size_t TestEnergyMethod::run_test_(){
CppTester tester("Testing EnergyMethod module base type");
ModuleManager& mm=module_manager();
OptionMap om;
const auto& none=static_cast<pybind11::object>(pybind11::none());
om.add_option("MAX_DERIV",OptionType::Int,false,none,"",pybind11::cast(0));
om.add_option("FDIFF_DISPLACEMENT",OptionType::Float,false,none,"",pybind11::cast(0.005));
om.add_option("FDIFF_STENCIL_SIZE",OptionType::Int,false,none,"",pybind11::cast(3));
ModuleInfo minfo={"FakeEnergyMethod","c_module","EnergyMethod",
"./TestEnergyMethod.so","1.0","A 3*Natoms H.O.",{""},{""}, om
};
mm.load_module_from_minfo(minfo,"Test the H.O.");
auto egy_mod=create_child<EnergyMethod>("Test the H.O.");
Wavefunction wfn;
Atom H=create_atom({0.0,0.0,0.0},1),H1=create_atom({0.0,0.0,0.89},1);
AtomSetUniverse MyU;
MyU.insert(H);
MyU.insert(H1);
wfn.system=std::make_shared<const System>(System(MyU,true));
//The right answers
const std::vector<double> egy({0.39605});
std::vector<double> grad(6,0.0);grad[5]=0.89;
std::vector<double> hess(36,0.0);
hess[0]=hess[7]=hess[14]=hess[21]=hess[28]=hess[35]=1.0;
auto deriv=egy_mod->deriv(0,wfn);
tester.test_equal("Energy works",egy,deriv.second);
deriv=egy_mod->deriv(1,wfn);
tester.test_equal("Grad has right dimensions",grad.size(),deriv.second.size());
for(size_t i=0;i<grad.size();++i)
tester.test_equal("FDiff grad comp "+to_string(i),grad[i],deriv.second[i]);
deriv=egy_mod->deriv(2,wfn);
tester.test_equal("Hessian has right dimensions",hess.size(),deriv.second.size());
for(size_t i=0;i<hess.size();++i)
tester.test_equal("FDiff Hessian comp "+to_string(i),hess[i],deriv.second[i]);
tester.print_results();
return tester.nfailed();
}
