MPQC 2.3.1
cints.h
1//
2// cints.h
3//
4// Copyright (C) 2001 Edward Valeev
5//
6// Author: Edward Valeev <edward.valeev@chemistry.gatech.edu>
7// Maintainer: EV
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// these provide integrals using the CINTS/libint routines
29
30#ifndef _chemistry_qc_cints_cints_h
31#define _chemistry_qc_cints_cints_h
32
33#include <chemistry/qc/basis/integral.h>
34
35namespace sc {
36
37class SphericalTransformCints;
38class ISphericalTransformCints;
39
41class IntegralCints : public Integral {
42 private:
43 int maxl_;
46
47 void free_transforms();
48 void initialize_transforms();
49
50 // Check if fully general contractions are present in any of the basis sets
51 void check_fullgencon() const;
52
53 public:
55 const Ref<GaussianBasisSet> &b2=0,
56 const Ref<GaussianBasisSet> &b3=0,
57 const Ref<GaussianBasisSet> &b4=0);
61
63
65
67 const Ref<GaussianBasisSet> &b2 = 0,
68 const Ref<GaussianBasisSet> &b3 = 0,
69 const Ref<GaussianBasisSet> &b4 = 0);
71 const Ref<GaussianBasisSet> &b2 = 0,
72 const Ref<GaussianBasisSet> &b3 = 0,
73 const Ref<GaussianBasisSet> &b4 = 0);
74
79 int inv=0,
80 int subl=-1);
82 int inv=0, int subl=-1);
83
85
87
89
91
93
95
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113
115 const Ref<GaussianBasisSet> &b2 = 0,
116 const Ref<GaussianBasisSet> &b3 = 0,
117 const Ref<GaussianBasisSet> &b4 = 0);
118};
119
120}
121
122#endif
123
124// Local Variables:
125// mode: c++
126// c-file-style: "CLJ"
127// End:
CartesianIter gives the ordering of the Cartesian functions within a shell for the particular integra...
Definition cartiter.h:39
Definition cints/tform.h:69
IntegralCints computes integrals between Gaussian basis functions.
Definition cints.h:41
Ref< OneBodyInt > hcore()
Return a OneBodyInt that computes the core Hamiltonian integrals.
size_t storage_required_eri(const Ref< GaussianBasisSet > &b1, const Ref< GaussianBasisSet > &b2=0, const Ref< GaussianBasisSet > &b3=0, const Ref< GaussianBasisSet > &b4=0)
Returns how much storage will be needed to initialize a two-body integrals evaluator for electron rep...
SphericalTransformIter * new_spherical_transform_iter(int l, int inv=0, int subl=-1)
Return a SphericalTransformIter object.
Ref< TwoBodyInt > electron_repulsion()
Return a TwoBodyInt that computes electron repulsion integrals.
Ref< OneBodyInt > nuclear()
Return a OneBodyInt that computes the nuclear repulsion integrals.
CartesianIter * new_cartesian_iter(int)
Return a CartesianIter object.
Ref< OneBodyInt > dipole(const Ref< DipoleData > &=0)
Return a OneBodyInt that computes electric dipole moment integrals.
const SphericalTransform * spherical_transform(int l, int inv=0, int subl=-1)
Return a SphericalTransform object.
Ref< OneBodyDerivInt > hcore_deriv()
Return a OneBodyDerivInt that computes core Hamiltonian derivatives.
Ref< OneBodyDerivInt > kinetic_deriv()
Return a OneBodyDerivInt that computes kinetic energy derivatives.
Ref< OneBodyInt > overlap()
Return a OneBodyInt that computes the overlap.
size_t storage_required_grt(const Ref< GaussianBasisSet > &b1, const Ref< GaussianBasisSet > &b2=0, const Ref< GaussianBasisSet > &b3=0, const Ref< GaussianBasisSet > &b4=0)
Returns how much storage will be needed to initialize a two-body integrals evaluator for linear R12 i...
Ref< OneBodyDerivInt > nuclear_deriv()
Return a OneBodyDerivInt that computes nuclear repulsion derivatives.
Ref< OneBodyDerivInt > overlap_deriv()
Return a OneBodyDerivInt that computes overlap derivatives.
Ref< OneBodyInt > efield_dot_vector(const Ref< EfieldDotVectorData > &=0)
Return a OneBodyInt that computes the electric field integrals dotted with a given vector.
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.
void save_data_state(StateOut &)
Save the base classes (with save_data_state) and the members in the same order that the StateIn CTOR ...
Ref< OneBodyInt > quadrupole(const Ref< DipoleData > &=0)
Return a OneBodyInt that computes electric quadrupole moment integrals.
RedundantCartesianIter * new_redundant_cartesian_iter(int)
Return a RedundantCartesianIter object.
Ref< TwoBodyDerivInt > electron_repulsion_deriv()
Return a TwoBodyDerivInt that computes electron repulsion derivatives.
Integral * clone()
Clones the given Integral factory. The new factory may need to have set_basis and set_storage to be c...
Ref< OneBodyInt > point_charge(const Ref< PointChargeData > &=0)
Return a OneBodyInt that computes the integrals for interactions with point charges.
Ref< OneBodyInt > kinetic()
Return a OneBodyInt that computes the kinetic energy.
Ref< TwoBodyInt > grt()
Return a TwoBodyInt that computes two-electron integrals specific to linear R12 methods.
RedundantCartesianSubIter * new_redundant_cartesian_sub_iter(int)
Return a RedundantCartesianSubIter object.
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
Definition cints/tform.h:58
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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