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 
54 {
56  void compute_pair(const GaussianShell&, const GaussianShell&);
58  void compute_pair_deriv1(const GaussianShell&, const GaussianShell& );
59  void compute_pair_deriv2(const GaussianShell&, const GaussianShell& );
60 
61 protected:
64 
67 
68 public:
70  RelPotentialInt(std::vector<SphericalTransform>&, std::shared_ptr<BasisSet>, std::shared_ptr<BasisSet>, 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 {
91  int natom_;
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,
104  const CdSalcList& cdsalcs);
105 };
106 
107 }
108 
109 #endif
Definition: onebody.h:55
Definition: cdsalclist.h:124
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:86
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:46
int natom_
Definition: rel_potential.h:91
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:282
virtual void compute_deriv2(std::vector< SharedMatrix > &result)
Computes the second derivatives and store them in result.
Definition: rel_potential.cc:297
void compute_pair_deriv2(const GaussianShell &, const GaussianShell &)
Definition: rel_potential.cc:287
Gaussian orbital shell.
Definition: gshell.h:222
SharedMatrix Zxyz_
Matrix of coordinates/charges of partial charges.
Definition: rel_potential.h:66
Definition: integral.h:384
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:103
void compute_deriv1(std::vector< SharedMatrix > result, const CdSalcList &cdsalcs)
Definition: rel_potential.cc:315
ObaraSaikaTwoCenterVIRecursion * potential_recur_
Recursion object that does the heavy lifting.
Definition: rel_potential.h:63
virtual void compute_deriv1(std::vector< SharedMatrix > &result)
Computes the first derivatives and stores them in result.
Definition: rel_potential.cc:292
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:302
Definition: rel_potential.h:89