@SET RESTART_WFN          TRUE
@SET WFN_FILE_1           HeH-water-cdft-state-1-1_0.wfn
@SET WFN_FILE_2           HeH-water-cdft-state-2-1_0.wfn
@SET PROJECT_NAME         HeH-water-mixed-cdft-4
@SET NAME                 ${PROJECT_NAME}
@SET WRITE_WFN            0
@SET CHARGE               1
@SET WRITE_CUBE           FALSE
@SET XYZFILE              HeH-water.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          0.575328339408
! He H+
@SET BECKE_TARGET_2       2.0
@SET BECKE_STR_2          -1.885819092012

@SET BECKE_GLOBAL_CUTOFF  TRUE
@SET BECKE_CUTOFF_ELEMENT FALSE

@SET BECKE_ADJUST_SIZE    FALSE

@SET BECKE_ATOMIC_CHARGES FALSE

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

@SET BECKE_SHOULD_SKIP    FALSE

@SET BECKE_IN_MEMORY      TRUE

@SET USE_DLB              TRUE
@SET COMPUTE_METRIC       FALSE
@SET WFN_OVERLAP_METHOD   FALSE

@SET NGROUPS              1

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

&MOTION
  &MD
    ENSEMBLE NVT
    STEPS 2
    TIMESTEP 0.5
    TEMPERATURE 300
    &THERMOSTAT
      TYPE CSVR
    &END THERMOSTAT
  &END MD
&END MOTION

&MULTIPLE_FORCE_EVALS
  FORCE_EVAL_ORDER 2 3
  MULTIPLE_SUBSYS F
&END
&FORCE_EVAL
  METHOD MIXED
  &MIXED
    MIXING_TYPE MIXED_CDFT
    NGROUPS  ${NGROUPS}
    &MIXED_CDFT
      LAMBDA 1.0
      COUPLING 1
      @IF ( ${USE_DLB} == TRUE )
        ! Defaults to FALSE
        DLB TRUE
        LOAD_SCALE 2
        MORE_WORK 0
        VERY_OVERLOADED 15
      @ENDIF
    &END MIXED_CDFT
    &PRINT
      &PROGRAM_RUN_INFO
      &END
    &END PRINT
  &END MIXED
  @include subsys.inc
&END FORCE_EVAL

&FORCE_EVAL
  METHOD QMMM
  @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 qmmm-common-params.inc
  @include dft-common-params.inc
  @include mm-common-params.inc
&END FORCE_EVAL

&FORCE_EVAL
  METHOD QMMM
  @SET BECKE_STR    ${BECKE_STR_2}
  @SET BECKE_TARGET ${BECKE_TARGET_2}
  @SET PROJECT_NAME ${NAME}-state-2
  @SET WFN_FILE     ${WFN_FILE_2}
  @include qmmm-common-params.inc
  @include dft-common-params.inc
  @include mm-common-params.inc
&END FORCE_EVAL
