TEST_CASE("Test solver for the IEFPCM with NH3 molecule and a GePol cavity", "[solver][iefpcm][iefpcm_gepol-NH3]")
{
Molecule molec = NH3();
double area = 0.4;
double probeRadius = 0.0;
double minRadius = 100.0;
GePolCavity cavity = GePolCavity(molec, area, probeRadius, minRadius);
cavity.saveCavity("nh3.npz");
double permittivity = 78.39;
Vacuum<AD_directional, CollocationIntegrator> gfInside = Vacuum<AD_directional, CollocationIntegrator>();
UniformDielectric<AD_directional, CollocationIntegrator> gfOutside =
UniformDielectric<AD_directional, CollocationIntegrator>(permittivity);
bool symm = true;
IEFSolver solver(symm);
solver.buildSystemMatrix(cavity, gfInside, gfOutside);
double Ncharge = 7.0;
double Hcharge = 1.0;
size_t size = cavity.size();
Eigen::VectorXd fake_mep = computeMEP(molec, cavity.elements());
// The total ASC for a dielectric is -Q*(epsilon-1)/epsilon
Eigen::VectorXd fake_asc = Eigen::VectorXd::Zero(size);
fake_asc = solver.computeCharge(fake_mep);
double totalASC = - (Ncharge + 3.0 * Hcharge) * (permittivity - 1) / permittivity;
double totalFakeASC = fake_asc.sum();
CAPTURE(totalASC - totalFakeASC);
REQUIRE(totalASC == Approx(totalFakeASC).epsilon(1.0e-03));
}
*/
WHEN("the point group is C1") {
Molecule point = dummy<0>(2.929075493);
double area = 0.4;
double probeRadius = 0.0;
double minRadius = 100.0;
GePolCavity cavity(point, area, probeRadius, minRadius, "C1");
IEFSolver aniso_solver(symm);
aniso_solver.buildAnisotropicMatrix(cavity, gf_i, gf_o, op);
IEFSolver iso_solver(symm);
iso_solver.buildIsotropicMatrix(cavity, gf_i, gf_o, op);
int size = cavity.size();
Eigen::VectorXd fake_mep = computeMEP(cavity.elements(), charge);
THEN("the total apparent surface charge is") {
Eigen::VectorXd aniso_fake_asc = aniso_solver.computeCharge(fake_mep);
Eigen::VectorXd iso_fake_asc = iso_solver.computeCharge(fake_mep);
int nr_irrep = cavity.pointGroup().nrIrrep();
double totalAnisoASC = aniso_fake_asc.sum() * nr_irrep;
double totalIsoASC = iso_fake_asc.sum() * nr_irrep;
CAPTURE(totalASC);
CAPTURE(totalAnisoASC);
CAPTURE(totalASC - totalAnisoASC);
REQUIRE(totalIsoASC == Approx(totalAnisoASC));
REQUIRE(totalASC == Approx(totalAnisoASC).epsilon(1.0e-03));
}
