&FORCE_EVAL
  METHOD Quickstep
  &DFT
    BASIS_SET_FILE_NAME BASIS_MOLOPT
    POTENTIAL_FILE_NAME GTH_POTENTIALS
    &QS
      LS_SCF
    &END QS
    &POISSON
      PERIODIC NONE
      PSOLVER  MT
    &END POISSON
    &LS_SCF
      MAX_SCF     25
      EPS_SCF     1.0E-8
      S_PRECONDITIONER  NONE
      REPORT_ALL_SPARSITIES OFF
      PURIFICATION_METHOD TRS4
      EXTRAPOLATION_ORDER  1
      &PAO
        MAX_PAO 0
        PARAMETERIZATION ROTINV
        &MACHINE_LEARNING
          METHOD GAUSSIAN_PROCESS
          DESCRIPTOR R12
          &TRAINING_SET
            H2_dist_0.7_pao-1_0.pao
            H2_dist_1.2_pao-1_0.pao
          &END TRAINING_SET
          GP_SCALE 5.0
          GP_NOISE_VAR 0.1
          TOLERANCE 0.01
        &END MACHINE_LEARNING
        &PRINT
          &ML_TRAINING_DATA
          &END ML_TRAINING_DATA
          &ML_VARIANCE
          &END ML_VARIANCE
        &END PRINT
      &END PAO
    &END
    &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
    &TOPOLOGY
       &CENTER_COORDINATES
       &END
    &END
    &KIND H
      BASIS_SET DZVP-MOLOPT-GTH
      POTENTIAL GTH-PBE
      PAO_BASIS_SIZE 1
      &PAO_POTENTIAL
        MAXL 0
      &END PAO_POTENTIAL
    &END KIND
  &END SUBSYS
&END FORCE_EVAL
&GLOBAL
  PROJECT H2_dist_0.9_GP
&END GLOBAL
