Implementing new functionals

[August Melcher]

I'm working on producing a neon dimer potential energy curve, and I keep 
getting results that look like this. I don't seem to understand how 
coordinates work because I keep seeing the binding part of the curve at 
what I expected to be the largest separation. Here is a sample input of 
what I thought would be a 1.5A separation. The difference in the x 
coordinates is increased correspondingly for the rest of the points. See 
attached for what the curve looks like.

&FORCE_EVAL
  METHOD Quickstep
  &DFT
    BASIS_SET_FILE_NAME 
/global/u1/a/amelcher/soft/cp2k/cp2k/tests/QS/EMSL_BASIS_SETS
    POTENTIAL_FILE_NAME 
/global/u1/a/amelcher/soft/cp2k/cp2k/tests/QS/POTENTIAL
    &MGRID
      CUTOFF 1000
      NGRIDS 5
      REL_CUTOFF 50
    &END MGRID
    &QS
      METHOD GAPW
      EPS_PGF_ORB 1.0E-12
      EPS_FILTER_MATRIX 0.0e0
    &END QS
    &POISSON
      PERIODIC NONE
      PSOLVER MT
    &END
    &SCF
      EPS_SCF 1.0E-8
      SCF_GUESS ATOMIC
      MAX_SCF 40
      &OUTER_SCF
        EPS_SCF 1.0E-8
        MAX_SCF 50
      &END OUTER_SCF
      &OT ON
      &END
    &END SCF
    &XC
      &XC_FUNCTIONAL
        &BECKE97
            PARAMETRIZATION  wB97X-V
            SCALE_X 1.0
            SCALE_C 1.0
        &END
      &END XC_FUNCTIONAL
      &HF
        &SCREENING
           EPS_SCHWARZ 1.0E-14
        &END
        &INTERACTION_POTENTIAL
           POTENTIAL_TYPE MIX_CL
           SCALE_COULOMB   0.833
           SCALE_LONGRANGE 0.167
           OMEGA 0.30
        &END
        &MEMORY
          MAX_MEMORY 128
        &END
        #FRACTION 0.167
      &END
      &vdW_POTENTIAL
         DISPERSION_FUNCTIONAL NON_LOCAL
         &NON_LOCAL
           TYPE RVV10
           PARAMETERS 6.3 0.0093
           VERBOSE_OUTPUT
           KERNEL_FILE_NAME 
/global/u1/a/amelcher/soft/cp2k/cp2k/tests/QS/rVV10_kernel_table.dat
           CUTOFF  80
         &END NON_LOCAL
      &END vdW_POTENTIAL
   &END XC
  &END DFT
  &SUBSYS
    &CELL
      ABC 20.0 15.0 15.0
      PERIODIC NONE
    &END CELL
    &COORD
Ne       13.25 0.0000 0.0000
Ne       11.75 0.0000 0.0000
    &END COORD
    &KIND Ne
      BASIS_SET aug-cc-pVQZ
      LEBEDEV_GRID 590
      RADIAL_GRID 250
      POTENTIAL ALL
    &END KIND
  &END SUBSYS
&END FORCE_EVAL
&GLOBAL
  PROJECT wb97xv15
  PRINT_LEVEL LOW
  RUN_TYPE ENERGY
  &TIMINGS
    THRESHOLD 0.000000001
  &END
&END GLOBAL

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