/usr/include/madness/mra/displacements.h is in libmadness-dev 0.10.1~gite4aa500e-10.
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This file is part of MADNESS.
Copyright (C) 2007,2010 Oak Ridge National Laboratory
This program is free software; you can redistribute it and/or modify
it under the terms of the GNU General Public License as published by
the Free Software Foundation; either version 2 of the License, or
(at your option) any later version.
This program 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 General Public License for more details.
You should have received a copy of the GNU General Public License
along with this program; if not, write to the Free Software
Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA
For more information please contact:
Robert J. Harrison
Oak Ridge National Laboratory
One Bethel Valley Road
P.O. Box 2008, MS-6367
email: harrisonrj@ornl.gov
tel: 865-241-3937
fax: 865-572-0680
$Id$
*/
#ifndef MADNESS_MRA_DISPLACEMENTS_H__INCLUDED
#define MADNESS_MRA_DISPLACEMENTS_H__INCLUDED
namespace madness {
/// Holds displacements for applying operators to avoid replicating for all operators
template <std::size_t NDIM>
class Displacements {
static std::vector< Key<NDIM> > disp;
static std::vector< Key<NDIM> > disp_periodicsum[64];
public:
static int bmax_default() {
int bmax;
if (NDIM == 1) bmax = 7;
else if (NDIM == 2) bmax = 5;
else if (NDIM == 3) bmax = 3;
else if (NDIM == 4) bmax = 3;
else if (NDIM == 5) bmax = 3;
else if (NDIM == 6) bmax = 3;
else bmax = 2;
return bmax;
}
private:
static bool cmp_keys(const Key<NDIM>& a, const Key<NDIM>& b) {
return a.distsq() < b.distsq();
}
static bool cmp_keys_periodicsum(const Key<NDIM>& a, const Key<NDIM>& b) {
Translation twonm1 = (Translation(1)<<a.level())>>1;
uint64_t suma=0, sumb=0;
for (std::size_t d=0; d<NDIM; ++d) {
Translation la = a.translation()[d];
if (la > twonm1) la -= twonm1*2;
if (la <-twonm1) la += twonm1*2;
suma += la*la;
Translation lb = b.translation()[d];
if (lb > twonm1) lb -= twonm1*2;
if (lb <-twonm1) lb += twonm1*2;
sumb += lb*lb;
}
return suma < sumb;
}
static void make_disp(int bmax) {
// Note newer loop structure in make_disp_periodic_sum
Vector<Translation,NDIM> d(0);
int num = 1;
for (std::size_t i=0; i<NDIM; ++i) num *= (2*bmax + 1);
disp.resize(num,Key<NDIM>(0));
num = 0;
if (NDIM == 1) {
for (d[0]=-bmax; d[0]<=bmax; ++d[0])
disp[num++] = Key<NDIM>(0,d);
}
else if (NDIM == 2) {
for (d[0]=-bmax; d[0]<=bmax; ++d[0])
for (d[1]=-bmax; d[1]<=bmax; ++d[1])
disp[num++] = Key<NDIM>(0,d);
}
else if (NDIM == 3) {
for (d[0]=-bmax; d[0]<=bmax; ++d[0])
for (d[1]=-bmax; d[1]<=bmax; ++d[1])
for (d[2]=-bmax; d[2]<=bmax; ++d[2])
disp[num++] = Key<NDIM>(0,d);
}
else if (NDIM == 4) {
for (d[0]=-bmax; d[0]<=bmax; ++d[0])
for (d[1]=-bmax; d[1]<=bmax; ++d[1])
for (d[2]=-bmax; d[2]<=bmax; ++d[2])
for (d[3]=-bmax; d[3]<=bmax; ++d[3])
disp[num++] = Key<NDIM>(0,d);
}
else if (NDIM == 5) {
for (d[0]=-bmax; d[0]<=bmax; ++d[0])
for (d[1]=-bmax; d[1]<=bmax; ++d[1])
for (d[2]=-bmax; d[2]<=bmax; ++d[2])
for (d[3]=-bmax; d[3]<=bmax; ++d[3])
for (d[4]=-bmax; d[4]<=bmax; ++d[4])
disp[num++] = Key<NDIM>(0,d);
}
else if (NDIM == 6) {
for (d[0]=-bmax; d[0]<=bmax; ++d[0])
for (d[1]=-bmax; d[1]<=bmax; ++d[1])
for (d[2]=-bmax; d[2]<=bmax; ++d[2])
for (d[3]=-bmax; d[3]<=bmax; ++d[3])
for (d[4]=-bmax; d[4]<=bmax; ++d[4])
for (d[5]=-bmax; d[5]<=bmax; ++d[5])
disp[num++] = Key<NDIM>(0,d);
}
else {
MADNESS_EXCEPTION("_make_disp: hard dimension loop",NDIM);
}
std::sort(disp.begin(), disp.end(), cmp_keys);
}
static void make_disp_periodicsum(int bmax, Level n) {
Translation twon = Translation(1)<<n;
if (bmax > (twon-1)) bmax=twon-1;
// Make permissible 1D translations
Translation b[4*bmax+1];
int i=0;
for (Translation lx=-bmax; lx<=bmax; ++lx) {
b[i++] = lx;
if ((lx < 0) && (lx+twon > bmax)) b[i++] = lx + twon;
if ((lx > 0) && (lx-twon <-bmax)) b[i++] = lx - twon;
}
MADNESS_ASSERT(i <= 4*bmax+1);
int numb = i;
disp_periodicsum[n] = std::vector< Key<NDIM> >();
Vector<long,NDIM> lim(numb);
for (IndexIterator index(lim); index; ++index) {
Vector<Translation,NDIM> d;
for (std::size_t i=0; i<NDIM; ++i) {
d[i] = b[index[i]];
}
disp_periodicsum[n].push_back(Key<NDIM>(n,d));
}
std::sort(disp_periodicsum[n].begin(), disp_periodicsum[n].end(), cmp_keys_periodicsum);
// print("KEYS AT LEVEL", n);
// print(disp_periodicsum[n]);
}
public:
Displacements() {
if (disp.size() == 0) {
make_disp(bmax_default());
if (NDIM <= 3) {
Level nmax = 8*sizeof(Translation) - 2;
for (Level n=0; n<nmax; ++n) make_disp_periodicsum(bmax_default(), n);
}
}
}
const std::vector< Key<NDIM> >& get_disp(Level n, bool isperiodicsum) {
if (isperiodicsum) {
MADNESS_ASSERT(NDIM <= 3);
return disp_periodicsum[n];
}
else {
return disp;
}
}
};
}
#endif // MADNESS_MRA_DISPLACEMENTS_H__INCLUDED
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