Turbotutorials
Updated on 09/06/2024
  • Installation of packages
  • TurboRVB user manuals
  • TurboRVB tutorials
  • Turbo-Genius tutorials
    • Starting from a built-in DFT calculation
    • Starting from a PySCF calculation
      • 01NH3
      • 02SiO2 at k = Gamma
      • 04NaCl with finite-size extrapolation
  • TurboWorkflows tutorials
Turbotutorials
  • Turbo-Genius tutorials
  • Starting from a PySCF calculation
  • View page source

Starting from a PySCF calculationΒΆ

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Here are examples of various calculations with TurboRVB via Turbo-Genius, starting from PySCF.

  • 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
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