/usr/share/psi/plugin/scf.scf.h.template is in psi4-data 4.0~beta5+dfsg-2.
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1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 | #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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