int main(int, char **argv) {
const double myT = hughes_water_prop.kT; // room temperature in Hartree
const double R = 2.7;
Functional x(Identity());
Grid n(gd);
n = 0.001*VectorXd::Ones(gd.NxNyNz) + 0.001*(-10*r2(gd)).cwise().exp();
compare_functionals(NiceSum(), x + kT(), myT, n, 4e-13);
compare_functionals(NiceQuad(), sqr(x + kT()) - x + 2*kT(), myT, n, 3e-12);
compare_functionals(NiceSqrt(), sqrt(x) , myT, n, 1e-12);
compare_functionals(NiceSqrtandMore(), sqrt(x) - x + 2*kT(), myT, n, 1e-12);
compare_functionals(NiceLog(), log(x), myT, n, 7e-14);
compare_functionals(NiceLogandSqr(), log(x) + sqr(x), myT, n, 6e-13);
compare_functionals(NiceLogandSqrandInverse(), log(x) + (sqr(x)-Pow(3)) + Functional(1)/x, myT, n, 3e-10);
compare_functionals(NiceLogOneMinusX(), log(1-x), myT, n, 1e-12);
compare_functionals(NiceNbar(R), StepConvolve(R), myT, n, 3e-13);
compare_functionals(NiceLogOneMinusNbar(R), log(1 - StepConvolve(R)), myT, n, 3e-13);
Functional n2 = ShellConvolve(R);
Functional n3 = StepConvolve(R);
compare_functionals(NiceN2(R), n2, myT, n, 1e-14);
const double four_pi_r2 = 4*M_PI*R*R;
Functional one_minus_n3 = 1 - n3;
Functional phi1 = (-1/four_pi_r2)*n2*log(one_minus_n3);
compare_functionals(NicePhi1(R), phi1, myT, n, 1e-6);
const double four_pi_r = 4*M_PI*R;
Functional n2x = xShellConvolve(R);
Functional n2y = yShellConvolve(R);
Functional n2z = zShellConvolve(R);
Functional phi2 = (sqr(n2) - sqr(n2x) - sqr(n2y) - sqr(n2z))/(four_pi_r*one_minus_n3);
compare_functionals(NiceN2xsqr(R), sqr(n2x), myT, n, 3e-14);
compare_functionals(NicePhi2(R), phi2, myT, n, 1e-13);
Functional phi3 = (n3 + sqr(one_minus_n3)*log(one_minus_n3))/(36*M_PI*sqr(n3)*sqr(one_minus_n3))
*n2*(sqr(n2) - 3*(sqr(n2x) + sqr(n2y) + sqr(n2z)));
compare_functionals(NicePhi3(R), phi3, myT, n, 1e-13, 0.001, 1e-14);
compare_functionals(TensorWhiteBear(R), HardSpheresWB(R), myT, n, 1e-13, 0.0001, 1e-13);
compare_functionals(gSigmaA_by_hand(R), gSigmaA_automagic(R), myT, n, 1e-13, 0.0001, 1e-13);
if (errors == 0) printf("\n%s passes!\n", argv[0]);
else printf("\n%s fails %d tests!\n", argv[0], errors);
return errors;
}
int main(int, char **argv) {
const double myT = water_prop.kT; // room temperature in Hartree
const double R = 2.7;
Functional x(Identity());
Grid n(gd);
n = 0.001*VectorXd::Ones(gd.NxNyNz) + 0.001*(-10*r2(gd)).cwise().exp();
compare_functionals(Sum(), x + kT, myT, n, 2e-13);
compare_functionals(Quadratic(), sqr(x + kT) - x + 2*kT, myT, n, 2e-12);
compare_functionals(Sqrt(), sqrt(x), myT, n, 1e-12);
compare_functionals(SqrtAndMore(), sqrt(x) - x + 2*kT, myT, n, 1e-12);
compare_functionals(Log(), log(x), myT, n, 3e-14);
compare_functionals(LogAndSqr(), log(x) + sqr(x), myT, n, 3e-14);
compare_functionals(LogAndSqrAndInverse(), log(x) + (sqr(x)-Pow(3)) + Functional(1)/x, myT, n, 3e-10);
compare_functionals(LogOneMinusX(), log(1-x), myT, n, 1e-12);
compare_functionals(LogOneMinusNbar(R), log(1-StepConvolve(R)), myT, n, 1e-13);
compare_functionals(SquareXshell(R), sqr(xShellConvolve(R)), myT, n);
Functional n2 = ShellConvolve(R);
Functional n3 = StepConvolve(R);
compare_functionals(n2_and_n3(R), sqr(n2) + sqr(n3), myT, n, 1e-14);
const double four_pi_r2 = 4*M_PI*R*R;
Functional one_minus_n3 = 1 - n3;
Functional phi1 = (-1/four_pi_r2)*n2*log(one_minus_n3);
compare_functionals(Phi1(R), phi1, myT, n, 1e-13);
const double four_pi_r = 4*M_PI*R;
Functional n2x = xShellConvolve(R);
Functional n2y = yShellConvolve(R);
Functional n2z = zShellConvolve(R);
Functional phi2 = (sqr(n2) - sqr(n2x) - sqr(n2y) - sqr(n2z))/(four_pi_r*one_minus_n3);
compare_functionals(Phi2(R), phi2, myT, n, 1e-14);
Functional phi3rf = n2*(sqr(n2) - 3*(sqr(n2x) + sqr(n2y) + sqr(n2z)))/(24*M_PI*sqr(one_minus_n3));
compare_functionals(Phi3rf(R), phi3rf, myT, n, 1e-13);
compare_functionals(AlmostRF(R), myT*(phi1 + phi2 + phi3rf), myT, n, 2e-14);
Functional veff = EffectivePotentialToDensity();
compare_functionals(SquareVeff(R), sqr(veff), myT, Grid(gd, -myT*n.cwise().log()), 1e-12);
compare_functionals(AlmostRFnokT(R), phi1 + phi2 + phi3rf, myT, n, 3e-14);
compare_functionals(AlmostRF(R),
(myT*phi1).set_name("phi1") + (myT*phi2).set_name("phi2") + (myT*phi3rf).set_name("phi3"),
myT, n, 4e-14);
compare_functionals(Phi1Veff(R), phi1(veff), myT, Grid(gd, -myT*n.cwise().log()), 1e-13);
compare_functionals(Phi2Veff(R), phi2(veff), myT, Grid(gd, -myT*n.cwise().log()), 1e-14);
compare_functionals(Phi3rfVeff(R), phi3rf(veff), myT, Grid(gd, -myT*n.cwise().log()), 1e-13);
compare_functionals(IdealGasFast(), IdealGasOfVeff, myT, Grid(gd, -myT*n.cwise().log()),
1e-12);
double mu = -1;
compare_functionals(Phi1plus(R, mu),
phi1(veff) + IdealGasOfVeff + ChemicalPotential(mu)(veff),
myT, Grid(gd, -myT*n.cwise().log()), 1e-12);
if (errors == 0) printf("\n%s passes!\n", argv[0]);
else printf("\n%s fails %d tests!\n", argv[0], errors);
return errors;
}
