Psi4
electricfield.h
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28 
29 #ifndef _psi_src_lib_libmints_electricfield_h_
30 #define _psi_src_lib_libmints_electricfield_h_
31 
32 #include <vector>
33 #include "typedefs.h"
34 #include "psi4/libmints/osrecur.h"
35 #include "psi4/libmints/vector3.h"
36 #include "psi4/libmints/integral.h"
37 namespace psi {
38 class Molecule;
39 
47 {
50 
52  int natom_;
53 
55  void compute_pair(const GaussianShell&, const GaussianShell&);
56 
58  void compute_pair_deriv1(const GaussianShell&, const GaussianShell&);
59 
60 public:
62  ElectricFieldInt(std::vector<SphericalTransform>&, std::shared_ptr<BasisSet>, std::shared_ptr<BasisSet>, int deriv=0);
64  virtual ~ElectricFieldInt();
65 
67  bool has_deriv1() { return false; }
68 
69  static Vector3 nuclear_contribution(const Vector3 &origin, std::shared_ptr<Molecule> mol);
70  static SharedMatrix nuclear_contribution_to_gradient(const Vector3 &origin, std::shared_ptr<Molecule> mol);
71 };
72 
73 }
74 
75 #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:46
virtual ~ElectricFieldInt()
Virtual destructor.
Definition: electricfield.cc:64
Definition: vector3.h:37
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:213
ObaraSaikaTwoCenterElectricField efield_recur_
Obara and Saika recursion object to be used.
Definition: electricfield.h:49
Gaussian orbital shell.
Definition: gshell.h:189
std::shared_ptr< Matrix > SharedMatrix
Definition: adc.h:49
int natom_
Number of atoms.
Definition: electricfield.h:52
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:67