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 namespace psi {
37 
38 class BasisSet;
39 class GaussianShell;
40 
46  protected:
48 
49  std::shared_ptr<BasisSet> bs1_;
50  std::shared_ptr<BasisSet> bs2_;
51  std::shared_ptr<BasisSet> bs3_;
52 
54  double* buffer_;
55 
57  double* temp_;
58 
60  std::vector<SphericalTransform> st_;
61 
62  void compute_pair(const GaussianShell& s1, const GaussianShell& s2, const GaussianShell& s3);
63 
64  public:
65  ThreeCenterOverlapInt(std::vector<SphericalTransform> st, std::shared_ptr<BasisSet> bs1,
66  std::shared_ptr<BasisSet> bs2, std::shared_ptr<BasisSet> bs3);
67 
68  ThreeCenterOverlapInt(std::shared_ptr<BasisSet> bs1, std::shared_ptr<BasisSet> bs2, std::shared_ptr<BasisSet> bs3);
69 
70  virtual ~ThreeCenterOverlapInt();
71 
73  std::shared_ptr<BasisSet> basis();
75  std::shared_ptr<BasisSet> basis1();
77  std::shared_ptr<BasisSet> basis2();
79  std::shared_ptr<BasisSet> basis3();
80 
82  const double* buffer() const { return buffer_; }
83 
85  virtual void compute_shell(int, int, int);
86 
88  void normalize_am(const GaussianShell&, const GaussianShell&, const GaussianShell&);
89 
91  void pure_transform(const GaussianShell&, const GaussianShell&, const GaussianShell&);
92 };
93 
94 } // namespace psi
95 
96 #endif
std::shared_ptr< BasisSet > bs1_
Definition: 3coverlap.h:49
std::vector< SphericalTransform > st_
Vector of Sphericaltransforms.
Definition: 3coverlap.h:60
void normalize_am(const GaussianShell &, const GaussianShell &, const GaussianShell &)
Normalize Cartesian functions based on angular momentum.
Definition: 3coverlap.cc:199
std::shared_ptr< BasisSet > basis()
Basis set on center one.
Definition: 3coverlap.cc:66
Three center overlap integral.
Definition: 3coverlap.h:45
std::shared_ptr< BasisSet > bs3_
Definition: 3coverlap.h:51
ObaraSaikaThreeCenterRecursion overlap_recur_
Definition: 3coverlap.h:47
void pure_transform(const GaussianShell &, const GaussianShell &, const GaussianShell &)
Perform pure (spherical) transform.
Definition: 3coverlap.cc:240
ThreeCenterOverlapInt(std::vector< SphericalTransform > st, std::shared_ptr< BasisSet > bs1, std::shared_ptr< BasisSet > bs2, std::shared_ptr< BasisSet > bs3)
Definition: 3coverlap.cc:38
std::shared_ptr< BasisSet > basis2()
Basis set on center two.
Definition: 3coverlap.cc:70
double * temp_
Buffer for spherical harmonics.
Definition: 3coverlap.h:57
std::shared_ptr< BasisSet > bs2_
Definition: 3coverlap.h:50
std::shared_ptr< BasisSet > basis1()
Basis set on center one.
Definition: 3coverlap.cc:68
Gaussian orbital shell.
Definition: gshell.h:168
const double * buffer() const
Buffer where the integrals are placed.
Definition: 3coverlap.h:82
double * buffer_
Buffer to hold the source integrals.
Definition: 3coverlap.h:54
virtual void compute_shell(int, int, int)
Compute the integrals of the form (a|c|b).
Definition: 3coverlap.cc:74
std::shared_ptr< BasisSet > basis3()
Basis set on center three.
Definition: 3coverlap.cc:72
virtual ~ThreeCenterOverlapInt()
Definition: 3coverlap.cc:61
Definition: osrecur.h:340
void compute_pair(const GaussianShell &s1, const GaussianShell &s2, const GaussianShell &s3)
Definition: 3coverlap.cc:78