Psi4
kinetic.h
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28 
29 #ifndef _psi_src_lib_libmints_kinetic_h_
30 #define _psi_src_lib_libmints_kinetic_h_
31 
32  #include "psi4/pragma.h"
33  PRAGMA_WARNING_PUSH
34  PRAGMA_WARNING_IGNORE_DEPRECATED_DECLARATIONS
35  #include <memory>
37 #include <vector>
38 #include "psi4/libmints/osrecur.h"
39 #include "psi4/libmints/onebody.h"
40 
41 
42 namespace psi {
43 
44  class BasisSet;
45  class GaussianShell;
46  class SphericalTransform;
47 
54 class KineticInt : public OneBodyAOInt
55 {
58 
60  void compute_pair(const GaussianShell&, const GaussianShell&);
62  void compute_pair_deriv1(const GaussianShell&, const GaussianShell&);
63  void compute_pair_deriv2(const GaussianShell&, const GaussianShell&);
64 
65 public:
67  KineticInt(std::vector<SphericalTransform>&, std::shared_ptr<BasisSet>, std::shared_ptr<BasisSet>, int deriv=0);
69  virtual ~KineticInt();
70 
72  bool has_deriv1() { return true; }
73 
75  bool has_deriv2() { return true; }
76 };
77 
78 }
79 
80 #endif
Definition: onebody.h:55
virtual ~KineticInt()
Virtual destructor.
Definition: libmints/kinetic.cc:70
bool has_deriv2()
Does the method provide first derivatives?
Definition: kinetic.h:75
Computes kinetic integrals.
Definition: kinetic.h:54
void compute_pair_deriv1(const GaussianShell &, const GaussianShell &)
Computes the kinetic derivatve between two gaussian shells.
Definition: libmints/kinetic.cc:198
PRAGMA_WARNING_PUSH PRAGMA_WARNING_IGNORE_DEPRECATED_DECLARATIONS PRAGMA_WARNING_POP
Definition: integraliter.cc:43
Gaussian orbital shell.
Definition: gshell.h:189
Generic Obara and Saika recursion object.
Definition: osrecur.h:38
void compute_pair_deriv2(const GaussianShell &, const GaussianShell &)
Definition: libmints/kinetic.cc:303
ObaraSaikaTwoCenterRecursion overlap_recur_
Obara and Saika recursion object to be used.
Definition: kinetic.h:57
int deriv() const
What order of derivative was requested?
Definition: onebody.h:130
bool has_deriv1()
Does the method provide first derivatives?
Definition: kinetic.h:72
void compute_pair(const GaussianShell &, const GaussianShell &)
Computes the kinetic integral between two gaussian shells.
Definition: libmints/kinetic.cc:76
KineticInt(std::vector< SphericalTransform > &, std::shared_ptr< BasisSet >, std::shared_ptr< BasisSet >, int deriv=0)
Constructor. Do not call directly, use an IntegralFactory.
Definition: libmints/kinetic.cc:42