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);
}
int main(int, char **argv) {
Functional n = EffectivePotentialToDensity();
double Veff = -hughes_water_prop.kT*log(hughes_water_prop.liquid_density);
const double nmin = 1e-11, nmax = 0.007;
{
double ngas = 2e-5;
double mu = find_chemical_potential(IdealGasOfVeff(), hughes_water_prop.kT, ngas);
test_eos("ideal gas", IdealGasOfVeff() + ChemicalPotential(mu)(n), ngas, ngas*hughes_water_prop.kT);
}
test_eos("quadratic", 0.5*sqr(n) - n, 1.0, 0.5, 2e-6);
test_pressure("quadratic(2)", 0.5*sqr(n) - n, 2, 2);
test_pressure("quadratic(3)", 0.5*sqr(n) - n, 3, 4.5);
{
//FILE *o = fopen("ideal-gas.dat", "w");
//equation_of_state(o, IdealGasOfVeff(), hughes_water_prop.kT, nmin, nmax);
//fclose(o);
}
{
FILE *o = fopen("dispersion.dat", "w");
//equation_of_state(o, DispersionSAFT(hughes_water_prop.lengthscale, hughes_water_prop.kT,
// hughes_water_prop.epsilon_dispersion,
// hughes_water_prop.lambda_dispersion)(n),
// hughes_water_prop.kT, nmin, nmax);
fclose(o);
printf("Got dispersion!\n");
Functional f = OfEffectivePotential(SaftFluid2(hughes_water_prop.lengthscale,
hughes_water_prop.epsilonAB, hughes_water_prop.kappaAB,
hughes_water_prop.epsilon_dispersion,
hughes_water_prop.lambda_dispersion,
hughes_water_prop.length_scaling, 0));
const double n_1atm = pressure_to_density(f, hughes_water_prop.kT, atmospheric_pressure,
0.001, 0.01);
printf("density at 1 atmosphere is %g\n", n_1atm);
printf("error in density at 1 atmosphere is %g\n", n_1atm/hughes_water_prop.liquid_density - 1);
if (fabs(n_1atm/hughes_water_prop.liquid_density - 1) > 0.01) {
printf("FAIL! error in water density is too big! %g\n",
n_1atm/hughes_water_prop.liquid_density - 1);
retval++;
}
test_pressure("saft at 1 atm", f, n_1atm, atmospheric_pressure);
{
printf("working onfoo\n");
double nv = coexisting_vapor_density(f, hughes_water_prop.kT, hughes_water_prop.liquid_density);
printf("predicted vapor density: %g\n", nv);
printf("actual vapor density: %g\n", hughes_water_prop.vapor_density);
}
if (0) {
o = fopen("saft-fluid.dat", "w");
double mu = f.derive(hughes_water_prop.kT, Veff)*hughes_water_prop.kT/hughes_water_prop.liquid_density; // convert from derivative w.r.t. V
equation_of_state(o, f + ChemicalPotential(mu)(n), hughes_water_prop.kT, nmin, nmax);
fclose(o);
}
{
double nl, nv, mu;
saturated_liquid_vapor(f, hughes_water_prop.kT, 1e-14, 0.0017, 0.0055, &nl, &nv, &mu, 1e-5);
printf("saturated water density is %g\n", nl);
printf("1 atm water density ? is %g\n", hughes_water_prop.liquid_density);
if (fabs(nl/hughes_water_prop.liquid_density - 1) > 0.1) {
printf("FAIL: error in saturated water density is too big! %g\n",
nl/hughes_water_prop.liquid_density - 1);
retval++;
}
printf("predicted saturated vapor density: %g\n", nv);
printf("actual vapor density: %g\n", hughes_water_prop.vapor_density);
//double mu = f.derive(-hughes_water_prop.kT*log(nl))*hughes_water_prop.kT/nl; // convert from derivative w.r.t. V
//o = fopen("saft-fluid-saturated.dat", "w");
//equation_of_state(o, f + ChemicalPotential(mu)(n), hughes_water_prop.kT, nmin, 1.1*nl);
//fclose(o);
double pv = pressure(f, hughes_water_prop.kT, nv);
printf("vapor pressure is %g\n", pv);
if (fabs(pv/hughes_water_prop.kT/nv - 1) > 1e-3) {
printf("FAIL: error in vapor pressure, steam isn't ideal gas? %g\n",
pv/hughes_water_prop.kT/nv - 1);
retval++;
}
}
{
o = fopen("room-temperature.dat", "w");
Functional f = OfEffectivePotential(SaftFluid2(hughes_water_prop.lengthscale,
hughes_water_prop.epsilonAB, hughes_water_prop.kappaAB,
hughes_water_prop.epsilon_dispersion,
hughes_water_prop.lambda_dispersion,
hughes_water_prop.length_scaling, 0));
double mufoo = find_chemical_potential(f, hughes_water_prop.kT,
hughes_water_prop.liquid_density);
f = OfEffectivePotential(SaftFluid2(hughes_water_prop.lengthscale,
hughes_water_prop.epsilonAB, hughes_water_prop.kappaAB,
hughes_water_prop.epsilon_dispersion,
hughes_water_prop.lambda_dispersion,
hughes_water_prop.length_scaling, mufoo));
double nl, nv, mu;
saturated_liquid_vapor(f, hughes_water_prop.kT, 1e-14, 0.0017, 0.0055, &nl, &nv, &mu, 1e-5);
for (double dens=0.1*nv; dens<=1.2*nl; dens *= 1.01) {
double V = -hughes_water_prop.kT*log(dens);
double Vl = -hughes_water_prop.kT*log(nl);
fprintf(o, "%g\t%g\t%g\n",
dens, f(hughes_water_prop.kT, V), f(hughes_water_prop.kT, Vl) - (dens-nl)*mu);
}
fclose(o);
printf("Finished plotting room-temperature.dat...\n");
}
}
{
FILE *o = fopen("hard-sphere-fluid.dat", "w");
Functional f = HardSpheresWBnotensor(hughes_water_prop.lengthscale)(n) + IdealGasOfVeff();
double mu = f.derive(hughes_water_prop.kT, Veff)*hughes_water_prop.kT/hughes_water_prop.liquid_density; // convert from derivative w.r.t. V
equation_of_state(o, f + ChemicalPotential(mu)(n), hughes_water_prop.kT, nmin, nmax);
fclose(o);
}
if (retval == 0) {
printf("\n%s passes!\n", argv[0]);
} else {
printf("\n%s fails %d tests!\n", argv[0], retval);
return retval;
}
}
