MPQC  2.3.1
intcca.h
1 //
2 // intcca.h
3 //
4 // Copyright (C) 2004 Sandia National Laboratories
5 //
6 // Author: Joe Kenny <jpkenny@sandia.gov>
7 // Maintainer: Joe Kenny
8 //
9 // This file is part of the SC Toolkit.
10 //
11 // The SC Toolkit is free software; you can redistribute it and/or modify
12 // it under the terms of the GNU Library General Public License as published by
13 // the Free Software Foundation; either version 2, or (at your option)
14 // any later version.
15 //
16 // The SC Toolkit is distributed in the hope that it will be useful,
17 // but WITHOUT ANY WARRANTY; without even the implied warranty of
18 // MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
19 // GNU Library General Public License for more details.
20 //
21 // You should have received a copy of the GNU Library General Public License
22 // along with the SC Toolkit; see the file COPYING.LIB. If not, write to
23 // the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
24 //
25 // The U.S. Government is granted a limited license as per AL 91-7.
26 //
27 
28 #ifndef _chemistry_qc_intcca_intcca_h
29 #define _chemistry_qc_intcca_intcca_h
30 
31 #include <gov_cca.hh>
32 #include <chemistry/qc/basis/integral.h>
33 #include <Chemistry_QC_GaussianBasis_IntegralEvaluatorFactory.hh>
34 #include <Chemistry_Chemistry_Molecule.hh>
35 #include <chemistry/molecule/molecule.h>
36 #include <chemistry/qc/basis/transform.h>
37 #include <chemistry/qc/basis/cartiter.h>
38 
39 using namespace Chemistry::QC::GaussianBasis;
40 
41 namespace sc {
42 
44 class IntegralCCA : public Integral {
45  private:
46  int maxl_;
47  bool use_opaque_;
48  gov::cca::ComponentID fac_id_;
49  gov::cca::ConnectionID fac_con_;
50  Ref<Molecule> sc_molecule_;
51  Chemistry::Chemistry_Molecule molecule_;
52  std::string factory_type_;
53  std::string package_;
54 
55  SphericalTransform ***st_;
56  ISphericalTransform ***ist_;
57 
58  void free_transforms();
59  void initialize_transforms();
60  IntegralEvaluatorFactory eval_factory_;
61 
62  public:
63 
65  IntegralCCA(IntegralEvaluatorFactory eval_factory, bool use_opaque,
66  const Ref<GaussianBasisSet> &b1=0,
67  const Ref<GaussianBasisSet> &b2=0,
68  const Ref<GaussianBasisSet> &b3=0,
69  const Ref<GaussianBasisSet> &b4=0);
70 
72 
93 
94  ~IntegralCCA();
95 
97 
99 
104  int inv=0,
105  int subl=-1);
107  int inv=0, int subl=-1);
108 
110 
112 
114 
116 
118 
120 
122 
124 
126 
128 
130 
132 
134 
136 
138  const Ref<GaussianBasisSet> &b2 = 0,
139  const Ref<GaussianBasisSet> &b3 = 0,
140  const Ref<GaussianBasisSet> &b4 = 0);
141 };
142 
143 }
144 
145 #endif
146 
147 // Local Variables:
148 // mode: c++
149 // c-file-style: "CLJ"
150 // End:
sc::IntegralCCA::IntegralCCA
IntegralCCA(const Ref< KeyVal > &)
The KeyVal constructor.
sc::IntegralCCA::set_basis
void set_basis(const Ref< GaussianBasisSet > &b1, const Ref< GaussianBasisSet > &b2=0, const Ref< GaussianBasisSet > &b3=0, const Ref< GaussianBasisSet > &b4=0)
Set the basis set for each center.
sc::IntegralCCA::new_cartesian_iter
CartesianIter * new_cartesian_iter(int)
Return a CartesianIter object.
sc::RedundantCartesianIter
RedundantCartesianIter objects loop through all possible combinations of a given number of axes.
Definition: cartiter.h:80
sc::IntegralCCA::overlap_deriv
Ref< OneBodyDerivInt > overlap_deriv()
Return a OneBodyDerivInt that computes overlap derivatives.
sc::IntegralCCA::clone
Integral * clone()
Clones the given Integral factory. The new factory may need to have set_basis and set_storage to be c...
sc::CartesianIter
CartesianIter gives the ordering of the Cartesian functions within a shell for the particular integra...
Definition: cartiter.h:39
sc::IntegralCCA::quadrupole
Ref< OneBodyInt > quadrupole(const Ref< DipoleData > &=0)
Return a OneBodyInt that computes electric quadrupole moment integrals.
sc::Ref
A template class that maintains references counts.
Definition: ref.h:332
sc::IntegralCCA::overlap
Ref< OneBodyInt > overlap()
Return a OneBodyInt that computes the overlap.
sc::IntegralCCA::save_data_state
void save_data_state(StateOut &)
Save the base classes (with save_data_state) and the members in the same order that the StateIn CTOR ...
sc::IntegralCCA::new_redundant_cartesian_sub_iter
RedundantCartesianSubIter * new_redundant_cartesian_sub_iter(int)
Return a RedundantCartesianSubIter object.
sc::IntegralCCA::kinetic_deriv
Ref< OneBodyDerivInt > kinetic_deriv()
Return a OneBodyDerivInt that computes kinetic energy derivatives.
sc::IntegralCCA::kinetic
Ref< OneBodyInt > kinetic()
Return a OneBodyInt that computes the kinetic energy.
sc::RedundantCartesianSubIter
Like RedundantCartesianIter, except a, b, and c are fixed to a given value.
Definition: cartiter.h:170
sc::ISphericalTransform
This describes a solid harmonic to Cartesian transform.
Definition: chemistry/qc/basis/transform.h:128
sc::IntegralCCA::nuclear
Ref< OneBodyInt > nuclear()
Return a OneBodyInt that computes the nuclear repulsion integrals.
sc::IntegralCCA::nuclear_deriv
Ref< OneBodyDerivInt > nuclear_deriv()
Return a OneBodyDerivInt that computes nuclear repulsion derivatives.
sc::IntegralCCA::point_charge
Ref< OneBodyInt > point_charge(const Ref< PointChargeData > &=0)
Return a OneBodyInt that computes the integrals for interactions with point charges.
sc::IntegralCCA::hcore_deriv
Ref< OneBodyDerivInt > hcore_deriv()
Return a OneBodyDerivInt that computes core Hamiltonian derivatives.
sc::SphericalTransformIter
This iterates through the components of a SphericalTransform.
Definition: chemistry/qc/basis/transform.h:138
sc::StateIn
Restores objects that derive from SavableState.
Definition: statein.h:70
sc::IntegralCCA::electron_repulsion
Ref< TwoBodyInt > electron_repulsion()
Return a TwoBodyInt that computes electron repulsion integrals.
sc::IntegralCCA::new_spherical_transform_iter
SphericalTransformIter * new_spherical_transform_iter(int l, int inv=0, int subl=-1)
Return a SphericalTransformIter object.
sc::IntegralCCA::spherical_transform
const SphericalTransform * spherical_transform(int l, int inv=0, int subl=-1)
Return a SphericalTransform object.
sc::IntegralCCA::hcore
Ref< OneBodyInt > hcore()
Return a OneBodyInt that computes the core Hamiltonian integrals.
sc::Integral
The Integral abstract class acts as a factory to provide objects that compute one and two electron in...
Definition: integral.h:58
sc::StateOut
Serializes objects that derive from SavableState.
Definition: stateout.h:61
sc::IntegralCCA
IntegralCCA provides an SC client for CCA IntegralEvaluator components.
Definition: intcca.h:44
sc::IntegralCCA::electron_repulsion_deriv
Ref< TwoBodyDerivInt > electron_repulsion_deriv()
Return a TwoBodyDerivInt that computes electron repulsion derivatives.
sc::SphericalTransform
This is a base class for a container for a sparse Cartesian to solid harmonic basis function transfor...
Definition: chemistry/qc/basis/transform.h:75
sc::IntegralCCA::IntegralCCA
IntegralCCA(IntegralEvaluatorFactory eval_factory, bool use_opaque, const Ref< GaussianBasisSet > &b1=0, const Ref< GaussianBasisSet > &b2=0, const Ref< GaussianBasisSet > &b3=0, const Ref< GaussianBasisSet > &b4=0)
This constructor is used when the framework is not embedded.
sc::IntegralCCA::dipole
Ref< OneBodyInt > dipole(const Ref< DipoleData > &=0)
Return a OneBodyInt that computes electric dipole moment integrals.
sc::IntegralCCA::new_redundant_cartesian_iter
RedundantCartesianIter * new_redundant_cartesian_iter(int)
Return a RedundantCartesianIter object.
sc::IntegralCCA::efield_dot_vector
Ref< OneBodyInt > efield_dot_vector(const Ref< EfieldDotVectorData > &=0)
Return a OneBodyInt that computes the electric field integrals dotted with a given vector.

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