&GLOBAL
  PRINT_LEVEL MEDIUM
  PROJECT_NAME H2_PBE_CDFT_REFERENCE
  RUN_TYPE ENERGY
&END GLOBAL

&FORCE_EVAL
  METHOD Quickstep
  &DFT
    BASIS_SET_FILE_NAME GTH_BASIS_SETS
    MULTIPLICITY 1
    POTENTIAL_FILE_NAME GTH_POTENTIALS
    UKS FALSE
    &MGRID
      CUTOFF 150
      REL_CUTOFF 30
    &END MGRID
    &POISSON
      PERIODIC XYZ
    &END POISSON
    &QS
      EPS_DEFAULT 1.0E-8
      EXTRAPOLATION USE_PREV_WF
      &CDFT
        STRENGTH -0.110488603068
        TARGET 0.2
        TYPE_OF_CONSTRAINT BECKE
        &ATOM_GROUP
          ATOMS 1 2
          COEFF 1 -1
          CONSTRAINT_TYPE CHARGE
        &END ATOM_GROUP
        &BECKE_CONSTRAINT
          CUTOFF_TYPE GLOBAL
          GLOBAL_CUTOFF 3.2
        &END BECKE_CONSTRAINT
        &OUTER_SCF
          EPS_SCF 5.0E-3
          MAX_SCF 10
          OPTIMIZER DIIS
          TYPE CDFT_CONSTRAINT
        &END OUTER_SCF
      &END CDFT
    &END QS
    &SCF
      EPS_SCF 1.0E-5
      MAX_SCF 40
      SCF_GUESS ATOMIC
      &DIAGONALIZATION
      &END DIAGONALIZATION
      &OUTER_SCF
        EPS_SCF 1.0E-5
        MAX_SCF 2
      &END OUTER_SCF
    &END SCF
    &XC
      &XC_FUNCTIONAL PBE
      &END XC_FUNCTIONAL
    &END XC
  &END DFT
  &SUBSYS
    &CELL
      ABC 6.0 6.0 6.0
      PERIODIC XYZ
    &END CELL
    &COORD
      H 3.0 3.0 2.6
      H 3.0 3.0 3.4
    &END COORD
    &KIND H
      BASIS_SET DZVP-GTH
      POTENTIAL GTH-PBE-q1
    &END KIND
  &END SUBSYS
&END FORCE_EVAL
