Psi4
rel_potential.h
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28 
29 #ifndef _psi_src_lib_libmints_rel_potential_h_
30 #define _psi_src_lib_libmints_rel_potential_h_
31 
32 #include <vector>
33 #include "psi4/libmints/typedefs.h"
34 #include "psi4/libmints/onebody.h"
36 
37 namespace psi {
38 // TODO: This is all in typedefs.h ....
39 class BasisSet;
40 class GaussianShell;
41 class ObaraSaikaTwoCenterVIRecursion;
42 class OneBodyAOInt;
43 class IntegralFactory;
44 class SphericalTransform;
45 class OneBodySOInt;
46 class CdSalcList;
47 
53 class RelPotentialInt : public OneBodyAOInt {
55  void compute_pair(const GaussianShell&, const GaussianShell&);
57  void compute_pair_deriv1(const GaussianShell&, const GaussianShell&);
58  void compute_pair_deriv2(const GaussianShell&, const GaussianShell&);
59 
60  protected:
63 
66 
67  public:
69  RelPotentialInt(std::vector<SphericalTransform>&, std::shared_ptr<BasisSet>, std::shared_ptr<BasisSet>,
70  int deriv = 0);
71  virtual ~RelPotentialInt();
72 
74  virtual void compute_deriv1(std::vector<SharedMatrix>& result);
75 
77  virtual void compute_deriv2(std::vector<SharedMatrix>& result);
78 
80  void set_charge_field(SharedMatrix Zxyz) { Zxyz_ = Zxyz; }
81 
83  SharedMatrix charge_field() const { return Zxyz_; }
84 
86  bool has_deriv1() { return true; }
87 };
88 
90  int natom_;
91 
92  public:
93  RelPotentialSOInt(const std::shared_ptr<OneBodyAOInt>&, const std::shared_ptr<IntegralFactory>&);
94  RelPotentialSOInt(const std::shared_ptr<OneBodyAOInt>&, const IntegralFactory*);
95 
103  void compute_deriv1(std::vector<SharedMatrix> result, const CdSalcList& cdsalcs);
104 };
105 
106 } // namespace psi
107 
108 #endif
Definition: onebody.h:55
Definition: cdsalclist.h:121
void set_charge_field(SharedMatrix Zxyz)
Set the field of charges.
Definition: rel_potential.h:80
void compute_pair(const GaussianShell &, const GaussianShell &)
Computes integrals between two shell objects.
Definition: rel_potential.cc:85
RelPotentialInt(std::vector< SphericalTransform > &, std::shared_ptr< BasisSet >, std::shared_ptr< BasisSet >, int deriv=0)
Constructor. Assumes nuclear centers/charges as the potential.
Definition: rel_potential.cc:47
int natom_
Definition: rel_potential.h:90
Computes relativistic potential integrals. Use an IntegralFactory to create this object.
Definition: rel_potential.h:53
SharedMatrix charge_field() const
Get the field of charges.
Definition: rel_potential.h:83
virtual ~RelPotentialInt()
Definition: rel_potential.cc:75
Definition: sointegral_onebody.h:40
void compute_pair_deriv1(const GaussianShell &, const GaussianShell &)
Computes integrals between two shell objects.
Definition: rel_potential.cc:281
virtual void compute_deriv2(std::vector< SharedMatrix > &result)
Computes the second derivatives and store them in result.
Definition: rel_potential.cc:293
void compute_pair_deriv2(const GaussianShell &, const GaussianShell &)
Definition: rel_potential.cc:285
Gaussian orbital shell.
Definition: gshell.h:168
SharedMatrix Zxyz_
Matrix of coordinates/charges of partial charges.
Definition: rel_potential.h:65
Definition: integral.h:374
std::shared_ptr< Matrix > SharedMatrix
Definition: adc.h:49
int deriv() const
What order of derivative was requested?
Definition: onebody.h:130
Obara and Saika recursion object for potential integrals.
Definition: osrecur.h:101
void compute_deriv1(std::vector< SharedMatrix > result, const CdSalcList &cdsalcs)
Definition: rel_potential.cc:308
ObaraSaikaTwoCenterVIRecursion * potential_recur_
Recursion object that does the heavy lifting.
Definition: rel_potential.h:62
virtual void compute_deriv1(std::vector< SharedMatrix > &result)
Computes the first derivatives and stores them in result.
Definition: rel_potential.cc:289
bool has_deriv1()
Does the method provide first derivatives?
Definition: rel_potential.h:86
RelPotentialSOInt(const std::shared_ptr< OneBodyAOInt > &, const std::shared_ptr< IntegralFactory > &)
Definition: rel_potential.cc:297
Definition: rel_potential.h:89