A program implementing the Hartree–Fock/self-consistent field method
Description is available here: http://compphys.go.ro/the-hartree-fock-program/
Some Hartree-Fock theory here: http://compphys.go.ro/the-hartree-fock-method/
Some things more general (Schrödinger equation, Born-Oppenheimer approximation, variational principle), here: http://compphys.go.ro/how-to-solve-a-quantum-many-body-problem/
Here are some things about usage:
Using the classes should be easy. Here is how to grab some atoms from the 'basis':
Systems::AtomWithShells H1, H2, O, N, C, He, Li, Ne, Ar;
for (auto &atom : basis.atoms)
{
if (atom.Z == 1) H1 = H2 = atom;
else if (atom.Z == 2) He = atom;
else if (atom.Z == 3) Li = atom;
else if (atom.Z == 8) O = atom;
else if (atom.Z == 6) C = atom;
else if (atom.Z == 7) N = atom;
else if (atom.Z == 10) Ne = atom;
else if (atom.Z == 18) Ar = atom;
}Here is how to set the H2O molecule with the coordinates from the 'Mathematica Journal' (referenced in the code):
H1.position.X = H2.position.X = O.position.X = 0;
H1.position.Y = 1.43233673;
H1.position.Z = -0.96104039;
H2.position.Y = -1.43233673;
H2.position.Z = -0.96104039;
O.position.Y = 0;
O.position.Z = 0.24026010;
Systems::Molecule H2O;
H2O.atoms.push_back(H1);
H2O.atoms.push_back(H2);
H2O.atoms.push_back(O);
H2O.Init();And here is how you calculate:
HartreeFock::RestrictedHartreeFock HartreeFockAlgorithm;
HartreeFockAlgorithm.alpha = 0.5;
HartreeFockAlgorithm.initGuess = 0;
HartreeFockAlgorithm.Init(&H2O);
double result = HartreeFockAlgorithm.Calculate();You can do computation for a single atom, too, for now by putting it into a dummy molecule with a single atom in it. For example for He:
Systems::Molecule Heatom;
Heatom.atoms.push_back(He);
Heatom.Init();
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