@SET RESTART_WFN          TRUE
@SET WFN_FILE_1           He2-cdft-diag-1-1_0.wfn
@SET WFN_FILE_2           He2-cdft-diag-2-1_0.wfn
@SET PROJECT_NAME         He2-mixed-cdft-diag-2
@SET NAME                 ${PROJECT_NAME}

@SET WRITE_WFN            0
@SET CHARGE               1
@SET WRITE_CUBE           FALSE
@SET XYZFILE              He2.xyz

@SET BECKE_ACTIVE         TRUE
@SET BECKE_FRAGMENT       FALSE
@SET MAX_SCF              200
! He+ H
@SET BECKE_TARGET_1       1.0
@SET BECKE_STR_1         -0.843750056024
! He H+
@SET BECKE_TARGET_2       -1.0
@SET BECKE_STR_2          0.843750000000

@SET BECKE_GLOBAL_CUTOFF  TRUE
@SET BECKE_CUTOFF_ELEMENT FALSE

@SET BECKE_ADJUST_SIZE    FALSE

@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            BISECT
@SET JACOBIAN_TYPE        FD1
@SET JACOBIAN_FREQ_1      1
@SET JACOBIAN_FREQ_2      1
@SET BROYDEN_TYPE         BT1

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

&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
      LOWDIN TRUE
      ! Threshold for determining which MOs to include in coupling calculation
      EPS_OCCUPIED 0.0
      ! Use SVD to invert MO overlap matrix. This is recommended with fractionally occupied MOs
      ! because it allows nearly orthogonal MOs to be removed from the coupling calculation
      ! (i.e. we calculate the pseudoinverse)
      EPS_SVD 1.0E-7
      ! By default, MOs get scaled with occupation numbers before coupling calculation
      ! SCALE_WITH_OCCUPATION_NUMBERS FALSE
      &PRINT
        &PROGRAM_RUN_INFO
          ! Print MO overlap eigenvalues/singular values
          ! Useful for determing how changing the values of EPS_OCCUPIED/SVD
          ! and SCALE_WITH_OCCUPATION_NUMBERS affect the value of the MO overlap
          MO_OVERLAP_EIGENVALUES
        &END
      &END PRINT
    &END MIXED_CDFT
    &PRINT
      &PROGRAM_RUN_INFO
      &END
    &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}-state1
  @SET WFN_FILE     ${WFN_FILE_1}
  @include dft-common-params.inc
&END FORCE_EVAL


&FORCE_EVAL
  METHOD QS
  @SET BECKE_STR    ${BECKE_STR_2}
  @SET BECKE_TARGET ${BECKE_TARGET_2}
  @SET PROJECT_NAME ${NAME}-state2
  @SET WFN_FILE     ${WFN_FILE_2}
  @include dft-common-params.inc
&END FORCE_EVAL
