Psi4
electricfield.h
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27 
28 #ifndef _psi_src_lib_libmints_electricfield_h_
29 #define _psi_src_lib_libmints_electricfield_h_
30 
31 #include <vector>
32 #include "typedefs.h"
33 #include "psi4/libmints/osrecur.h"
34 #include "psi4/libmints/vector3.h"
35 #include "psi4/libmints/integral.h"
36 namespace psi {
37 class Molecule;
38 
46 {
49 
51  int natom_;
52 
54  void compute_pair(const GaussianShell&, const GaussianShell&);
55 
57  void compute_pair_deriv1(const GaussianShell&, const GaussianShell&);
58 
59 public:
61  ElectricFieldInt(std::vector<SphericalTransform>&, std::shared_ptr<BasisSet>, std::shared_ptr<BasisSet>, int deriv=0);
63  virtual ~ElectricFieldInt();
64 
66  bool has_deriv1() { return true; }
67 
68  static Vector3 nuclear_contribution(const Vector3 &origin, std::shared_ptr<Molecule> mol);
69  static SharedMatrix nuclear_contribution_to_gradient(const Vector3 &origin, std::shared_ptr<Molecule> mol);
70 };
71 
72 }
73 
74 #endif
Definition: onebody.h:55
void compute_pair(const GaussianShell &, const GaussianShell &)
Computes the electric field between two gaussian shells.
Definition: electricfield.cc:119
Computes electric field integrals.
Definition: electricfield.h:45
virtual ~ElectricFieldInt()
Virtual destructor.
Definition: electricfield.cc:64
Definition: vector3.h:36
void compute_pair_deriv1(const GaussianShell &, const GaussianShell &)
Computes the electric field gradient between two gaussian shells.
Definition: electricfield.cc:225
Vector3 origin() const
Returns the origin (useful for properties)
Definition: onebody.h:150
Obara and Saika recursion object for computing electric field integrals.
Definition: osrecur.h:212
ObaraSaikaTwoCenterElectricField efield_recur_
Obara and Saika recursion object to be used.
Definition: electricfield.h:48
Gaussian orbital shell.
Definition: gshell.h:191
std::shared_ptr< Matrix > SharedMatrix
Definition: adc.h:50
int natom_
Number of atoms.
Definition: electricfield.h:51
static SharedMatrix nuclear_contribution_to_gradient(const Vector3 &origin, std::shared_ptr< Molecule > mol)
Definition: electricfield.cc:96
int deriv() const
What order of derivative was requested?
Definition: onebody.h:130
static Vector3 nuclear_contribution(const Vector3 &origin, std::shared_ptr< Molecule > mol)
Definition: electricfield.cc:69
ElectricFieldInt(std::vector< SphericalTransform > &, std::shared_ptr< BasisSet >, std::shared_ptr< BasisSet >, int deriv=0)
Constructor. Do not call directly use an IntegralFactory.
Definition: electricfield.cc:41
bool has_deriv1()
Does the method provide first derivatives?
Definition: electricfield.h:66