Psi4
rel_potential.h
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27 
28 #ifndef _psi_src_lib_libmints_rel_potential_h_
29 #define _psi_src_lib_libmints_rel_potential_h_
30 
31 #include <vector>
32 #include "psi4/libmints/typedefs.h"
33 #include "psi4/libmints/onebody.h"
35 
36 namespace psi {
37  //TODO: This is all in typedefs.h ....
38  class Matrix;
39  class BasisSet;
40  class GaussianShell;
41  class ObaraSaikaTwoCenterVIRecursion;
42  class ObaraSaikaTwoCenterVIDerivRecursion;
43  class ObaraSaikaTwoCenterVIDeriv2Recursion;
44  class OneBodyAOInt;
45  class IntegralFactory;
46  class SphericalTransform;
47  class OneBodySOInt;
48  class CdSalcList;
49 
56 {
58  void compute_pair(const GaussianShell&, const GaussianShell&);
60  void compute_pair_deriv1(const GaussianShell&, const GaussianShell& );
61  void compute_pair_deriv2(const GaussianShell&, const GaussianShell& );
62 
63 protected:
66 
69 
70 public:
72  RelPotentialInt(std::vector<SphericalTransform>&, std::shared_ptr<BasisSet>, std::shared_ptr<BasisSet>, int deriv=0);
73  virtual ~RelPotentialInt();
74 
76  virtual void compute_deriv1(std::vector<SharedMatrix > &result);
77 
79  virtual void compute_deriv2(std::vector<SharedMatrix>& result);
80 
82  void set_charge_field(SharedMatrix Zxyz) { Zxyz_ = Zxyz; }
83 
85  SharedMatrix charge_field() const { return Zxyz_; }
86 
88  bool has_deriv1() { return true; }
89 };
90 
92 {
93  int natom_;
94 public:
95  RelPotentialSOInt(const std::shared_ptr<OneBodyAOInt>& , const std::shared_ptr<IntegralFactory> &);
96  RelPotentialSOInt(const std::shared_ptr<OneBodyAOInt>& , const IntegralFactory*);
97 
105  void compute_deriv1(std::vector<SharedMatrix > result,
106  const CdSalcList& cdsalcs);
107 };
108 
109 }
110 
111 #endif
Definition: onebody.h:55
Definition: cdsalclist.h:124
void set_charge_field(SharedMatrix Zxyz)
Set the field of charges.
Definition: rel_potential.h:82
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:45
int natom_
Definition: rel_potential.h:93
Computes relativistic potential integrals. Use an IntegralFactory to create this object.
Definition: rel_potential.h:55
SharedMatrix charge_field() const
Get the field of charges.
Definition: rel_potential.h:85
virtual ~RelPotentialInt()
Definition: rel_potential.cc:74
Definition: sointegral_onebody.h:39
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:296
void compute_pair_deriv2(const GaussianShell &, const GaussianShell &)
Definition: rel_potential.cc:286
Gaussian orbital shell.
Definition: gshell.h:191
SharedMatrix Zxyz_
Matrix of coordinates/charges of partial charges.
Definition: rel_potential.h:68
Definition: integral.h:385
std::shared_ptr< Matrix > SharedMatrix
Definition: adc.h:50
int deriv() const
What order of derivative was requested?
Definition: onebody.h:130
Obara and Saika recursion object for potential integrals.
Definition: osrecur.h:102
void compute_deriv1(std::vector< SharedMatrix > result, const CdSalcList &cdsalcs)
Definition: rel_potential.cc:314
ObaraSaikaTwoCenterVIRecursion * potential_recur_
Recursion object that does the heavy lifting.
Definition: rel_potential.h:65
virtual void compute_deriv1(std::vector< SharedMatrix > &result)
Computes the first derivatives and stores them in result.
Definition: rel_potential.cc:291
bool has_deriv1()
Does the method provide first derivatives?
Definition: rel_potential.h:88
RelPotentialSOInt(const std::shared_ptr< OneBodyAOInt > &, const std::shared_ptr< IntegralFactory > &)
Definition: rel_potential.cc:301
Definition: rel_potential.h:91