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Copy pathbuf_wrt.cc
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151 lines (130 loc) · 4.14 KB
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/*
* @BEGIN LICENSE
*
* Psi4: an open-source quantum chemistry software package
*
* Copyright (c) 2007-2016 The Psi4 Developers.
*
* The copyrights for code used from other parties are included in
* the corresponding files.
*
* 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.,
* 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
*
* @END LICENSE
*/
/*!
\file
\ingroup IWL
*/
#include <cstdio>
#include <cmath>
#include <libciomr/libciomr.h>
#include "iwl.h"
#include "iwl.hpp"
#include "libparallel/ParallelPrinter.h"
namespace psi {
void IWL::write(int p, int q, int pq, int pqsym,
double *arr, int rmax, int *ioff, int *orbsym, int *firsti,
int *lasti, int printflag, std::string out)
{
boost::shared_ptr<psi::PsiOutStream> printer=(out=="outfile"?outfile:
boost::shared_ptr<OutFile>(new OutFile(out)));
int r, s, rs, rsym, ssym, smax, idx;
double value;
Label *lblptr;
Value *valptr;
lblptr = labels_;
valptr = values_;
for (r=0; r<rmax; r++) {
rsym = orbsym[r];
ssym = pqsym ^ rsym;
smax = (rsym == ssym) ? r : lasti[ssym];
for (s=firsti[ssym]; s<=smax; s++) {
rs = ioff[r] + s;
value = arr[rs];
if (fabs(value) > cutoff_) {
idx = 4 * idx_;
lblptr[idx] = (Label) p;
lblptr[idx+1] = (Label) q;
lblptr[idx+2] = (Label) r;
lblptr[idx+3] = (Label) s;
valptr[idx_] = (Value) value;
idx_++;
if (idx_ == ints_per_buf_) {
inbuf_ = idx_;
lastbuf_ = 0;
put();
idx_ = 0;
}
if(printflag)
printer->Printf( "<%d %d %d %d [%d] [%d] = %20.10f\n",
p, q, r, s, pq, rs, value);
} /* end if (fabs(value) > Buf->cutoff) ... */
} /* end loop over s */
} /* end loop over r */
}
/*!
** iwl_buf_wrt()
**
** Write to an Integrals With Labels formatted buffer.
** The buffer must have been initialized with iwl_buf_init(). Don't
** forget to call iwl_buf_flush() when finished with all writes to the
** buffer to ensure that all contents are written to disk.
** David Sherrill, March 1995
**
** Revised 6/27/96 by CDS for new format
** \ingroup IWL
*/
void iwl_buf_wrt(struct iwlbuf *Buf, int p, int q, int pq, int pqsym,
double *arr, int rmax, int *ioff, int *orbsym, int *firsti,
int *lasti, int printflag, std::string out)
{
boost::shared_ptr<psi::PsiOutStream> printer=(out=="outfile"?outfile:
boost::shared_ptr<OutFile>(new OutFile(out)));
int r, s, rs, rsym, ssym, smax, idx;
double value;
Label *lblptr;
Value *valptr;
lblptr = Buf->labels;
valptr = Buf->values;
for (r=0; r<rmax; r++) {
rsym = orbsym[r];
ssym = pqsym ^ rsym;
smax = (rsym == ssym) ? r : lasti[ssym];
for (s=firsti[ssym]; s<=smax; s++) {
rs = ioff[r] + s;
value = arr[rs];
if (fabs(value) > Buf->cutoff) {
idx = 4 * Buf->idx;
lblptr[idx] = (Label) p;
lblptr[idx+1] = (Label) q;
lblptr[idx+2] = (Label) r;
lblptr[idx+3] = (Label) s;
valptr[Buf->idx] = (Value) value;
Buf->idx++;
if (Buf->idx == Buf->ints_per_buf) {
Buf->inbuf = Buf->idx;
Buf->lastbuf = 0;
iwl_buf_put(Buf);
Buf->idx = 0;
}
if(printflag)
printer->Printf( "<%d %d %d %d [%d] [%d] = %20.10f\n",
p, q, r, s, pq, rs, value);
} /* end if (fabs(value) > Buf->cutoff) ... */
} /* end loop over s */
} /* end loop over r */
}
}