@SET RESTART_WFN          TRUE
@SET WFN_FILE             HeH-cdft-newton-fd1-1_0.wfn
@SET PROJECT_NAME         HeH-cdft-md-broyden-5-1
@SET WRITE_WFN            0
@SET CHARGE               1
@SET WRITE_CUBE           FALSE
@SET XYZFILE              HeH.xyz

@SET BECKE_ACTIVE         TRUE
@SET BECKE_FRAGMENT       FALSE
@SET MAX_SCF              5
! He+ H
@SET BECKE_TARGET_1       0.0
@SET BECKE_STR_1          0.724999339576
! He H+
@SET BECKE_TARGET_2       2.0
@SET BECKE_STR_2          0.0

@SET BECKE_GLOBAL_CUTOFF  TRUE
@SET BECKE_CUTOFF_ELEMENT FALSE

@SET BECKE_ADJUST_SIZE    TRUE

@SET BECKE_ATOMIC_CHARGES FALSE

@SET BECKE_CAVITY_CONFINE TRUE
@SET BECKE_CAVITY_SHAPE   VDW
@SET BECKE_CAVITY_PRINT   FALSE

@SET BECKE_SHOULD_SKIP    TRUE

@SET BECKE_IN_MEMORY      TRUE

@SET OPTIMIZER            BROYDEN
@SET JACOBIAN_TYPE        FD1
@SET JACOBIAN_FREQ_1      5
@SET JACOBIAN_FREQ_2      1
@SET BROYDEN_TYPE         BT1

&GLOBAL
  PROJECT ${PROJECT_NAME}
  RUN_TYPE MD
  PRINT_LEVEL MEDIUM
&END GLOBAL

&MOTION
  &MD
    ENSEMBLE NVT
    STEPS 3
    TIMESTEP 0.5
    TEMPERATURE 300
    &THERMOSTAT
      TYPE CSVR
    &END THERMOSTAT
  &END MD
&END MOTION

&FORCE_EVAL
  METHOD QS
  @SET BECKE_STR ${BECKE_STR_1}
  @SET BECKE_TARGET ${BECKE_TARGET_1}
  @include dft-common-params.inc
  @include subsys.inc
&END FORCE_EVAL
