More unit tests for aISS docking algorithm

Signed-off-by: cplett <[email protected]>

src/docking/search_nci.f90

@@ -1136,7 +1136,6 @@ subroutine restart_xTB(env, mol, chk, calc, basisset)
       if (mol%npbc > 0) then
          chk%wfn%q = real(set%ichrg, wp)/real(mol%n, wp)
       else
-              write(*,*) mol%z
             if (set%guess_charges == p_guess_gasteiger) then
                call iniqcn(mol%n, mol%at, mol%z, mol%xyz, set%ichrg, 1.0_wp, chk%wfn%q, cn, set%gfn_method, .true.)
             else if (set%guess_charges == p_guess_goedecker) then

src/prog/dock.f90

@@ -45,7 +45,7 @@ module xtb_prog_dock
    use xtb_iff_iffprepare, only: precomp
    use xtb_iff_iffenergy, only : iff_e
    use xtb_docking_search_nci, only: docking_search
-   use xtb_sphereparam, only: sphere, rabc, boxr, init_walls, wpot, maxwalls
+   use xtb_sphereparam, only: init_walls, maxwalls
    use xtb_constrain_param, only: read_userdata
    use xtb_fixparam, only: init_fix
    use xtb_scanparam, only: init_constr, init_scan, maxconstr, maxscan
@@ -232,7 +232,6 @@ subroutine xtbDock(env, argParser)
          &          iff_data%qcm2, iff_data%n, iff_data%at, iff_data%xyz, iff_data%q, icoord, icoord0,&
          &          .false.)
 
-
       !> CONSTRAINTS & SCANS
       call init_fix(iff_data%n)
       call init_split(iff_data%n)