_deriv1(const GaussianShell &s1, const GaussianShell &s2)
Definition: libmints/overlap.cc:158
void compute_pair(const GaussianShell &, const GaussianShell &)
Computes the overlap between a given shell pair.
Definition: libmints/overlap.cc:76
ObaraSaikaTwoCenterRecursion overlap_recur_
Generic Obara Saika recursion object.
Definition: overlap.h:50
bool has_deriv1()
Does the method provide first derivatives?
Definition: overlap.h:63
void compute_pair_deriv2(const GaussianShell &, const GaussianShell &)
Definition: libmints/overlap.cc:266
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:41
This class computes overlap integrals and soon overlap integral derivatives. Use an IntegralFactory t...
Definition: overlap.h:47
Gaussian orbital shell.
Definition: gshell.h:189
Generic Obara and Saika recursion object.
Definition: osrecur.h:38
bool has_deriv2()
Does the method provide second derivatives?
Definition: overlap.h:65
int deriv() const
What order of derivative was requested?
Definition: onebody.h:130