Psi4
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#include "molecule.h"
#include <iostream>
#include <sstream>
#include "linear_algebra.h"
#include "atom_data.h"
#include "psi4/optking/physconst.h"
#include "print.h"
#include "globals.h"
#include <cmath>
Namespaces | |
opt | |
Macros | |
#define | EXTERN |
Functions | |
double | opt::DE_nr_energy (double step, double grad, double hess) |
double | opt::DE_rfo_energy (double rfo_t, double rfo_g, double rfo_h) |
#define EXTERN |