Psi4
3coverlap.h
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28 
29 #ifndef _psi_src_lib_libmints_3coverlap_h
30 #define _psi_src_lib_libmints_3coverlap_h
31 
32 #include "psi4/libmints/osrecur.h"
33 #include "psi4/libmints/integral.h"
35 
36 
37 namespace psi {
38 
39 class BasisSet;
40 class GaussianShell;
41 
47 {
48 protected:
50 
51  std::shared_ptr<BasisSet> bs1_;
52  std::shared_ptr<BasisSet> bs2_;
53  std::shared_ptr<BasisSet> bs3_;
54 
56  double *buffer_;
57 
59  double *temp_;
60 
62  std::vector<SphericalTransform> st_;
63 
64  void compute_pair(const GaussianShell& s1,
65  const GaussianShell& s2,
66  const GaussianShell& s3);
67 
68 public:
69  ThreeCenterOverlapInt(std::vector<SphericalTransform> st,
70  std::shared_ptr<BasisSet> bs1,
71  std::shared_ptr<BasisSet> bs2,
72  std::shared_ptr<BasisSet> bs3);
73 
74  ThreeCenterOverlapInt(std::shared_ptr<BasisSet> bs1,
75  std::shared_ptr<BasisSet> bs2,
76  std::shared_ptr<BasisSet> bs3);
77 
78  virtual ~ThreeCenterOverlapInt();
79 
81  std::shared_ptr<BasisSet> basis();
83  std::shared_ptr<BasisSet> basis1();
85  std::shared_ptr<BasisSet> basis2();
87  std::shared_ptr<BasisSet> basis3();
88 
90  const double *buffer() const { return buffer_; }
91 
93  virtual void compute_shell(int, int, int);
94 
96  void normalize_am(const GaussianShell&,
97  const GaussianShell&,
98  const GaussianShell&);
99 
101  void pure_transform(const GaussianShell&,
102  const GaussianShell&,
103  const GaussianShell&);
104 };
105 
106 }
107 
108 #endif
std::shared_ptr< BasisSet > bs1_
Definition: 3coverlap.h:51
std::vector< SphericalTransform > st_
Vector of Sphericaltransforms.
Definition: 3coverlap.h:62
void normalize_am(const GaussianShell &, const GaussianShell &, const GaussianShell &)
Normalize Cartesian functions based on angular momentum.
Definition: 3coverlap.cc:220
std::shared_ptr< BasisSet > basis()
Basis set on center one.
Definition: 3coverlap.cc:72
Three center overlap integral.
Definition: 3coverlap.h:46
std::shared_ptr< BasisSet > bs3_
Definition: 3coverlap.h:53
ObaraSaikaThreeCenterRecursion overlap_recur_
Definition: 3coverlap.h:49
void pure_transform(const GaussianShell &, const GaussianShell &, const GaussianShell &)
Perform pure (spherical) transform.
Definition: 3coverlap.cc:263
ThreeCenterOverlapInt(std::vector< SphericalTransform > st, std::shared_ptr< BasisSet > bs1, std::shared_ptr< BasisSet > bs2, std::shared_ptr< BasisSet > bs3)
Definition: 3coverlap.cc:37
std::shared_ptr< BasisSet > basis2()
Basis set on center two.
Definition: 3coverlap.cc:82
double * temp_
Buffer for spherical harmonics.
Definition: 3coverlap.h:59
std::shared_ptr< BasisSet > bs2_
Definition: 3coverlap.h:52
std::shared_ptr< BasisSet > basis1()
Basis set on center one.
Definition: 3coverlap.cc:77
Gaussian orbital shell.
Definition: gshell.h:189
const double * buffer() const
Buffer where the integrals are placed.
Definition: 3coverlap.h:90
double * buffer_
Buffer to hold the source integrals.
Definition: 3coverlap.h:56
virtual void compute_shell(int, int, int)
Compute the integrals of the form (a|c|b).
Definition: 3coverlap.cc:92
std::shared_ptr< BasisSet > basis3()
Basis set on center three.
Definition: 3coverlap.cc:87
virtual ~ThreeCenterOverlapInt()
Definition: 3coverlap.cc:66
Definition: osrecur.h:349
void compute_pair(const GaussianShell &s1, const GaussianShell &s2, const GaussianShell &s3)
Definition: 3coverlap.cc:97