GitHub - mortele/VMC: Variational Monte Carlo solver for atoms and diatomic molecules written from scratch in C++. It is possible to use the output HF basis from github.com/mortele/Hartree-Fock as the Slater determinant and let the VMC scheme optimize only the Jastrow factor.

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Variational Monte Carlo solver for atoms and diatomic molecules written from scratch in C++. It is possible to use the output HF basis from github.com/mortele/Hartree-Fock as the Slater determinant and let the VMC scheme optimize only the Jastrow factor.