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sortintegrals.cc
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sortintegrals.cc
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/*
*@BEGIN LICENSE
*
* v2RDM-CASSCF, a plugin to:
*
* Psi4: an open-source quantum chemistry software package
*
* 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.
*
* Copyright (c) 2014, The Florida State University. All rights reserved.
*
*@END LICENSE
*
*/
#include <psi4/psi4-dec.h>
#include <psi4/psifiles.h>
#include <psi4/libiwl/iwl.h>
#include <psi4/libpsio/psio.hpp>
#include <psi4/libtrans/integraltransform.h>
#include <psi4/libpsi4util/PsiOutStream.h>
#include "v2rdm_solver.h"
using namespace psi;
namespace psi{namespace v2rdm_casscf{
void v2RDMSolver::ReadAllIntegrals(iwlbuf *Buf) {
unsigned long int lastbuf;
Label *lblptr;
Value *valptr;
unsigned long int idx, p, q, r, s, pq, rs, pqrs;
lblptr = Buf->labels;
valptr = Buf->values;
lastbuf = Buf->lastbuf;
outfile->Printf("\n");
outfile->Printf(" Read integrals......");
/**
* first buffer (read in when Buf was initialized)
*/
for (idx=4*Buf->idx; Buf->idx<Buf->inbuf; Buf->idx++) {
p = (unsigned long int) lblptr[idx++];
q = (unsigned long int) lblptr[idx++];
r = (unsigned long int) lblptr[idx++];
s = (unsigned long int) lblptr[idx++];
double val = (double)valptr[Buf->idx];
// none of this will work with frozen virtuals ...
int hp = symmetry_full[p];
int hq = symmetry_full[q];
int hpq = SymmetryPair(hp,hq);
pq = ibas_really_full_sym[hpq][p][q];
rs = ibas_really_full_sym[hpq][r][s];
long int offset = 0;
for (int h = 0; h < hpq; h++) {
offset += (long int)gems_full[h] * ( (long int)gems_full[h] + 1 ) / 2;
}
tei_full_sym_[offset + INDEX(pq,rs)] = val;
}
/**
* now do the same for the rest of the buffers
*/
while(!lastbuf){
iwl_buf_fetch(Buf);
lastbuf = Buf->lastbuf;
for (idx=4*Buf->idx; Buf->idx<Buf->inbuf; Buf->idx++) {
p = (unsigned long int) lblptr[idx++];
q = (unsigned long int) lblptr[idx++];
r = (unsigned long int) lblptr[idx++];
s = (unsigned long int) lblptr[idx++];
double val = (double)valptr[Buf->idx];
int hp = symmetry_full[p];
int hq = symmetry_full[q];
int hpq = SymmetryPair(hp,hq);
pq = ibas_really_full_sym[hpq][p][q];
rs = ibas_really_full_sym[hpq][r][s];
long int offset = 0;
for (int h = 0; h < hpq; h++) {
offset += (long int)gems_full[h] * ( (long int)gems_full[h] + 1 ) / 2;
}
tei_full_sym_[offset + INDEX(pq,rs)] = val;
}
}
outfile->Printf("done.\n\n");
}
void v2RDMSolver::GetTEIFromDisk(){
struct iwlbuf Buf;
iwl_buf_init(&Buf,PSIF_MO_TEI,0.0,1,1);
ReadAllIntegrals(&Buf);
iwl_buf_close(&Buf,1);
}
}}