void test_energy(const char *name, Functional f, double kT,
double true_energy, double fraccuracy = 1e-15) {
printf("\n************");
for (unsigned i=0;i<strlen(name);i++) printf("*");
printf("\n* Testing %s *\n", name);
for (unsigned i=0;i<strlen(name);i++) printf("*");
printf("************\n\n");
Lattice lat(Cartesian(0,.5,.5), Cartesian(.5,0,.5), Cartesian(.5,.5,0));
int resolution = 20;
GridDescription gd(lat, resolution, resolution, resolution);
Grid density(gd);
density = 1e-3*(-500*r2(gd)).cwise().exp()
+ 1e-7*VectorXd::Ones(gd.NxNyNz);
retval += f.run_finite_difference_test(name, kT, density);
double e = f.integral(kT, density);
printf("Energy = %.16g\n", e);
printf("Fractional error = %g\n", (e - true_energy)/fabs(true_energy));
if (e < true_energy) {
printf("FAIL: the energy is too low! (it is %.16g)\n", e);
retval++;
}
if (!(fabs((e - true_energy)/true_energy) < fraccuracy)) {
printf("FAIL: Error in the energy is too big!\n");
retval++;
}
}
void compare_functionals(const Functional &f1, const Functional &f2,
double kT, const Grid &n, double fraccuracy = 1e-15,
double x = 0.001, double fraccuracydoub = 1e-15) {
printf("\n************");
for (unsigned i=0;i<f1.get_name().size();i++) printf("*");
printf("\n* Testing %s *\n", f1.get_name().c_str());
for (unsigned i=0;i<f1.get_name().size();i++) printf("*");
printf("************\n\n");
printf("First energy:\n");
double f1n = f1.integral(kT, n);
print_double("first energy is: ", f1n);
printf("\n");
f1.print_summary("", f1n, f1.get_name().c_str());
printf("Second energy:\n");
double f2n = f2.integral(kT, n);
print_double("second energy is: ", f2n);
printf("\n");
f2.print_summary("", f2n, f2.get_name().c_str());
if (fabs(f1n/f2n - 1) > fraccuracy) {
printf("E1 = %g\n", f1n);
printf("E2 = %g\n", f2n);
printf("FAIL: Error in f(n) is %g\n", f1n/f2n - 1);
errors++;
}
Grid gr1(gd), gr2(gd);
gr1.setZero();
gr2.setZero();
f1.integralgrad(kT, n, &gr1);
f2.integralgrad(kT, n, &gr2);
double err = (gr1-gr2).cwise().abs().maxCoeff();
double mag = gr1.cwise().abs().maxCoeff();
if (err/mag > fraccuracy) {
printf("FAIL: Error in grad %s is %g as a fraction of %g\n", f1.get_name().c_str(), err/mag, mag);
errors++;
}
errors += f1.run_finite_difference_test(f1.get_name().c_str(), kT, n);
double f1x = f1(kT, x);
double f2x = f2(kT, x);
if (1 - fabs(f1x/f2x) > fraccuracydoub) {
printf("FAIL: Error in double %s is %g as a fraction of %g\n", f1.get_name().c_str(),
1 - fabs(f1x/f2x), f2x);
errors++;
}
double f1p = f1.derive(kT, x);
double f2p = f2.derive(kT, x);
if (1 - fabs(f1p/f2p) > fraccuracydoub) {
printf("FAIL: Error in derive double %s is %g as a fraction of %g\n", f1.get_name().c_str(),
1 - fabs(f1p/f2p), f2p);
errors++;
}
//errors += f2.run_finite_difference_test("other version", n);
}
