MPQC
2.3.1
src
lib
chemistry
qc
cints
obintcints.h
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//
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// obint.h
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//
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// Copyright (C) 2001 Edward Valeev
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//
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// Author: Edward Valeev <edward.valeev@chemistry.gatech.edu>
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// Maintainer: EV
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//
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// This file is part of the SC Toolkit.
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//
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// The SC Toolkit is free software; you can redistribute it and/or modify
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// it under the terms of the GNU Library General Public License as published by
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// the Free Software Foundation; either version 2, or (at your option)
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// any later version.
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//
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// The SC Toolkit is distributed in the hope that it will be useful,
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// but WITHOUT ANY WARRANTY; without even the implied warranty of
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// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
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// GNU Library General Public License for more details.
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//
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// You should have received a copy of the GNU Library General Public License
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// along with the SC Toolkit; see the file COPYING.LIB. If not, write to
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// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
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//
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// The U.S. Government is granted a limited license as per AL 91-7.
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//
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#ifndef _chemistry_qc_cints_obint_h
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#define _chemistry_qc_cints_obint_h
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#include <chemistry/qc/basis/obint.h>
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#include <chemistry/qc/cints/int1e.h>
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namespace
sc {
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class
OneBodyIntCints :
public
OneBodyInt {
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Ref<Int1eCints>
int1ecints_;
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typedef
void (
Int1eCints
::*IntegralFunction)(int,int);
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IntegralFunction intfunc_;
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public
:
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OneBodyIntCints(
Integral
*,
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const
Ref<GaussianBasisSet>
&,
const
Ref<GaussianBasisSet>
&,
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IntegralFunction);
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~OneBodyIntCints();
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void
set_multipole_origin(
const
Ref<DipoleData>
&);
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void
set_EdotV_origin(
const
Ref<EfieldDotVectorData>
&);
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void
set_Q_origin(
const
Ref<PointChargeData>
&);
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void
compute_shell
(
int
,
int
);
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bool
cloneable
();
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Ref<OneBodyInt>
clone
();
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};
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}
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#endif
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// Local Variables:
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// mode: c++
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// c-file-style: "CLJ"
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// End:
sc::Int1eCints
Int1eCints is used by OneBodyIntCints and OneBodyDerivIntCints to implement IntegralCints.
Definition
cints/int1e.h:46
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::OneBodyIntCints::clone
Ref< OneBodyInt > clone()
Returns a clone of this.
sc::OneBodyIntCints::compute_shell
void compute_shell(int, int)
Computes the integrals between basis functions in the given shell pair.
sc::OneBodyIntCints::cloneable
bool cloneable()
Return true if the clone member can be called.
sc::Ref
A template class that maintains references counts.
Definition
ref.h:332
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