/usr/share/psi4/plugin/aointegrals/aointegrals.cc.template is in psi4-data 1:1.1-5.
This file is owned by root:root, with mode 0o644.
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* @BEGIN LICENSE
*
* @plugin@ by Psi4 Developer, a plugin to:
*
* Psi4: an open-source quantum chemistry software package
*
* Copyright (c) 2007-2017 The Psi4 Developers.
*
* The copyrights for code used from other parties are included in
* the corresponding files.
*
* This file is part of Psi4.
*
* Psi4 is free software; you can redistribute it and/or modify
* it under the terms of the GNU Lesser General Public License as published by
* the Free Software Foundation, version 3.
*
* Psi4 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 Lesser General Public License for more details.
*
* You should have received a copy of the GNU Lesser General Public License along
* with Psi4; if not, write to the Free Software Foundation, Inc.,
* 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
*
* @END LICENSE
*/
#include "psi4/psi4-dec.h"
#include "psi4/libparallel/parallel.h"
#include "psi4/liboptions/liboptions.h"
#include "psi4/libmints/wavefunction.h"
#include "psi4/libmints/molecule.h"
#include "psi4/libmints/basisset.h"
#include "psi4/libmints/matrix.h"
#include "psi4/libmints/mintshelper.h"
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);
/*- Whether to compute two-electron integrals -*/
options.add_bool("DO_TEI", true);
}
return true;
}
extern "C"
SharedWavefunction @plugin@(SharedWavefunction ref_wfn, Options& options)
{
// Grab options from the options object
int print = options.get_int("PRINT");
int doTei = options.get_bool("DO_TEI");
// Have the Wavefunction from python-side
// Molecule is a member of the wavefunction option
// Lets print out some molecule information here
ref_wfn->molecule()->print();
double nucrep = ref_wfn->molecule()->nuclear_repulsion_energy();
psi::outfile->Printf("\n Nuclear repulsion energy: %16.8f\n\n", nucrep);
// MintsHelper are convenient objects that take a basisset, options, and print level
// After this object is formed we can request a variety of matrix types
MintsHelper mints(MintsHelper(ref_wfn->basisset(), options, 0));
// mints is a reference, so we use the "." operator to access this object
SharedMatrix sMat = mints.ao_overlap();
SharedMatrix tMat = mints.ao_kinetic();
SharedMatrix vMat = mints.ao_potential();
// The SharedMatrix class is a std::shared_ptr to a Matrix
// Since we have a point to the object we can access it through the "->" operator
sMat->print();
tMat->print();
vMat->print();
// Now that we have these matrices we can manipulate them in various ways
// Form h = T + V by first cloning T and then adding V
SharedMatrix hMat = tMat->clone();
hMat->add(vMat);
// Before we print lets give hMat a name so that we know what it is
hMat->set_name("Core Hamiltonian Matrix");
hMat->print();
// We can build the two-electron integrals in a similar manner
if(doTei){
// As a note building the ERI's in this way is typically for debugging purposes and not normally recommended
// First lets make sure this Matrix is not too large, lets stop at 100 basis function
size_t nbf = ref_wfn->basisset()->nbf();
if (nbf > 100){
throw PSIEXCEPTION("There are too many basis function to construct the two-electron integrals!");
}
SharedMatrix eri = mints.ao_eri();
}
return ref_wfn;
}
}} // End Namespaces
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