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Copy pathbuf_rd.cc
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218 lines (179 loc) · 5.99 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"
#define MIN0(a,b) (((a)<(b)) ? (a) : (b))
#define MAX0(a,b) (((a)>(b)) ? (a) : (b))
namespace psi {
int IWL::read(int target_pq, double *ints, int *ioff_lt, int *ioff_rt,
int mp2, int printflg,std::string out)
{
boost::shared_ptr<psi::PsiOutStream> printer=(out=="outfile"?outfile:
boost::shared_ptr<OutFile>(new OutFile(out)));
int lastbuf;
Value *valptr;
Label *lblptr;
int idx, p, q, r, s, pq, rs;
lblptr = labels_;
valptr = values_;
lastbuf = lastbuf_;
for (idx=4*idx_; idx_<inbuf_; idx_++) {
p = (int) lblptr[idx++];
q = (int) lblptr[idx++];
r = (int) lblptr[idx++];
s = (int) lblptr[idx++];
if(mp2) { /*! I _think_ this will work */
pq = ioff_lt[p] + q;
rs = ioff_rt[r] + s;
}
else {
pq = ioff_lt[MAX0(p,q)] + MIN0(p,q);
rs = ioff_rt[MAX0(r,s)] + MIN0(r,s);
}
/*! if (pq < target_pq) continue; */
if (pq != target_pq) return(1);
ints[rs] = (double) valptr[idx_];
if (printflg)
printer->Printf( "<%d %d %d %d [%d][%d] = %20.10f\n",
p, q, r, s, pq, rs, ints[rs]) ;
} /*! end loop through current buffer */
/*! read new buffers */
while (!lastbuf) {
fetch();
lastbuf = lastbuf_;
for (idx=4*idx_; idx_ < inbuf_; idx_++) {
p = (int) lblptr[idx++];
q = (int) lblptr[idx++];
r = (int) lblptr[idx++];
s = (int) lblptr[idx++];
if(mp2) { /*! I _think_ this will work */
pq = ioff_lt[p] + q;
rs = ioff_rt[r] + s;
}
else {
pq = ioff_lt[MAX0(p,q)] + MIN0(p,q);
rs = ioff_rt[MAX0(r,s)] + MIN0(r,s);
}
if (pq < target_pq) continue;
if (pq > target_pq) return(1);
ints[rs] = (double) valptr[idx_];
if (printflg)
printer->Printf( "<%d %d %d %d [%d][%d] = %20.10f\n",
p, q, r, s, pq, rs, ints[rs]) ;
} /*! end loop through current buffer */
} /*! end loop over reading buffers */
return(0); /*! we must have reached the last buffer at this point */
}
/*!
** iwl_buf_rd(struct iwlbuf *Buf, int target_pq, double *ints,
** int *ioff_lt, int *ioff_rt, int mp2, int printflg,
** FILE *out)
**
**
** Read from an Integrals With Labels formatted PSI buffer.
** The buffer must have been initialized with iwl_buf_init().
** David Sherrill, March 1995
**
** Returns: 0 if end of file, otherwise 1
**
** Altered such that if the current pq value does not equal the target_pq
** then routine returns. This may be dangerous in that if you don't know
** the order of pq's in the iwl_buf, you may skip integrals!
** -Daniel, November 9, 1995
**
** Revised 6/26/96 by CDS for new format
** \ingroup IWL
*/
int iwl_buf_rd(struct iwlbuf *Buf, int target_pq, double *ints,
int *ioff_lt, int *ioff_rt, int mp2, int printflg,
std::string out)
{
boost::shared_ptr<psi::PsiOutStream> printer=(out=="outfile"?outfile:
boost::shared_ptr<OutFile>(new OutFile(out)));
int lastbuf;
Value *valptr;
Label *lblptr;
int idx, p, q, r, s, pq, rs;
lblptr = Buf->labels;
valptr = Buf->values;
lastbuf = Buf->lastbuf;
for (idx=4*Buf->idx; Buf->idx<Buf->inbuf; Buf->idx++) {
p = (int) lblptr[idx++];
q = (int) lblptr[idx++];
r = (int) lblptr[idx++];
s = (int) lblptr[idx++];
if(mp2) { /*! I _think_ this will work */
pq = ioff_lt[p] + q;
rs = ioff_rt[r] + s;
}
else {
pq = ioff_lt[MAX0(p,q)] + MIN0(p,q);
rs = ioff_rt[MAX0(r,s)] + MIN0(r,s);
}
/*! if (pq < target_pq) continue; */
if (pq != target_pq) return(1);
ints[rs] = (double) valptr[Buf->idx];
if (printflg)
printer->Printf( "<%d %d %d %d [%d][%d] = %20.10f\n",
p, q, r, s, pq, rs, ints[rs]) ;
} /*! end loop through current buffer */
/*! read new buffers */
while (!lastbuf) {
iwl_buf_fetch(Buf);
lastbuf = Buf->lastbuf;
for (idx=4*Buf->idx; Buf->idx<Buf->inbuf; Buf->idx++) {
p = (int) lblptr[idx++];
q = (int) lblptr[idx++];
r = (int) lblptr[idx++];
s = (int) lblptr[idx++];
if(mp2) { /*! I _think_ this will work */
pq = ioff_lt[p] + q;
rs = ioff_rt[r] + s;
}
else {
pq = ioff_lt[MAX0(p,q)] + MIN0(p,q);
rs = ioff_rt[MAX0(r,s)] + MIN0(r,s);
}
if (pq < target_pq) continue;
if (pq > target_pq) return(1);
ints[rs] = (double) valptr[Buf->idx];
if (printflg)
printer->Printf( "<%d %d %d %d [%d][%d] = %20.10f\n",
p, q, r, s, pq, rs, ints[rs]) ;
} /*! end loop through current buffer */
} /*! end loop over reading buffers */
return(0); /*! we must have reached the last buffer at this point */
}
}