Starting from a built-in DFT calculation

Here are examples of various calculations with TurboRVB via Turbo-Genius, starting from the built-in DFT code, prep.

• 01Hydrogen_dimer
  • 00 Important introduction for TurboGenius
  • 01 Preparing a JDFT trial wavefunction
    • 01-01 Preparing a makefort10.input file
    • 01-02 Generating a JAGPs template
    • 01-03 Adding molecular orbitals to the JAGPs template
    • 01-04 Run DFT
  • 02 Jastrow factor optimization (WF=JDFT)
  • 03 VMC (WF=JDFT)
  • 04 LRDMC (WF=JDFT)
  • 05 LRDMC (WF=JDFT) Extrapolation.
  • 06 Convert JDFT WF to JAGP one
  • 07 Conversion check
  • 08 Nodal surface optimization (WF=JsAGPs)
  • 09 VMC (WF=JsAGPs)
  • 10 LRDMC (WF=JsAGPs)
  • 11 Summary
  • 12 Preparing a JAGP wavefuction of the H dimer with a shorter bond distance
  • 13 Nodal surface optimization (WF=JsAGPs)
  • 14 VMC before structural optimization
  • 15 Structural optimization
  • 16 VMC after structural optimization
• 02Carbon_dimer
  • 00 Introduction
  • 01 C₂ dimer and C atom - JDFT ansatz
    • 01-01 Preparing a trial wave function
    • 01-02 Generating a JAGPs template
    • 01-03 Generating a Pseudo potential file
    • 01-04 Adding molecular orbitals to the JAGPs template
    • 01-05 Run DFT
    • 01-06 Jastrow factor optimization (WF=JDFT)
    • 01-07 VMC (WF=JDFT)
    • 01-08 LRDMC (WF=JDFT)
  • 02 C₂ dimer and C atom - JsAGPs ansatz
    • 02-01 Conversion of WF (WF=JsAGPs)
    • 02-02 VMC-optimization (WF=JsAGPs)
    • 02-03 VMC (WF=JsAGPs)
    • 02-04 LRDMC (WF=JsAGPs)
  • 03 C₂ dimer and C atom - JAGPu ansatz
    • 03-01 prepration of a wave function
    • 03-02 Generate a trial wave function using DFT with a magnetic moment (C₂ dimer:).
    • 03-03 Check local magnetic moments (C₂ dimer)
    • 03-04 Convert JDFT WF to JAGPu one
    • 03-05 Optimization (WF=JAGPu)
    • 03-06 VMC and LRDMC
  • 04 C₂ dimer and C atom - JAGP (JPf) ansatz
    • 04-01 (spin-singlet case) C₂ dimer: Convert JAGPu WF to JAGP one
    • 04-02 (spin-triplet case) C atom: Convert JAGPu WF to JAGP one
    • 04-03 VMC-opt, VMC and LRDMC
• 03Hydrogen_chain
  • 00 Introduction
  • 01 Hydrogen-chain - JDFT ansatz
    • 01-01 Preparing a wave function
    • 01-02 Run DFT
  • 02 JDFT ansatz - Jastrow optimization
  • 03 JDFT ansatz - VMC
  • 04 JDFT ansatz - LRDMC
• 04Diamond with k twist (pi,pi,pi)
  • 00 Introduction
  • 01 DFT
  • 02 Jastrow optimization
  • 03 JDFT ansatz - VMC
• 05Diamond with k twist average
  • 00 Introduction
  • 01 DFT
  • 02 Jastrow optimization
  • 03 JDFT ansatz - VMC
• 06h-BN with finite-size extrapolation
  • 00 Introduction
  • 01 DFT
  • 02 Jastrow optimization
  • 03 JDFT ansatz - VMC
  • 04 Summary