MPQC
3.0.0-alpha
csgrad34qb.h
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//
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// csgrad34qb.h
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// based on csgrad.cc
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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 <ibniels@ca.sandia.gov>
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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_csgrad34qb_h
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#define _chemistry_qc_mbpt_csgrad34qb_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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#include <chemistry/qc/basis/distshpair.h>
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namespace
sc
{
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class
CSGrad34Qbtr
:
public
Thread
{
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private
:
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Ref<MessageGrp>
msg;
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Ref<MemoryGrp>
mem;
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Ref<TwoBodyInt>
tbint;
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Ref<TwoBodyDerivInt>
tbintder;
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Ref<GaussianBasisSet>
basis;
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Ref<ThreadLock>
lock;
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Ref<RegionTimer>
timer;
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int
mythread;
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int
nthread;
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int
ni;
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int
nocc;
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int
nfzc;
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int
i_offset;
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int
aointder_computed;
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int
me;
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int
nproc;
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double
tol;
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double
**scf_vector;
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int
debug;
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int
dynamic_;
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double
print_percent_;
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int
dograd;
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int
natom;
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double
*Lpi;
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double
**ginter;
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DistShellPair::SharedData
*shellpair_shared_data_;
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public
:
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CSGrad34Qbtr
(
int
mythread_a,
int
nthread_a,
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int
me_a,
int
nproc_a,
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const
Ref<MemoryGrp>
&mem_a,
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const
Ref<MessageGrp>
&msg_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<TwoBodyInt>
&tbint_a,
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const
Ref<TwoBodyDerivInt>
&tbintder_a,
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int
nocc_a,
int
nfzc_a,
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double
**scf_vector_a,
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double
tol_a,
int
debug_a,
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int
dynamic_a,
double
print_percent_a,
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DistShellPair::SharedData
*shellpair_shared_data,
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int
dograd_a,
int
natom_a);
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~
CSGrad34Qbtr
();
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void
set_i_offset(
int
ioff) { i_offset = ioff; }
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void
set_ni(
int
nivalue) { ni = nivalue; }
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void
run
();
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double
*get_Lpi() {
return
Lpi ;}
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double
**get_ginter() {
return
ginter ;}
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int
get_aointder_computed() {
return
aointder_computed ;}
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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::Ref
A template class that maintains references counts.
Definition:
ref.h:361
sc::Thread
The Thread abstract class defines an interface which must be implemented by classes wishing to be run...
Definition:
thread.h:75
sc::DistShellPair::SharedData
This is used to store data that must be shared between all cooperating shell pairs.
Definition:
distshpair.h:46
sc::CSGrad34Qbtr
Definition:
csgrad34qb.h:40
sc::CSGrad34Qbtr::run
void run()
This is called with the Thread is run from a ThreadGrp.
sc
Contains all MPQC code up to version 3.
Definition:
mpqcin.h:14
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