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MolSSI Driver Interface

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  • Getting Started
  • User Guide
  • API Documentation
  • Developer Guide
  • MolSSI
  • GitHub
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Section Navigation

  • MDI Standard
    • Simulation Control and Node Management
      • @
      • @COORDS
      • @DEFAULT
      • @FORCES
      • @INIT_MC
      • @INIT_MD
      • @INIT_OPTG
      • @PRE-FORCES
      • EXIT
    • Data Exchange
      • CDENSITY
      • CELL
      • CELL_DISPL
      • CHARGES
      • CLATTICE
      • COORDS
      • CPOTENTIAL
      • DENSITY
      • DIMENSIONS
      • ELECT_MULT
      • ELEMENTS
      • ENERGY
      • FORCES
      • KE
      • KE_ELEC
      • KE_NUC
      • LABELS
      • LATTICE
      • LATTICE_FORCES
      • MASSES
      • MONKHORST-PACK_NPOINTS
      • MONKHORST-PACK_SHIFT
      • NATOMS
      • NDENSITY
      • NLATTICE
      • NPOTENTIAL
      • PE
      • PE_ELEC
      • PE_NUC
      • POTENTIAL
      • SPIN_POLARIZATION
      • STRESS
      • TOTCHARGE
      • VELOCITES
    • Information
      • NAME
      • VERSION
    • MDI Standard by Tag
      • DFT (3)
        • MONKHORST-PACK_NPOINTS
        • MONKHORST-PACK_SHIFT
        • SPIN_POLARIZATION
      • Gas Phase Quantum Mechanics (2)
        • CLATTICE
        • NLATTICE
      • Molecular Dynamics (1)
        • @INIT_MD
      • Monte Carlo (1)
        • @INIT_MC
      • Plane Wave DFT (3)
        • MONKHORST-PACK_NPOINTS
        • MONKHORST-PACK_SHIFT
        • SPIN_POLARIZATION
      • Quantum Mechanics (9)
        • CDENSITY
        • CLATTICE
        • DENSITY
        • ELECT_MULT
        • MONKHORST-PACK_NPOINTS
        • MONKHORST-PACK_SHIFT
        • NLATTICE
        • NPOTENTIAL
        • SPIN_POLARIZATION
  • C++ API
  • API Documentation

API Documentation#

API Docs

  • MDI Standard
  • C++ API

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