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write_opdm.cc
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write_opdm.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/libmints/mintshelper.h>
#include "v2rdm_solver.h"
using namespace psi;
namespace psi{namespace v2rdm_casscf{
void v2RDMSolver::WriteOPDM(){
double * x_p = x->pointer();
std::shared_ptr<PSIO> psio (new PSIO());
psio->open(PSIF_V2RDM_D1A,PSIO_OPEN_NEW);
psio->open(PSIF_V2RDM_D1B,PSIO_OPEN_NEW);
psio_address addr_a = PSIO_ZERO;
psio_address addr_b = PSIO_ZERO;
long int counta = 0;
long int countb = 0;
// active-active part
for (int h = 0; h < nirrep_; h++) {
for (int i = 0; i < amopi_[h]; i++) {
int ifull = full_basis[i + pitzer_offset[h]];
for (int j = 0; j < amopi_[h]; j++) {
int jfull = full_basis[j + pitzer_offset[h]];
double vala = x_p[d1aoff[h] + i*amopi_[h] + j];
double valb = x_p[d1boff[h] + i*amopi_[h] + j];
opdm d1;
d1.i = ifull;
d1.j = jfull;
d1.value = vala;
psio->write(PSIF_V2RDM_D1A,"D1a",(char*)&d1,sizeof(opdm),addr_a,&addr_a);
counta++;
d1.value = valb;
psio->write(PSIF_V2RDM_D1B,"D1b",(char*)&d1,sizeof(opdm),addr_b,&addr_b);
countb++;
}
}
}
// core-core
for (int hi = 0; hi < nirrep_; hi++) {
for (int i = 0; i < rstcpi_[hi] + frzcpi_[hi]; i++) {
int ifull = i + pitzer_offset_full[hi];
opdm d1;
d1.i = ifull;
d1.j = ifull;
d1.value = 1.0;
psio->write(PSIF_V2RDM_D1A,"D1a",(char*)&d1,sizeof(opdm),addr_a,&addr_a);
counta++;
psio->write(PSIF_V2RDM_D1B,"D1b",(char*)&d1,sizeof(opdm),addr_b,&addr_b);
countb++;
}
}
// write the number of entries in each file
psio->write_entry(PSIF_V2RDM_D1A,"length",(char*)&counta,sizeof(long int));
psio->write_entry(PSIF_V2RDM_D1B,"length",(char*)&countb,sizeof(long int));
// close files
psio->close(PSIF_V2RDM_D1A,1);
psio->close(PSIF_V2RDM_D1B,1);
}
}} //end namespaces