AMMLConstraint

• Geometric constraints

  • FixAtoms
  • FixedLine
  • FixedPlane
  • FixBondLength
  • FixBondLengths
  • FixLinearTriatomic
  • FixedMode
  • FixCenterOfMass
  • Hookean
  • FixInternals
  • UnitCellFilter
  • StrainFilter
  • ExpCellFilter
  • ...

• Symmetry constraints

  • FixSymmetry

• Spin constraints

  • total spin
  • atomic magnetic moments (magmoms)

• Charge constraints

  • total charge
  • atomic charges