/usr/share/psi/plugin/scf.scf.h.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 <psi4-dec.h>
#include <libmints/typedefs.h>
namespace psi{
class Options;
namespace @plugin@{
class SCF{
public:
/// The constuctor
SCF(Options &options);
/// The destuctor
~SCF();
/// Computes the SCF energy, and returns it
double compute_energy();
protected:
/// The options object, to interact with the input file
Options &options_;
/// 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 density matrix
SharedMatrix D_;
/// A 4d array containing all two electron integrals
double ****tei_;
/// Computes the electronic part of the SCF energy, and returns it
double compute_electronic_energy();
/// Sets up the integrals object
void init_integrals();
/// Forms the density matrix from the MO coefficients
void form_density();
/// Initializes a 4 dimensional array, setting the elements to zero
void init_matrix(double****& matrix, int dim1, int dim2, int dim3, int dim4);
/// Frees the memory used for a 4D array
void free_matrix(double****& matrix, int dim1, int dim2, int dim3, int dim4);
};
}} //End namespaces
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