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Main repository for QMCPACK, an open-source production level many-body ab initio Quantum Monte Carlo code for computing the electronic structure of atoms, molecules, and solids with full performance portable GPU support
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.