ltbgrad.h
//
// ltbgrad.h --- definition of the local two-electron gradient builder
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Edward Seidl <seidl@janed.com>
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB. If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//
#ifndef _chemistry_qc_scf_ltbgrad_h
#define _chemistry_qc_scf_ltbgrad_h
#ifdef __GNUC__
#pragma interface
#endif
#include <math.h>
#include <util/misc/timer.h>
#include <math/scmat/offset.h>
#include <chemistry/qc/basis/tbint.h>
#include <chemistry/qc/basis/petite.h>
#include <chemistry/qc/scf/tbgrad.h>
namespace sc {
template<class T>
class LocalTBGrad : public TBGrad<T> {
public:
double *tbgrad;
protected:
MessageGrp *grp_;
TwoBodyDerivInt *tbi_;
GaussianBasisSet *gbs_;
PetiteList *rpl_;
Molecule *mol_;
double pmax_;
double accuracy_;
int threadno_;
int nthread_;
public:
LocalTBGrad(T& t, const Ref<TwoBodyDerivInt>& tbdi, const Ref<PetiteList>& pl,
const Ref<GaussianBasisSet>& bs, const Ref<MessageGrp>& g,
double *tbg, double pm, double a, int nt = 1, int tn = 0,
double exchange_fraction = 1.0) :
TBGrad<T>(t,exchange_fraction),
tbgrad(tbg), pmax_(pm), accuracy_(a), threadno_(tn), nthread_(nt)
{
grp_ = g.pointer();
gbs_ = bs.pointer();
rpl_ = pl.pointer();
tbi_ = tbdi.pointer();
mol_ = gbs_->molecule().pointer();
}
~LocalTBGrad() {}
void run() {
int me = grp_->me();
int nproc = grp_->n();
// grab ref for convenience
GaussianBasisSet& gbs = *gbs_;
Molecule& mol = *mol_;
PetiteList& pl = *rpl_;
TwoBodyDerivInt& tbi = *tbi_;
// create vector to hold skeleton gradient
double *tbint = new double[mol.natom()*3];
memset(tbint, 0, sizeof(double)*mol.natom()*3);
// for bounds checking
int PPmax = (int) (log(6.0*pmax_*pmax_)/log(2.0));
int threshold = (int) (log(accuracy_)/log(2.0));
int kindex=0;
int threadind=0;
for (int i=0; i < gbs.nshell(); i++) {
if (!pl.in_p1(i))
continue;
int ni=gbs(i).nfunction();
int fi=gbs.shell_to_function(i);
for (int j=0; j <= i; j++) {
int ij=i_offset(i)+j;
if (!pl.in_p2(ij))
continue;
if (tbi.log2_shell_bound(i,j,-1,-1)+PPmax < threshold)
continue;
int nj=gbs(j).nfunction();
int fj=gbs.shell_to_function(j);
for (int k=0; k <= i; k++,kindex++) {
if (kindex%nproc != me)
continue;
threadind++;
if (threadind % nthread_ != threadno_)
continue;
int nk=gbs(k).nfunction();
int fk=gbs.shell_to_function(k);
for (int l=0; l <= ((i==k)?j:k); l++) {
if (tbi.log2_shell_bound(i,j,k,l)+PPmax < threshold)
continue;
int kl=i_offset(k)+l;
int qijkl;
if (!(qijkl=pl.in_p4(ij,kl,i,j,k,l)))
continue;
int nl=gbs(l).nfunction();
int fl=gbs.shell_to_function(l);
DerivCenters cent;
tbi.compute_shell(i,j,k,l,cent);
const double * buf = tbi.buffer();
double cscl, escl;
this->set_scale(cscl, escl, i, j, k, l);
int indijkl=0;
int nx=cent.n();
//if (cent.has_omitted_center()) nx--;
for (int x=0; x < nx; x++) {
int ix=cent.atom(x);
int io=cent.omitted_atom();
for (int ixyz=0; ixyz < 3; ixyz++) {
double tx = tbint[ixyz+ix*3];
double to = tbint[ixyz+io*3];
for (int ip=0, ii=fi; ip < ni; ip++, ii++) {
for (int jp=0, jj=fj; jp < nj; jp++, jj++) {
for (int kp=0, kk=fk; kp < nk; kp++, kk++) {
for (int lp=0, ll=fl; lp < nl; lp++, ll++, indijkl++) {
double contrib;
double qint = buf[indijkl]*qijkl;
contrib = cscl*qint*
TBGrad<T>::contribution.cont1(ij_offset(ii,jj),
ij_offset(kk,ll));
tx += contrib;
to -= contrib;
contrib = escl*qint*
TBGrad<T>::contribution.cont2(ij_offset(ii,kk),
ij_offset(jj,ll));
tx += contrib;
to -= contrib;
if (i!=j && k!=l) {
contrib = escl*qint*
TBGrad<T>::contribution.cont2(ij_offset(ii,ll),
ij_offset(jj,kk));
tx += contrib;
to -= contrib;
}
}
}
}
}
tbint[ixyz+ix*3] = tx;
tbint[ixyz+io*3] = to;
}
}
}
}
}
}
CharacterTable ct = mol.point_group()->char_table();
SymmetryOperation so;
for (int alpha=0; alpha < mol.natom(); alpha++) {
double tbx = tbint[alpha*3+0];
double tby = tbint[alpha*3+1];
double tbz = tbint[alpha*3+2];
for (int g=1; g < ct.order(); g++) {
so = ct.symm_operation(g);
int ap = pl.atom_map(alpha,g);
tbx += tbint[ap*3+0]*so(0,0) + tbint[ap*3+1]*so(1,0) +
tbint[ap*3+2]*so(2,0);
tby += tbint[ap*3+0]*so(0,1) + tbint[ap*3+1]*so(1,1) +
tbint[ap*3+2]*so(2,1);
tbz += tbint[ap*3+0]*so(0,2) + tbint[ap*3+1]*so(1,2) +
tbint[ap*3+2]*so(2,2);
}
double scl = 1.0/(double)ct.order();
tbgrad[alpha*3+0] += tbx*scl;
tbgrad[alpha*3+1] += tby*scl;
tbgrad[alpha*3+2] += tbz*scl;
}
delete[] tbint;
}
};
}
#endif
// Local Variables:
// mode: c++
// c-file-style: "ETS"
// End: