&GLOBAL
  PREFERRED_DIAG_LIBRARY SL
  PRINT_LEVEL LOW
  PROJECT ethinmd
  RUN_TYPE EHRENFEST_DYN
&END GLOBAL

&MOTION
  &MD
    ENSEMBLE NVE
    STEPS 20
    TEMPERATURE 330.0
    TIMESTEP [au_t] 0.5
  &END MD
&END MOTION

#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
    &POISSON
      &EWALD
        ALPHA 0.35
        EWALD_TYPE SPME
        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
          ORIG_MO_INDEX 1
          ORIG_SCALE 1.00000000000
          ORIG_SPIN_INDEX ALPHA
          ORIG_TYPE VIRTUAL
          RESULT_MO_INDEX 1
          RESULT_SCALE 0.0
          RESULT_SPIN_INDEX ALPHA
        &END UPDATE
      &END WFN_MIX
    &END PRINT
    &QS
      METHOD DFTB
      &DFTB
        DISPERSION T
        DO_EWALD T
        SELF_CONSISTENT T
        &PARAMETER
          PARAM_FILE_NAME scc_parameter
          PARAM_FILE_PATH DFTB/scc
          UFF_FORCE_FIELD ../uff_table
        &END PARAMETER
      &END DFTB
    &END QS
    &REAL_TIME_PROPAGATION
      EPS_ITER 1.0E-9
      EXP_ACCURACY 1.0E-10
      INITIAL_WFN SCF_WFN
      MAT_EXP ARNOLDI
      MAX_ITER 50
      PROPAGATOR ETRS
    &END REAL_TIME_PROPAGATION
    &SCF
      IGNORE_CONVERGENCE_FAILURE
      MAX_SCF 20
      SCF_GUESS CORE
      &MIXING
        ALPHA 0.2
        METHOD DIRECT_P_MIXING
      &END MIXING
    &END SCF
  &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
