&GLOBAL
  PROJECT H2_GP_pot_checkforces
  RUN_TYPE DEBUG
&END GLOBAL

&DEBUG
  DEBUG_FORCES YES
  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 ROTINV
        &MACHINE_LEARNING
          DESCRIPTOR POTENTIAL
          GP_NOISE_VAR 0.01
          GP_SCALE 0.1
          METHOD GAUSSIAN_PROCESS
          TOLERANCE 1E+10  !disable check
          &TRAINING_SET
            H2_dist_0.7_pao-1_0.pao
            H2_dist_1.2_pao-1_0.pao
          &END TRAINING_SET
        &END MACHINE_LEARNING
      &END PAO
    &END LS_SCF
    &POISSON
      PERIODIC NONE
      PSOLVER MT
    &END POISSON
    &QS
      LS_SCF
    &END QS
    &XC
      &XC_FUNCTIONAL PBE
      &END XC_FUNCTIONAL
    &END XC
  &END DFT
  &SUBSYS
    &CELL
      ABC 4.0 4.0 4.0
      PERIODIC NONE
    &END CELL
    &COORD
      H       0.9   0.0   0.0
      H       0.0   0.0   0.0
    &END COORD
    &KIND H
      BASIS_SET DZVP-MOLOPT-GTH
      PAO_BASIS_SIZE 1
      POTENTIAL GTH-PBE
      &PAO_DESCRIPTOR
        BETA 1.0
        WEIGHT +1.0
      &END PAO_DESCRIPTOR
      &PAO_DESCRIPTOR
        BETA 0.8
        WEIGHT -1.5
      &END PAO_DESCRIPTOR
      &PAO_POTENTIAL
        MAXL 0
      &END PAO_POTENTIAL
    &END KIND
    &TOPOLOGY
      &CENTER_COORDINATES
      &END CENTER_COORDINATES
    &END TOPOLOGY
  &END SUBSYS
&END FORCE_EVAL
