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    16 repositories

    • qmcpack

      Public
      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
      c-plus-plushigh-performance-computingquantum-chemistryquantum-monte-carloelectronic-structurehpcgpumpicuda
      C++
      •
      Other
      •139•297•407•17•Updated Nov 11, 2024Nov 11, 2024

    • surrogate_hessian_relax

      Public
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •2•5•0•0•Updated Oct 16, 2024Oct 16, 2024

    • miniqmc

      Public
      QMCPACK miniapp: a simplified real space QMC code for algorithm development, performance portability testing, and computer science experiments
      C++
      •
      Other
      •35•27•22•3•Updated Jul 24, 2024Jul 24, 2024

    • pw2qmcpack

      Public
      pw2qmcpack converter
      Fortran
      •5•3•0•0•Updated Jul 22, 2024Jul 22, 2024

    • pseudopotentiallibrary

      Public
      Repository for PseudopotentialLibrary.org website and database
      quantum-chemistryquantum-monte-carloelectronic-structure
      PHP
      •15•14•21•1•Updated Jul 3, 2024Jul 3, 2024

    • qmc_algorithms

      Public
      Scripts and supporting material to validate QMC codes
      Jupyter Notebook
      •
      MIT License
      •5•4•0•0•Updated Apr 17, 2024Apr 17, 2024

    • qmcpack_workshop_2023

      Public
      QMCPACK Users Workshop 2023
      Python
      •2•6•0•0•Updated Mar 10, 2024Mar 10, 2024

    • random_base

      Public
      test performance of random number generator virtual base class
      C++
      •0•0•0•0•Updated Jun 30, 2023Jun 30, 2023

    • Pseudopotential-Status

      Public
      working notes on pseudopotential development
      TeX
      •1•0•0•0•Updated Aug 31, 2022Aug 31, 2022

    • scfrecipes

      Public
      Challenging inputs and recipes for self-consistent field codes
      Roff
      •1•4•5•0•Updated Feb 3, 2022Feb 3, 2022

    • qmc_workshop_2021

      Public
      Files for QMC Workshop 2021
      Python
      •12•54•0•0•Updated Dec 5, 2021Dec 5, 2021

    • molden2qmc

      Public
      molden to Casino input converter
      Python
      •7•0•0•0•Updated Aug 26, 2020Aug 26, 2020

    • nexus_training

      Public
      Collection of training material for Nexus development and use
      Python
      •3•2•0•0•Updated Aug 16, 2019Aug 16, 2019

    • cxx_prototype

      Public
      For prototyping C++ use in QMCPACK
      C++
      •0•0•0•0•Updated May 25, 2019May 25, 2019

    • qmcpack_workshop_2019

      Public
      QMCPACK Users Workshop 2019
      Python
      •6•13•0•0•Updated May 24, 2019May 24, 2019

    • miniAFQMC

      Public
      A simplified auxiliary field QMC code for algorithm development, performance portability testing, and computer science experiments
      C++
      •
      Other
      •5•1•6•1•Updated Jan 3, 2019Jan 3, 2019