Structure of TurboRVB

Use this section to understand how the TurboRVB executables and workflow components are organized. For the detailed format of fort.10 and related wave function files, use the Reference Guide instead.

Wave Function Format

Read the file-format reference when you need the structure and meaning of the wave function input.

• Open wave function reference

• Generate a Wavefunction file

• 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)

• Wavefunction optimization