#CPQA DEPENDS wfn_mix_loc-0.inp
&FORCE_EVAL
  METHOD Quickstep
  &DFT
    LSD
    BASIS_SET_FILE_NAME BASIS_SET
    POTENTIAL_FILE_NAME POTENTIAL
    RESTART_FILE_NAME mix_loc-RESTART.wfn
    &REAL_TIME_PROPAGATION
       MAX_ITER 6
       MAT_EXP ARNOLDI
       EXP_ACCURACY 1.0E-9
       EPS_ITER 1.0E-9
       PROPAGATOR ETRS
       INITIAL_WFN RESTART_WFN
    &END
    &MGRID
      CUTOFF 150
    &END MGRID
    &QS
      EPS_DEFAULT 1.0E-12
    &END QS
    &SCF
      SCF_GUESS ATOMIC
      EPS_SCF 3.0E-7
      MAX_SCF 50
      &DIAGONALIZATION
         ALGORITHM STANDARD
      &END DIAGONALIZATION
    &END SCF
    &XC
      &XC_FUNCTIONAL BLYP
      &END XC_FUNCTIONAL
    &END XC
    &LOCALIZE
      METHOD CRAZY
      EPS_LOCALIZATION 1.0E-10
      STATES UNOCCUPIED
      LIST_UNOCCUPIED 1..4
      &PRINT
        &WANNIER_CENTERS
        &END
        &MOLECULAR_STATES
        &END
      &END
    &END
    &PRINT
      &E_DENSITY_CUBE
      &END
      &MO_CUBES
          NHOMO 4
          NLUMO 4
          WRITE_CUBE .FALSE.
      &END
      &WFN_MIX
       ! replace HOMO with an orthonormal linear combination of lumo and lumo+1
       &UPDATE
           RESULT_MO_INDEX 1
           RESULT_SPIN_INDEX ALPHA
           RESULT_SCALE 0.0

           ORIG_MO_INDEX 1
           ORIG_SPIN_INDEX ALPHA
           ORIG_SCALE 1.000000000000000000000

           ORIG_IS_VIRTUAL .TRUE.
       &END
      &END
    &END
  &END DFT
  &SUBSYS
    &CELL
      ABC 5.0 5.0 5.0
    &END CELL
    &COORD
    O   0.000000    0.000000   -0.065587 H2O
    H   0.000000   -0.757136    0.520545 H2O
    H   0.000000    0.757136    0.520545 H2O
    &END COORD
    &KIND H
      BASIS_SET DZVP-GTH-BLYP
      POTENTIAL GTH-BLYP-q1
    &END KIND
    &KIND O
      BASIS_SET DZVP-GTH-BLYP
      POTENTIAL GTH-BLYP-q6
    &END KIND
  &END SUBSYS
&END FORCE_EVAL
&GLOBAL
  PROJECT mix_loc_rtp
  RUN_TYPE RT_PROPAGATION
  PRINT_LEVEL MEDIUM
&END GLOBAL
&MOTION
   &MD
     STEPS 3
     TIMESTEP [au_t] 0.2
   &END
&END
