rmc_dft
  • Tutorials
    • RMC Execution Tutorial
      • 1. Overview
      • 2. Required Files
      • 3. rmc_init.py
      • 4. rmc_dat.init()
      • 5. Execution
      • 6. Log Directories
      • 7. Ctrl+C
      • 8. CONTINUE_NUMBERED_INIT
      • 9. Typical Parameters to Edit
    • VASP Execution Tutorial
      • 1. Overview
      • 2. Required Files
      • 3. rmc_vasp_init.py
        • KPOINTS
        • POTCAR
        • INCAR
      • 4. VaspIncar.init()
      • 5. Execution
      • 6. Postprocessing
      • 7. Log Directories
      • 8. CONTINUE_NUMBERED_INIT
      • 9. General Editing Guidelines
    • RMC-DFT Execution Tutorial
      • 1. Basic Operation
      • 2. Shared Sequence Numbers
      • 3. Normal Start
      • 4. Restart
      • 5. Standard Initialization Files
      • 6. Numbered Initialization Files
      • 7. Continuing a Numbered Initialization File
        • False
        • True
      • 8. Initialization Files Are Reloaded Dynamically
      • 9. RMC and VASP Initialization
      • 10. Transferring Structures from RMC to VASP
      • 11. Transferring Structures from VASP to RMC
      • 12. Choosing the Appropriate Initialization Files
    • RMC-DFT Manual Sequence Execution Tutorial
      • 1. Purpose of a Sequence
      • 2. Files Used
      • 3. manual_sequence
      • 4. Matching Sequence Numbers
      • 5. Running RMC Multiple Times in Succession
      • 6. Inserting VASP at an Arbitrary Point
      • 7. Initialization Files Are Read Immediately Before Execution
      • 8. continue_rmc_dft
        • False: Execute Only the Sequence
        • True: Switch to Standard RMC-DFT After the Sequence
      • 9. CONTINUE_NUMBERED_INIT and Sequences
      • 10. Dynamic Changes During a Sequence
      • 11. Example: Gradual RMC Convergence Followed by DFT
      • 12. Example: Return to Standard RMC-DFT After a Sequence
      • 13. Choosing Between the Standard Script and a Manual Sequence
    • pypackmol (in RMC_DFT)
      • Official Packmol website
      • Linux
      • macOS
      • Official Packmol module
      • Input file (packmol.inp)
      • rmc_dft.packmol.packmol.Packmol
      • rmc_dft.packmol.PackmolInp
    • TOP/ITP and FNC in RMC_POT
    • 1. RmcPotDatTop
      • 1.1 Supported TOP sections
      • 1.2 Reading and writing files
      • 1.3 Automatic saving
      • 1.4 Low-level line and section operations
      • 1.5 Includes and conditional directives
    • 2. Molecular types and atoms in TOP
      • 2.1 [ moleculetype ]
      • 2.2 [ atoms ]
        • Example index mapping for SnI4
      • 2.3 Virtual atoms
    • 3. Interactions in TOP
      • 3.1 [ pairs ]
      • 3.2 [ bonds ]
      • 3.3 [ angles ]
      • 3.4 Periodic dihedrals
      • 3.5 Harmonic dihedrals
      • 3.6 Ryckaert–Bellemans dihedral
      • 3.7 Explicit exclusions
    • 4. Virtual sites
      • 4.1 Virtual sites defined by two atoms
      • 4.2 Virtual sites defined by three atoms
      • 4.3 Virtual sites defined by four atoms
    • 5. [ system ] and [ molecules ]
    • 6. High-level TOP generation methods
      • 6.1 add_molecule_template()
        • first_instance_indices and second_instance_indices
        • Entries that can be added together
      • 6.2 validate_rmc_index_progression()
      • 6.3 add_explicit_network_molecule()
    • 7. TOP validation
    • 8. RmcPotDatFnc
      • 8.1 Information stored in FNC
      • 8.2 Initialization
      • 8.3 File operations
    • 9. FNC distance-constraint types
      • 9.1 Setting one type at a time
      • 9.2 Setting multiple types at once
    • 10. Operations on FNC atom pairs
      • 10.1 Adding one reciprocal pair
      • 10.2 Adding multiple pairs at once
      • 10.3 Adding a one-way neighbour entry
      • 10.4 Replacing the neighbour list of one atom
      • 10.5 Removing a pair
      • 10.6 Removing all pairs for one atom
    • 11. Expanding FNC templates
      • 11.1 Expanding one instance
      • 11.2 Expanding multiple instances
    • 12. Complete-graph FNC constraints
    • 13. FNC validation and retrieval
      • 13.1 validate()
      • 13.2 Retrieving the pair list
    • 14. Basic procedure for creating an FNC file
    • 15. Choosing between TOP and FNC
    • 16. Implementation notes
      • TOP
      • FNC
  • rmc_dft
    • rmc_dft package
      • Subpackages
        • rmc_dft.rmc_pot package
        • rmc_dft.runners package
        • rmc_dft.util package
        • rmc_dft.vasp package
      • Submodules
      • rmc_dft.config module
      • rmc_dft.install module
      • rmc_dft.rmc_dft module
      • rmc_dft.rmc_pot_dat_top module
      • rmc_dft.util module
rmc_dft
  • rmc_dft
  • rmc_dft package
  • View page source

rmc_dft package

Subpackages

  • rmc_dft.rmc_pot package
    • Subpackages
      • rmc_dft.rmc_pot.util package
  • rmc_dft.runners package
    • Submodules
    • rmc_dft.runners.rmc_vasp_script module
    • rmc_dft.runners.rmc_vasp_script_sequence module
  • rmc_dft.util package
    • Submodules
    • rmc_dft.util.check_restart_rmc_vasp module
    • rmc_dft.util.check_restart_rmc_vasp_ module
    • rmc_dft.util.check_rmc_and_vasp module
    • rmc_dft.util.find_next_log_index module
    • rmc_dft.util.logs_exist module
  • rmc_dft.vasp package
    • Subpackages
      • rmc_dft.vasp.util package

Submodules

rmc_dft.config module

rmc_dft.install module

rmc_dft.rmc_dft module

rmc_dft.rmc_pot_dat_top module

rmc_dft.util module

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