&GLOBAL
  PROJECT 2H2O_equivar_ML_checkforces
  RUN_TYPE DEBUG
&END GLOBAL

&DEBUG
  CHECK_ATOM_FORCE 2 XYZ
  DEBUG_FORCES YES
  MAX_RELATIVE_ERROR 2.0
  STOP_ON_MISMATCH YES
&END DEBUG

&FORCE_EVAL
  METHOD Quickstep
  &DFT
    BASIS_SET_FILE_NAME BASIS_MOLOPT
    POTENTIAL_FILE_NAME GTH_POTENTIALS
    &LS_SCF
      EPS_SCF 1.0E-8
      EXTRAPOLATION_ORDER 1
      MAX_SCF 25
      PURIFICATION_METHOD TRS4
      REPORT_ALL_SPARSITIES OFF
      S_PRECONDITIONER NONE
      &PAO
        MAX_PAO 0
        PARAMETERIZATION EQUIVARIANT
      &END PAO
    &END LS_SCF
    &MGRID
      CUTOFF 100
      REL_CUTOFF 40
    &END MGRID
    &QS
      LS_SCF
    &END QS
    &XC
      &XC_FUNCTIONAL PBE
      &END XC_FUNCTIONAL
    &END XC
  &END DFT
  &SUBSYS
    &CELL
      ABC 8.0 8.0 8.0
    &END CELL
    ! From 2H2O_rotations/phi_18/coords.xyz
    &COORD
      O       -2.89210201      -3.94312785       4.35000000
      H       -2.44914329      -4.51011689       3.71000000
      H       -2.47994647      -3.07859282       4.25600000
      O       -5.79767781      -3.72981531       3.63500000
      H       -6.35104168      -4.02138593       4.36500000
      H       -4.88507656      -3.83102770       3.94700000
    &END COORD
    &KIND H
      BASIS_SET DZVP-MOLOPT-GTH
      PAO_BASIS_SIZE 4
      PAO_MODEL_FILE DZVP-MOLOPT-GTH-PAO4-H.pt
      POTENTIAL GTH-PBE
    &END KIND
    &KIND O
      BASIS_SET DZVP-MOLOPT-GTH
      PAO_BASIS_SIZE 4
      PAO_MODEL_FILE DZVP-MOLOPT-GTH-PAO4-O.pt
      POTENTIAL GTH-PBE
    &END KIND
    &TOPOLOGY
      &CENTER_COORDINATES
      &END CENTER_COORDINATES
    &END TOPOLOGY
  &END SUBSYS
&END FORCE_EVAL
