int main(int, char **argv) {
int retval = 0;
const int Nx = 20;
const double R = 1.0, a = 2.0, kT = 1, nval = 0.1;
const double energy = 2.72225468848892;
printf("about to create input\n");
WhiteBear wb(Nx, Nx, Nx);
wb.R() = R;
wb.a1() = a;
wb.a2() = a;
wb.a3() = a;
wb.kT() = kT;
wb.n() = nval;
retval += check_functional_value("WhiteBear", wb, energy, 2e-11);
printf("n0 = %g\n", wb.get_n0()[0]);
printf("n1 = %g\n", wb.get_n1()[0]);
printf("n2 = %g\n", wb.get_n2()[0]);
printf("n3 = %g\n", wb.get_n3()[0]);
for (int i=0;i<Nx*Nx*Nx/2;i++) wb.n()[i] = 0.1*nval;
//FIXME: the following test OUGHT to pass, but currently fails. :(
//retval += wb.run_finite_difference_test("WhiteBear");
HomogeneousWhiteBear hwb;
hwb.R() = R;
hwb.kT() = kT;
hwb.n() = nval;
retval += check_functional_value("HomogeneousWhiteBear", hwb, energy/uipow(a,3), 2e-11);
printf("n0 = %g\n", hwb.get_n0());
printf("n1 = %g\n", hwb.get_n1());
printf("n2 = %g\n", hwb.get_n2());
printf("n3 = %g\n", hwb.get_n3());
if (retval == 0) {
printf("\n%s passes!\n", argv[0]);
} else {
printf("\n%s fails %d tests!\n", argv[0], retval);
return retval;
}
}
int main(int, char **argv) {
int retval = 0;
WhiteBear wb(1);
const int Nx = 100;
const double R = 1.0, a = 5.0, kT = 1, nval = 0.1;
const double energy = 42.53522950699669281;
Vector inp = wb.createInput(Nx, Nx, Nx, R, a, a, a, Vector(Nx*Nx*Nx), kT);
wb.get_x(inp) = wb.get_x(inp)*0 + nval;
retval += check_functional_value("WhiteBear", wb, inp, energy);
if (retval == 0) {
printf("\n%s passes!\n", argv[0]);
} else {
printf("\n%s fails %d tests!\n", argv[0], retval);
return retval;
}
}
int main(int, char **argv) {
int retval = 0;
const int Nx = 100;
const double a = 10.0, kT = new_water_prop.kT, nval = 1.1*new_water_prop.liquid_density;
const double energy_density = -9.350583155126999e-05; // from older code
printf("about to create input\n");
WaterSaft ws(Nx, Nx, Nx);
// double lengthscale, liquid_density, critical_density, vapor_density, kT;
// double epsilon_dispersion, lambda_dispersion, length_scaling, epsilonAB, kappaAB;
ws.R() = new_water_prop.lengthscale;
ws.epsilon_association() = new_water_prop.epsilonAB;
ws.epsilon_dispersion() = new_water_prop.epsilon_dispersion;
ws.kappa_association() = new_water_prop.kappaAB;
ws.lambda_dispersion() = new_water_prop.lambda_dispersion;
ws.length_scaling() = new_water_prop.length_scaling;
ws.a1() = a;
ws.a2() = a;
ws.a3() = a;
ws.kT() = kT;
ws.n() = nval;
retval += check_functional_value("WaterSaft", ws, energy_density*a*a*a, 1e-11);
WaterSaftByHand wsbh(Nx, Nx, Nx);
// double lengthscale, liquid_density, critical_density, vapor_density, kT;
// double epsilon_dispersion, lambda_dispersion, length_scaling, epsilonAB, kappaAB;
wsbh.R() = new_water_prop.lengthscale;
wsbh.epsilon_association() = new_water_prop.epsilonAB;
wsbh.epsilon_dispersion() = new_water_prop.epsilon_dispersion;
wsbh.kappa_association() = new_water_prop.kappaAB;
wsbh.lambda_dispersion() = new_water_prop.lambda_dispersion;
wsbh.length_scaling() = new_water_prop.length_scaling;
wsbh.a1() = a;
wsbh.a2() = a;
wsbh.a3() = a;
wsbh.kT() = kT;
wsbh.n() = nval;
retval += check_functional_value("WaterSaftByHand", wsbh, energy_density*a*a*a, 1e-11);
HomogeneousWaterSaft hws;
hws.R() = new_water_prop.lengthscale;
hws.epsilon_association() = new_water_prop.epsilonAB;
hws.epsilon_dispersion() = new_water_prop.epsilon_dispersion;
hws.kappa_association() = new_water_prop.kappaAB;
hws.lambda_dispersion() = new_water_prop.lambda_dispersion;
hws.kT() = kT;
hws.n() = nval;
retval += check_functional_value("HomogeneousWaterSaft", hws, energy_density);
HomogeneousWaterSaftByHand hwsbh;
hwsbh.R() = new_water_prop.lengthscale;
hwsbh.epsilon_association() = new_water_prop.epsilonAB;
hwsbh.epsilon_dispersion() = new_water_prop.epsilon_dispersion;
hwsbh.kappa_association() = new_water_prop.kappaAB;
hwsbh.lambda_dispersion() = new_water_prop.lambda_dispersion;
hwsbh.kT() = kT;
hwsbh.n() = nval;
retval += check_functional_value("HomogeneousWaterSaftByHand", hwsbh, energy_density);
if (retval == 0) {
printf("\n%s passes!\n", argv[0]);
} else {
printf("\n%s fails %d tests!\n", argv[0], retval);
return retval;
}
}
