#CPQA INCLUDE DFTB/scc/scc_parameter
#CPQA INCLUDE ../uff_table
#CPQA INCLUDE DFTB/scc/oo.spl
#CPQA INCLUDE DFTB/scc/oh.spl
#CPQA INCLUDE DFTB/scc/ho.spl
#CPQA INCLUDE DFTB/scc/hh.spl
&FORCE_EVAL
  &DFT
    LSD
    &QS
      METHOD DFTB
      &DFTB
        SELF_CONSISTENT    T
        DO_EWALD           T
        DISPERSION         T
        &PARAMETER
          PARAM_FILE_PATH  DFTB/scc
          PARAM_FILE_NAME  scc_parameter
          UFF_FORCE_FIELD  ../uff_table
        &END PARAMETER
      &END DFTB
    &END QS

    &SCF
      SCF_GUESS CORE
      &MIXING
          METHOD DIRECT_P_MIXING
          ALPHA   0.2
      &END
      MAX_SCF  20
    &END SCF
    &POISSON
      &EWALD
       EWALD_TYPE SPME
       ALPHA 0.35
       GMAX 25
       O_SPLINE 5
      &END EWALD
    &END POISSON
    &PRINT
     &WFN_MIX
       ! replace HOMO with an orthonormal linear combination of lumo and lumo+1
       OVERWRITE_MOS
       &UPDATE
           RESULT_MO_INDEX 1
           RESULT_SPIN_INDEX ALPHA
           RESULT_SCALE 0.0

           ORIG_MO_INDEX 1
           ORIG_SPIN_INDEX ALPHA
           ORIG_SCALE 1.00000000000

           ORIG_IS_VIRTUAL .TRUE.
       &END
      &END

    &END PRINT
    &REAL_TIME_PROPAGATION
       MAX_ITER 50
       MAT_EXP ARNOLDI
       EXP_ACCURACY 1.0E-10
       EPS_ITER 1.0E-9
       PROPAGATOR ETRS
       INITIAL_WFN SCF_WFN
    &END
  &END DFT
  &SUBSYS
    &CELL
      ABC 9.865 9.865 9.865
    &END CELL
    &COORD
 H         0.275793       -0.913109        0.147665
 C         0.875677        0.007622        0.081751
 C         2.257101        0.000000       -0.029477
 H         2.872585        0.870218       -0.069684
   &END COORD
  &END SUBSYS
&END FORCE_EVAL
&GLOBAL
  PROJECT ethinmd
  RUN_TYPE EHRENFEST_DYN
  PRINT_LEVEL LOW
  PREFERRED_DIAG_LIBRARY SL
&END GLOBAL
&MOTION
  &MD
    ENSEMBLE NVE
    STEPS 20
    TIMESTEP [au_t] 0.5
    TEMPERATURE 330.0
  &END MD
&END MOTION
