Psi4
dipole.h
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28 
29 #ifndef _psi_src_lib_libmints_dipole_h_
30 #define _psi_src_lib_libmints_dipole_h_
31 
32 #include <vector>
33 #include "typedefs.h"
34 
35 #include "psi4/pragma.h"
36 #include "psi4/libmints/osrecur.h"
37 #include "psi4/libmints/onebody.h"
38 
39 namespace psi {
40 class SphericalTransform;
41 class Molecule;
42 
49 {
52 
54  void compute_pair(const GaussianShell&, const GaussianShell&);
56  void compute_pair_deriv1(const GaussianShell&, const GaussianShell&);
57 
58 public:
60  DipoleInt(std::vector<SphericalTransform>&, std::shared_ptr<BasisSet>, std::shared_ptr<BasisSet>, int deriv=0);
62  virtual ~DipoleInt();
63 
65  bool has_deriv1() { return true; }
66 
68  static SharedVector nuclear_contribution(std::shared_ptr<Molecule> mol, const Vector3 &origin);
69 };
70 
71 }
72 
73 #endif
Definition: onebody.h:55
ObaraSaikaTwoCenterRecursion overlap_recur_
Obara and Saika recursion object to be used.
Definition: dipole.h:51
Computes dipole integrals.
Definition: dipole.h:48
Definition: vector3.h:37
bool has_deriv1()
Does the method provide first derivatives?
Definition: dipole.h:65
Gaussian orbital shell.
Definition: gshell.h:189
Generic Obara and Saika recursion object.
Definition: osrecur.h:38
#define PSI_API
Definition: pragma.h:153
std::shared_ptr< Vector > SharedVector
Definition: adc.h:51