Turbotutorials

This documentation contains various tutorials for TurboRVB, TurboGenius, and TurboWorkflows. If you have any question and request, please contact Kosuke Nakano [kousuke_1123@icloud.com].

• Installation of packages
  • TurboRVB installation
  • TurboGenius installation
• TurboRVB user manuals
  • TurboRVB in a nutshell
  • Wavefunction
    • Wavefunction file format (fort.10)
    • Generate a Wavefunction file (makefort10.x)
  • Initializations of Wavefunctions
    • External quantum chemistry and DFT codes (Gaussian, GAMESS, and pySCF)
    • Built-in DFT code (prep.x)
  • Wavefunction conversions
    • Converting a WF to AGP (convertfort10.x)
    • Converting a WF to AGPn/SD (convertfort10mol.x)
  • Quantum Monte Carlo calculations
    • Quantum Monte Carlo kernel (turborvb.x)
    • How to get energy and forces after a VMC or LRDMC run (forcevmc.sh, forcefn.sh)
    • Extrapolation of LRDMC energies with respect to the lattice space (funvsa.x)
    • How to average variational parameters after a VMCopt or LRDMCopt run (readalles.x)
• TurboRVB tutorials
  • 01_01Hydrogen_dimer
    • 00 Introduction
    • 01 Preparing a JDFT trial wavefunction
    • 02 Jastrow factor optimization (WF=JDFT)
    • 03 VMC (WF=JDFT)
    • 04 LRDMC (WF=JDFT)
    • 05 Convert JDFT WF to JsAGPs one
    • 06 Conversion check
    • 07 Optimization (WF=JsAGPs)
    • 08 VMC (WF=JsAGPs)
    • 09 LRDMC (WF=JsAGPs)
    • 10 Summary
  • 01_02Hydrogen_dimer
    • 00 Introduction
    • 01 Convert JDFT WF to JAGP one with hybrid basis set
    • 02 Conversion check
    • 03 Summary
  • 02_01Lithium_dimer
    • 00 Introduction
    • 01 Li₂ dimer and Li atom - JDFT ansatz
    • 02 Li₂ dimer and Li atom - JSD ansatz
    • 03 Li₂ dimer and Li atom - JsAGPs ansatz
    • 04 Li₂ dimer and Li atom - JAGPu ansatz
    • 05 Li₂ dimer and Li atom - JAGP (JPf) ansatz
  • 98 Wavefuntion optimization
    • 00 What the VMC optimization does?
    • 01 Optimization method
    • 02 important hyperparameters
    • 03 Order of optimizing variational parameters
    • 04 Criterium of optimization convergence
    • 05 Hyperparameters in the optimization methods
• Turbo-Genius tutorials
  • Starting from a built-in DFT calculation
    • 01Hydrogen_dimer
    • 02Carbon_dimer
    • 03Hydrogen_chain
    • 04Diamond with k twist (pi,pi,pi)
    • 05Diamond with k twist average
    • 06h-BN with finite-size extrapolation
  • Starting from a PySCF calculation
    • 01NH₃
    • 02SiO₂ at k = Gamma
    • 04NaCl with finite-size extrapolation
• TurboWorkflows tutorials
  • 01_CO-dimer
  • 02_pyscf-HF_turbo-VMC_molecules
  • 03_pyscf-HF_turbo-VMC_crystals_at_gamma
  • 04_pyscf-HF_turbo-VMC_crystals_at_complex