Psi4
nabla.h
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28 
29 #ifndef _psi_src_lib_libmints_nabla_h_
30 #define _psi_src_lib_libmints_nabla_h_
31 
32  #include "psi4/pragma.h"
33  PRAGMA_WARNING_PUSH
34  PRAGMA_WARNING_IGNORE_DEPRECATED_DECLARATIONS
35  #include <memory>
37 #include "psi4/libmints/onebody.h"
38 #include "psi4/libmints/osrecur.h"
39 
40 namespace psi {
41 
42  class BasisSet;
43  class GaussianShell;
44  class SphericalTransform;
45 
51 class NablaInt : public OneBodyAOInt
52 {
55 
57  void compute_pair(const GaussianShell&, const GaussianShell&);
59 // void compute_pair_deriv1(const GaussianShell&, const GaussianShell&);
60 
61 public:
63  NablaInt(std::vector<SphericalTransform>&, std::shared_ptr<BasisSet>, std::shared_ptr<BasisSet>, int deriv=0);
65  virtual ~NablaInt();
66 
68  bool has_deriv1() { return true; }
69 };
70 
71 }
72 
73 #endif
Definition: onebody.h:55
PRAGMA_WARNING_PUSH PRAGMA_WARNING_IGNORE_DEPRECATED_DECLARATIONS PRAGMA_WARNING_POP
Definition: integraliter.cc:43
virtual ~NablaInt()
Virtual destructor.
Definition: nabla.cc:65
void compute_pair(const GaussianShell &, const GaussianShell &)
Computes the dipole between two gaussian shells.
Definition: nabla.cc:71
Gaussian orbital shell.
Definition: gshell.h:222
Generic Obara and Saika recursion object.
Definition: osrecur.h:38
bool has_deriv1()
Does the method provide first derivatives?
Definition: nabla.h:68
Definition: nabla.h:51
int deriv() const
What order of derivative was requested?
Definition: onebody.h:130
ObaraSaikaTwoCenterRecursion overlap_recur_
Obara and Saika recursion object to be used.
Definition: nabla.h:54
NablaInt(std::vector< SphericalTransform > &, std::shared_ptr< BasisSet >, std::shared_ptr< BasisSet >, int deriv=0)
Computes the dipole derivative between two gaussian shells.
Definition: nabla.cc:41