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intcca
intcca/tform.h
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//
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// tform.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_tform_h
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#define _chemistry_qc_cints_tform_h
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#include <chemistry/qc/basis/gaussshell.h>
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#include <chemistry/qc/basis/transform.h>
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#include <chemistry/qc/intcca/macros.h>
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namespace
sc {
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class
Integral;
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class
SphericalTransformComponentCCA
:
public
SphericalTransformComponent
{
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public
:
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void
init
(
int
a
,
int
b
,
int
c
,
double
coef
,
int
pureindex
) {
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a_ =
a
;
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b_ =
b
;
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c_ =
c
;
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// Modify the coefficient here to conform the normalization
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// convention of cints
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coef_ =
coef
;
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pureindex_ =
pureindex
;
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cartindex_ = INT_CARTINDEX(a+b+c,a,b);
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}
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};
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class
SphericalTransformCCA
:
public
SphericalTransform
{
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public
:
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SphericalTransformCCA
(
int
l
,
int
subl=-1):
SphericalTransform
(l,subl) {
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init
();
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}
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SphericalTransformComponent
*
new_components
() {
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return
new
SphericalTransformComponentCCA
[n_+1];
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}
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};
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class
ISphericalTransformCCA
:
public
ISphericalTransform
{
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public
:
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ISphericalTransformCCA
(
int
l
,
int
subl=-1):
ISphericalTransform
(l,subl) {
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init
();
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}
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SphericalTransformComponent
*
new_components
() {
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return
new
SphericalTransformComponentCCA
[n_+1];
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}
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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:
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