&GLOBAL
  PROJECT N-ROKS
  PRINT_LEVEL LOW
&END GLOBAL
&FORCE_EVAL
  METHOD Quickstep
  &DFT
    ROKS
    MULTIPLICITY 4
    BASIS_SET_FILE_NAME ../../../data/BASIS_SET
    POTENTIAL_FILE_NAME ../../../data/POTENTIAL
    &MGRID
      CUTOFF 200
    &END MGRID
    &PRINT
      &AO_MATRICES
#       CORE_HAMILTONIAN
#       DENSITY
#       KOHN_SHAM_MATRIX
#       ORTHO
#       OVERLAP
      &END AO_MATRICES
      &MO
#       EIGENVALUES
#       EIGENVECTORS
#       OCCUPATION_NUMBERS
      &END MO
    &END
    &POISSON
      PERIODIC NONE
      POISSON_SOLVER MT
#      &MT
#        ALPHA 7.0
#        REL_CUTOFF 1.4
#      &END MT
    &END POISSON
    &QS
      EPS_DEFAULT 1.0E-8
    &END QS
    &SCF
      # let's fool around a bit ...
      EPS_SCF: 1.0E-6
      SCF_GUESS=core
      ROKS_SCHEME high-spin
      ROKS_PARAMETERS 1/3,2/3; 1/3,1/3; 2/3,1/3 # McWeeny & Diercksen (default is Roothaan)
      # ... the parser should digest it ;-)
      &PRINT
#        &DIIS_INFO
#        &END DIIS_INFO
      &END
    &END SCF
    &XC
      &XC_FUNCTIONAL Pade
      &END XC_FUNCTIONAL
    &END XC
  &END DFT
  &SUBSYS
    &CELL
      ABC 4.0 4.0 4.0
      PERIODIC NONE
    &END CELL
    &COORD
      N   0.000000  0.000000  0.000000
    &END COORD
    &KIND N
      BASIS_SET DZVP-GTH-PADE
      POTENTIAL GTH-PADE-q5
    &END KIND
    &PRINT
      &KINDS
        BASIS_SET
        POTENTIAL
      &END KINDS
    &END PRINT
  &END SUBSYS
&END FORCE_EVAL
