int main(int, char **argv) {
const double kT = 1e-3; // room temperature in Hartree, approximately
test_energy("association",
AssociationSAFT(water_prop.lengthscale,
water_prop.epsilonAB, water_prop.kappaAB,
water_prop.epsilon_dispersion,
water_prop.lambda_dispersion, water_prop.length_scaling),
kT, -4.663736884023144e-12);
const double dispersion_energy = -2.25958836428434e-12;
test_energy("dispersion",
DispersionSAFT(water_prop.lengthscale,
water_prop.epsilon_dispersion,
water_prop.lambda_dispersion, water_prop.length_scaling),
kT, dispersion_energy);
test_energy("SAFT slow",
SaftFluidSlow(water_prop.lengthscale,
water_prop.epsilonAB, water_prop.kappaAB,
water_prop.epsilon_dispersion,
water_prop.lambda_dispersion, water_prop.length_scaling, 0),
kT, -8.140496253141373e-09);
if (retval == 0) {
printf("\n%s passes!\n", argv[0]);
} else {
printf("\n%s fails %d tests!\n", argv[0], retval);
return retval;
}
}
TEST_F(BLJCutTest, Energy_Works){
test_energy();
}
