MPQC
3.0.0-alpha
csgrads2pdm.h
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//
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// csgrads2pdm.h
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// based on csgrade12.h
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//
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// Copyright (C) 1996 Limit Point Systems, Inc.
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//
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// Author: Ida Nielsen <ida@kemi.aau.dk>
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// Maintainer: LPS
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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_mbpt_csgrads2pdm_h
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#define _chemistry_qc_mbpt_csgrads2pdm_h
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#include <util/misc/regtime.h>
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#include <util/group/memory.h>
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#include <util/group/thread.h>
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#include <chemistry/qc/basis/integral.h>
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namespace
sc
{
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#define PRINT_BIGGEST_INTS 0
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class
CSGradS2PDM
:
public
Thread
{
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private
:
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int
mythread;
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int
nthread;
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int
me;
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int
nproc;
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Ref<ThreadLock>
lock;
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Ref<GaussianBasisSet>
basis;
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Ref<TwoBodyDerivInt>
tbintder;
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const
double
*PHF;
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const
double
*P2AO;
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int
tol;
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int
debug;
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int
dynamic;
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double
**ginter;
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double
**hf_ginter;
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void
accum_contrib(
double
**sum,
double
**contribs);
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public
:
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CSGradS2PDM
(
int
mythread_a,
int
nthread_a,
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int
me_a,
int
nproc_a,
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const
Ref<ThreadLock>
&lock_a,
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const
Ref<GaussianBasisSet>
&basis_a,
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const
Ref<TwoBodyDerivInt>
&tbintder_a,
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const
double
*PHF_a,
const
double
*P2AO_a,
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int
tol_a,
int
debug_a,
int
dynamic_a);
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~
CSGradS2PDM
();
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void
accum_mp2_contrib(
double
**ginter);
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void
accum_hf_contrib(
double
**hf_ginter);
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void
run
();
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};
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}
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#endif
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// //////////////////////////////////////////////////////////////////////////
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// Local Variables:
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// mode: c++
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// c-file-style: "CLJ-CONDENSED"
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// End:
sc::CSGradS2PDM
Definition:
csgrads2pdm.h:41
sc::Ref
A template class that maintains references counts.
Definition:
ref.h:361
sc::CSGradS2PDM::run
void run()
This is called with the Thread is run from a ThreadGrp.
sc::Thread
The Thread abstract class defines an interface which must be implemented by classes wishing to be run...
Definition:
thread.h:75
sc
Contains all MPQC code up to version 3.
Definition:
mpqcin.h:14
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