&GLOBAL
  PRINT_LEVEL MEDIUM
  PROJECT H2O-ADMMP-OPTX
  RUN_TYPE ENERGY
  ! TRACE
&END GLOBAL

&FORCE_EVAL
  METHOD Quickstep
  &DFT
    BASIS_SET_FILE_NAME GTH_BASIS_SETS
    BASIS_SET_FILE_NAME BASIS_ADMM
    POTENTIAL_FILE_NAME GTH_POTENTIALS
    &AUXILIARY_DENSITY_MATRIX_METHOD
      ADMM_PURIFICATION_METHOD NONE
      EXCH_CORRECTION_FUNC OPTX
      EXCH_SCALING_MODEL MERLOT
      METHOD BASIS_PROJECTION
    &END AUXILIARY_DENSITY_MATRIX_METHOD
    &MGRID
      CUTOFF 100
      REL_CUTOFF 30
    &END MGRID
    &QS
      EPS_DEFAULT 1.0E-20
      EPS_FILTER_MATRIX 0.0e0
      EPS_PGF_ORB 1.0E-12
      METHOD GAPW
    &END QS
    &SCF
      EPS_SCF 1.0E-6
      MAX_SCF 20
      SCF_GUESS RESTART
    &END SCF
    &XC
      &HF
        FRACTION 1.0000000
        &SCREENING
          EPS_SCHWARZ 1.0E-8
          SCREEN_ON_INITIAL_P FALSE
        &END SCREENING
      &END HF
      ! PURE HF
      &XC_FUNCTIONAL NONE
      &END XC_FUNCTIONAL
    &END XC
  &END DFT
  &SUBSYS
    &CELL
      ABC [angstrom] 6.000 6.000 6.000
      PERIODIC NONE
    &END CELL
    &COORD
      O       0.000000    0.000000    -0.111000
      H       0.000000   -0.744000     0.495000
      H       0.000000    0.744000     0.495000
    &END COORD
    &KIND H
      BASIS_SET DZVP-GTH
      BASIS_SET AUX_FIT FIT3
      POTENTIAL GTH-PBE-q1
    &END KIND
    &KIND O
      BASIS_SET DZVP-GTH
      BASIS_SET AUX_FIT FIT3
      POTENTIAL GTH-PBE-q6
    &END KIND
  &END SUBSYS
&END FORCE_EVAL
