Turbo-Genius tutorials

Here are examples of various calculations with TurboRVB via Turbo-Genius.

• Starting from a built-in DFT calculation
  • 01Hydrogen_dimer
    • 00 Important introduction for TurboGenius
    • 01 Preparing a JDFT trial wavefunction
    • 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
    • 02 C₂ dimer and C atom - JsAGPs ansatz
    • 03 C₂ dimer and C atom - JAGPu ansatz
    • 04 C₂ dimer and C atom - JAGP (JPf) ansatz
  • 03Hydrogen_chain
    • 00 Introduction
    • 01 Hydrogen-chain - JDFT ansatz
    • 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
• Starting from a PySCF calculation
  • 01NH₃
    • 00 Introduction
    • 01 PySCF calculation and its conversion to a TREXIO file
    • 02 From TREXIO file to TurboRVB WF
    • 03 JDFT ansatz - Jastrow optimization
    • 04 JDFT ansatz - VMC
    • 05 JDFT ansatz - LRDMC
  • 02SiO₂ at k = Gamma
    • 00 Introduction
    • 01 PySCF calculation and its conversion to a TREXIO file
    • 02 From TREXIO file to TurboRVB WF
    • 03 JDFT ansatz - Jastrow optimization
    • 04 JDFT ansatz - VMC
  • 04NaCl with finite-size extrapolation
    • 00 Introduction
    • 01 From TREXIO file to TurboRVB WF
    • 02 JDFT ansatz - Jastrow optimization
    • 03 JDFT ansatz - VMC
    • 04 Summary