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
39using namespace Chemistry::QC::GaussianBasis;
40
41namespace sc {
42
44class 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
95
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99
104 int inv=0,
105 int subl=-1);
107 int inv=0, int subl=-1);
108
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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:
CartesianIter gives the ordering of the Cartesian functions within a shell for the particular integra...
Definition cartiter.h:39
This describes a solid harmonic to Cartesian transform.
Definition chemistry/qc/basis/transform.h:128
IntegralCCA provides an SC client for CCA IntegralEvaluator components.
Definition intcca.h:44
Ref< OneBodyInt > dipole(const Ref< DipoleData > &=0)
Return a OneBodyInt that computes electric dipole moment integrals.
Ref< OneBodyInt > point_charge(const Ref< PointChargeData > &=0)
Return a OneBodyInt that computes the integrals for interactions with point charges.
const SphericalTransform * spherical_transform(int l, int inv=0, int subl=-1)
Return a SphericalTransform object.
Ref< OneBodyInt > hcore()
Return a OneBodyInt that computes the core Hamiltonian integrals.
Integral * clone()
Clones the given Integral factory. The new factory may need to have set_basis and set_storage to be c...
RedundantCartesianSubIter * new_redundant_cartesian_sub_iter(int)
Return a RedundantCartesianSubIter object.
Ref< OneBodyDerivInt > nuclear_deriv()
Return a OneBodyDerivInt that computes nuclear repulsion derivatives.
Ref< OneBodyDerivInt > overlap_deriv()
Return a OneBodyDerivInt that computes overlap derivatives.
Ref< TwoBodyDerivInt > electron_repulsion_deriv()
Return a TwoBodyDerivInt that computes electron repulsion derivatives.
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.
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.
void save_data_state(StateOut &)
Save the base classes (with save_data_state) and the members in the same order that the StateIn CTOR ...
RedundantCartesianIter * new_redundant_cartesian_iter(int)
Return a RedundantCartesianIter object.
Ref< OneBodyInt > efield_dot_vector(const Ref< EfieldDotVectorData > &=0)
Return a OneBodyInt that computes the electric field integrals dotted with a given vector.
CartesianIter * new_cartesian_iter(int)
Return a CartesianIter object.
IntegralCCA(const Ref< KeyVal > &)
The KeyVal constructor.
Ref< OneBodyDerivInt > kinetic_deriv()
Return a OneBodyDerivInt that computes kinetic energy derivatives.
Ref< OneBodyInt > quadrupole(const Ref< DipoleData > &=0)
Return a OneBodyInt that computes electric quadrupole moment integrals.
Ref< TwoBodyInt > electron_repulsion()
Return a TwoBodyInt that computes electron repulsion integrals.
Ref< OneBodyInt > kinetic()
Return a OneBodyInt that computes the kinetic energy.
Ref< OneBodyInt > nuclear()
Return a OneBodyInt that computes the nuclear repulsion integrals.
SphericalTransformIter * new_spherical_transform_iter(int l, int inv=0, int subl=-1)
Return a SphericalTransformIter object.
Ref< OneBodyDerivInt > hcore_deriv()
Return a OneBodyDerivInt that computes core Hamiltonian derivatives.
Ref< OneBodyInt > overlap()
Return a OneBodyInt that computes the overlap.
The Integral abstract class acts as a factory to provide objects that compute one and two electron in...
Definition integral.h:58
RedundantCartesianIter objects loop through all possible combinations of a given number of axes.
Definition cartiter.h:80
Like RedundantCartesianIter, except a, b, and c are fixed to a given value.
Definition cartiter.h:170
A template class that maintains references counts.
Definition ref.h:332
This iterates through the components of a SphericalTransform.
Definition chemistry/qc/basis/transform.h:138
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
Restores objects that derive from SavableState.
Definition statein.h:70
Serializes objects that derive from SavableState.
Definition stateout.h:61

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