@SET RESTART_WFN          TRUE
@SET WFN_FILE_1           HeH-cdft-newton-fd1-1_0.wfn
@SET WFN_FILE_2           HeH-cdft-newton-fd1-1_0.wfn
@SET PROJECT_NAME         HeH-mixed-cdft-md-newton-5-1
@SET NAME                 ${PROJECT_NAME}
@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 TRUE
@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 NGROUPS              1
@SET OPTIMIZER            NEWTON
@SET JACOBIAN_TYPE        FD1
@SET JACOBIAN_FREQ_1      1
@SET JACOBIAN_FREQ_2      1
@SET BROYDEN_TYPE         BT1
&GLOBAL
  PRINT_LEVEL MEDIUM
  PROJECT ${PROJECT_NAME}
  RUN_TYPE MD
&END GLOBAL

&MOTION
  &MD
    ENSEMBLE NVT
    STEPS 1
    TEMPERATURE 300
    TIMESTEP 0.5
    &THERMOSTAT
      TYPE CSVR
    &END THERMOSTAT
  &END MD
&END MOTION

&MULTIPLE_FORCE_EVALS
  FORCE_EVAL_ORDER 2 3
  MULTIPLE_SUBSYS F
&END MULTIPLE_FORCE_EVALS

&FORCE_EVAL
  METHOD MIXED
  &MIXED
    MIXING_TYPE MIXED_CDFT
    NGROUPS ${NGROUPS}
    &MIXED_CDFT
      COUPLING 1
      LAMBDA 1.0
    &END MIXED_CDFT
    &PRINT
      &PROGRAM_RUN_INFO
      &END PROGRAM_RUN_INFO
    &END PRINT
  &END MIXED
  @INCLUDE subsys.inc
&END FORCE_EVAL

&FORCE_EVAL
  METHOD QS
  @SET BECKE_STR    ${BECKE_STR_1}
  @SET BECKE_TARGET ${BECKE_TARGET_1}
  @SET PROJECT_NAME ${NAME}-state-1
  @SET WFN_FILE     ${WFN_FILE_1}
  @INCLUDE dft-common-params.inc
&END FORCE_EVAL

&FORCE_EVAL
  METHOD QS
  @SET BECKE_STR    ${BECKE_STR_1}
  @SET BECKE_TARGET ${BECKE_TARGET_1}
  @SET PROJECT_NAME ${NAME}-state-2
  @SET WFN_FILE     ${WFN_FILE_1}
  @INCLUDE dft-common-params.inc
&END FORCE_EVAL
