/usr/share/psi/plugin/mointegrals.cc.template is in psi4-data 1:0.3-5.
This file is owned by root:root, with mode 0o644.
The actual contents of the file can be viewed below.
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*@BEGIN LICENSE
*
* @plugin@ by Psi4 Developer, a plugin to:
*
* PSI4: an ab initio 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.
*
*@END LICENSE
*/
#include <libplugin/plugin.h>
#include "psi4-dec.h"
#include <libdpd/dpd.h>
#include "psifiles.h"
#include <libpsio/psio.hpp>
#include <libtrans/integraltransform.h>
#include <libmints/wavefunction.h>
// This allows us to be lazy in getting the spaces in DPD calls
#define ID(x) ints.DPD_ID(x)
INIT_PLUGIN
namespace psi{ namespace @plugin@{
extern "C" int
read_options(std::string name, Options &options)
{
if (name == "@PLUGIN@" || options.read_globals()) {
/*- The amount of information printed
to the output file -*/
options.add_int("PRINT", 1);
}
return true;
}
extern "C" PsiReturnType
@plugin@(Options &options)
{
/*
* This plugin shows a simple way of obtaining MO basis integrals, directly from a DPD buffer. It is also
* possible to generate integrals with labels (IWL) formatted files, but that's not shown here.
*/
int print = options.get_int("PRINT");
// Grab the global (default) PSIO object, for file I/O
boost::shared_ptr<PSIO> psio(_default_psio_lib_);
// Now we want the reference (SCF) wavefunction
boost::shared_ptr<Wavefunction> wfn = Process::environment.wavefunction();
if(!wfn) throw PSIEXCEPTION("SCF has not been run yet!");
// Quickly check that there are no open shell orbitals here...
int nirrep = wfn->nirrep();
// For now, we'll just transform for closed shells and generate all integrals. For more elaborate use of the
// LibTrans object, check out the plugin_mp2 example in the test suite.
std::vector<boost::shared_ptr<MOSpace> > spaces;
spaces.push_back(MOSpace::all);
IntegralTransform ints(wfn, spaces, IntegralTransform::Restricted);
ints.transform_tei(MOSpace::all, MOSpace::all, MOSpace::all, MOSpace::all);
// Use the IntegralTransform object's DPD instance, for convenience
dpd_set_default(ints.get_dpd_id());
/*
* Now, loop over the DPD buffer, printing the integrals
*/
dpdbuf4 K;
psio->open(PSIF_LIBTRANS_DPD, PSIO_OPEN_OLD);
// To only process the permutationally unique integrals, change the ID("[A,A]") to ID("[A>=A]+")
global_dpd_->buf4_init(&K, PSIF_LIBTRANS_DPD, 0, ID("[A,A]"), ID("[A,A]"),
ID("[A>=A]+"), ID("[A>=A]+"), 0, "MO Ints (AA|AA)");
for(int h = 0; h < nirrep; ++h){
global_dpd_->buf4_mat_irrep_init(&K, h);
global_dpd_->buf4_mat_irrep_rd(&K, h);
for(int pq = 0; pq < K.params->rowtot[h]; ++pq){
int p = K.params->roworb[h][pq][0];
int q = K.params->roworb[h][pq][1];
int psym = K.params->psym[p];
int qsym = K.params->qsym[q];
int prel = p - K.params->poff[psym];
int qrel = q - K.params->qoff[qsym];
for(int rs = 0; rs < K.params->coltot[h]; ++rs){
int r = K.params->colorb[h][rs][0];
int s = K.params->colorb[h][rs][1];
int rsym = K.params->rsym[r];
int ssym = K.params->ssym[s];
int rrel = r - K.params->roff[rsym];
int srel = s - K.params->soff[ssym];
// Print out the absolute orbital numbers, the relative (within irrep)
// numbers, the symmetries, and the integral itself
psi::outfile->Printf("(%2d %2d | %2d %2d) = %16.10f, "
"symmetries = (%1d %1d | %1d %1d), "
"relative indices = (%2d %2d | %2d %2d)\n",
p, q, r, s, K.matrix[h][pq][rs],
psym, qsym, rsym, ssym,
prel, qrel, rrel, srel);
}
}
global_dpd_->buf4_mat_irrep_close(&K, h);
}
global_dpd_->buf4_close(&K);
psio->close(PSIF_LIBTRANS_DPD, PSIO_OPEN_OLD);
return Success;
}
}} // End Namespaces
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