/usr/share/psi4/plugin/scf/scf.h.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/libmints/wavefunction.h"
#include "psi4/libmints/matrix.h"
namespace psi{
// Forward declare several variables
class Options;
class JK;
namespace @plugin@{
class SCF : public Wavefunction {
public:
/// The constuctor
SCF(SharedWavefunction ref_wfn, Options &options);
/// The destuctor
~SCF();
/// Computes the SCF energy, and returns it
double compute_energy();
protected:
/// The amount of information to print to the output file
int print_;
/// The number of doubly occupied orbitals
int ndocc_;
/// The number of symmetrized spin orbitals
int nso_;
/// The maximum number of iterations
int maxiter_;
/// The nuclear repulsion energy
double e_nuc_;
/// The convergence criterion for the density
double d_convergence_;
/// The convergence criterion for the energy
double e_convergence_;
/// The one electron integrals
SharedMatrix H_;
/// The overlap matrix
SharedMatrix S_;
/// The inverse square root of the overlap matrix
SharedMatrix X_;
/// The Fock Matrix
SharedMatrix F_;
/// The transformed Fock matrix
SharedMatrix Ft_;
/// The MO coefficients
SharedMatrix C_;
/// The occupied MO coefficients
SharedMatrix Cocc_;
/// The density matrix
SharedMatrix D_;
/// The ubiquitous JK object
std::shared_ptr<JK> jk_;
/// Computes the electronic part of the SCF energy, and returns it
double compute_electronic_energy();
/// Sets up the integrals object
void init_integrals();
/// Updates the occupied MO coefficients
void update_Cocc();
};
}} //End namespaces
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