bug fixes for exclusion lists + new bunch of regtests (Toon)

svn-origin-rev: 9779

src/ewalds_multipole.F

@@ -387,6 +387,12 @@ CONTAINS
           ikind   = neighbor_kind_pair%ij_kind(1,igrp)
           jkind   = neighbor_kind_pair%ij_kind(2,igrp)
           Pairs: DO ipair = istart, iend
+             ! skip pairs that are excluded for electrostatics
+             IF (ipair <= neighbor_kind_pair%nexclude) THEN
+                IF (neighbor_kind_pair%exclude_ei(ipair)) THEN
+                   CYCLE
+                END IF
+             END IF
              fac_ij = 1.0_dp
              atom_a = list(1,ipair)
              atom_b = list(2,ipair)

src/fist_intra_force.F

@@ -16,7 +16,8 @@ MODULE fist_intra_force
                                              pbc
   USE distribution_1d_types,           ONLY: distribution_1d_type
   USE f77_blas
-  USE input_constants,                 ONLY: do_ff_harmonic
+  USE input_constants,                 ONLY: do_ewald_none,&
+                                             do_ff_harmonic
   USE kinds,                           ONLY: dp
   USE mol_force,                       ONLY: force_bends,&
                                              force_bonds,&
@@ -32,6 +33,7 @@ MODULE fist_intra_force
        ub_type
   USE molecule_types_new,              ONLY: get_molecule,&
                                              molecule_type
+  USE pair_potential_coulomb,          ONLY: potential_coulomb
   USE particle_types,                  ONLY: particle_type
   USE splines_methods,                 ONLY: potential_s
   USE splines_types,                   ONLY: spline_data_p_type,&
@@ -93,8 +95,8 @@ CONTAINS
       nbends, nbonds, nimptors, nkind, nmol_per_kind, nonefs, nopbends, &
       nshell, ntorsions, nub
     REAL(KIND=dp) :: d12, d32, dist, dist1, dist2, energy, fscalar, id12, &
-      id32, is32, ism, isn, qeff_a, qeff_b, rab2, rab2_max, rinv, rinv2, s32, &
-      sm, sn, theta
+      id32, is32, ism, isn, mm_radius, mm_radius_a, mm_radius_b, qeff_a, &
+      qeff_b, rab2, rab2_max, s32, sm, sn, theta
     REAL(KIND=dp), DIMENSION(3)              :: b12, b32, g1, g2, g3, gt1, &
                                                 gt2, gt3, gt4, k1, k2, k3, &
                                                 k4, rij, t12, t32, t34, t41, &
@@ -114,8 +116,6 @@ CONTAINS
     TYPE(torsion_type), POINTER              :: torsion_list( : )
     TYPE(ub_type), POINTER                   :: ub_list( : )
 
-! TODO REMOVE THIS
-
     CALL timeset ( routineN, handle )
     NULLIFY(logger)
     logger => cp_error_get_logger(error)
@@ -502,19 +502,19 @@ CONTAINS
 
              ! EI contribution
              ! TODO: THIS WILL DISSAPEAR SOON. IGNORE UGLY MESS FOR NOW.
-             ! DO NOT FIX THE BUG THAT THE MM_RADIUS IS FORGOTTEN HERE.
+             ! One remaining error is that the do_ewald_none and alpha=0.0 are
+             ! hard-wired here. Solution is to do ei14 in fist_force_nonbond.F
              IF ((ei_scale14 > 0).AND.(rab2 <= rab2_max)) THEN
-                CALL get_atomic_kind(particle_set(index_a)%atomic_kind, qeff=qeff_a)
-                CALL get_atomic_kind(particle_set(index_b)%atomic_kind, qeff=qeff_b)
-                rinv2 = 1.0_dp/rab2
-                rinv  = SQRT(rinv2)
+                CALL get_atomic_kind(particle_set(index_a)%atomic_kind, qeff=qeff_a, mm_radius=mm_radius_a)
+                CALL get_atomic_kind(particle_set(index_b)%atomic_kind, qeff=qeff_b, mm_radius=mm_radius_b)
+                mm_radius = SQRT(mm_radius_a*mm_radius_a + mm_radius_b*mm_radius_b)
+                energy = potential_coulomb(rab2, fscalar, qeff_a*qeff_b*ei_scale14,&
+                            do_ewald_none, 0.0_dp, mm_radius, 0.0_dp)
                 IF (scale_cutoff) THEN
-                   energy = qeff_a*qeff_b*ei_scale14*(rinv-1.0_dp/SQRT(rab2_max))
-                ELSE
-                   energy = qeff_a*qeff_b*ei_scale14*rinv
+                   energy = energy - potential_coulomb(rab2_max, mm_radius_a,&
+                            qeff_a*qeff_b*ei_scale14, do_ewald_none, 0.0_dp, mm_radius, 0.0_dp)
                 END IF
                 pot_onef = pot_onef + energy
-                fscalar = fscalar + qeff_a*qeff_b*ei_scale14*rinv*rinv2
              END IF
 
              ! add forces

src/fist_neighbor_list_control.F

@@ -82,7 +82,7 @@ CONTAINS
       nparticle_local, nshell, num_update, output_unit, stat
     LOGICAL :: build_from_scratch, failure, geo_check, shell_adiabatic, &
       shell_present, update_neighbor_lists
-    LOGICAL, DIMENSION(:, :), POINTER        :: pot_type
+    LOGICAL, DIMENSION(:, :), POINTER        :: full_nl
     REAL(KIND=dp)                            :: aup, dr2, dr2_max, lup, &
                                                 verlet_skin
     REAL(KIND=dp), DIMENSION(3)              :: dr, rab, s, s2r
@@ -134,6 +134,8 @@ CONTAINS
     CALL section_vals_val_get(mm_section,"NEIGHBOR_LISTS%GEO_CHECK",&
          l_val=geo_check,error=error)
     IF (ASSOCIATED(r_last_update)) THEN
+       ! Determine the maximum of the squared displacement, compared to
+       ! r_last_update.
        CALL section_vals_val_get(mm_section,"NEIGHBOR_LISTS%VERLET_SKIN",&
             r_val=verlet_skin,error=error)
        dr2_max = 0.0_dp
@@ -151,6 +153,7 @@ CONTAINS
        
        CALL mp_max(dr2_max,para_env%group)
        
+       ! If the maximum distplacement is too large, ...
        IF (dr2_max > 0.25_dp*verlet_skin**2.OR.build_from_scratch) THEN
           DO iparticle=1,nparticle
              r_last_update(iparticle )%r=particle_set(iparticle)%r(:)
@@ -158,6 +161,7 @@ CONTAINS
           update_neighbor_lists = .TRUE.
        END IF
     ELSE
+       ! There is no r_last_update to compare with. Neighbor lists from scratch.
        ALLOCATE (r_last_update(nparticle),STAT=stat)
        CPPostcondition(stat==0,cp_failure_level,routineP,error,failure)
        DO iparticle=1,nparticle
@@ -172,7 +176,7 @@ CONTAINS
        IF (force_update) update_neighbor_lists = .TRUE.
     END IF
     
-    ! Update the rlast_update_pbc
+    ! Allocate the r_last_update_pbc, rshell_last_update_pbc, rcore_last_update_pbc
     IF (.NOT.ASSOCIATED(r_last_update_pbc)) THEN
        ALLOCATE (r_last_update_pbc(nparticle),STAT=stat)
        CPPostcondition(stat==0,cp_failure_level,routineP,error,failure)
@@ -188,20 +192,22 @@ CONTAINS
     
     ! update the neighbor lists
     IF (update_neighbor_lists) THEN
-       ALLOCATE(pot_type(nparticle_kind,nparticle_kind),stat=stat)
+       ! determine which pairs of atom kinds need full neighbor lists. Full
+       ! means that atom a is in the neighbor list of atom b and vice versa.
+       ALLOCATE(full_nl(nparticle_kind,nparticle_kind),stat=stat)
        CPPostcondition(stat==0,cp_failure_level,routineP,error,failure)
        IF (ASSOCIATED(potparm)) THEN
           DO ikind = 1, nparticle_kind
              DO jkind = ikind, nparticle_kind
-                pot_type(ikind, jkind) = .FALSE.
+                full_nl(ikind, jkind) = .FALSE.
                 IF (ANY(potparm%pot(ikind, jkind)%pot%type==tersoff_type)) THEN
-                   pot_type(ikind, jkind) = .TRUE.
+                   full_nl(ikind, jkind) = .TRUE.
                 END IF
-                pot_type(jkind, ikind) = pot_type(ikind, jkind)
+                full_nl(jkind, ikind) = full_nl(ikind, jkind)
              END DO
           END DO
        ELSE
-          pot_type = .FALSE.
+          full_nl = .FALSE.
        END IF
        CALL build_fist_neighbor_lists(atomic_kind_set,particle_set,&
                                       local_particles,cell,rlist_cutsq,rlist_lowsq,&
@@ -209,7 +215,7 @@ CONTAINS
                                       build_from_scratch=build_from_scratch,&
                                       geo_check=geo_check,&
                                       mm_section=mm_section,&
-                                      pot_type=pot_type,&
+                                      full_nl=full_nl,&
                                       error=error)
        
        CALL cell_release(cell_last_update,error=error)
@@ -250,10 +256,12 @@ CONTAINS
        END IF
        CALL cp_print_key_finished_output(output_unit,logger,mm_section,&
             "PRINT%NEIGHBOR_LISTS",error=error)
-       DEALLOCATE(pot_type,stat=stat)
+       DEALLOCATE(full_nl,stat=stat)
        CPPostcondition(stat==0,cp_failure_level,routineP,error,failure)
     END IF
     
+    ! Store particle positions after the last update, translated to the
+    ! primitive cell, in r_last_update_pbc.
     DO iparticle=1,nparticle
        rab = r_last_update(iparticle)%r
        IF (cell%orthorhombic) THEN
@@ -275,6 +283,7 @@ CONTAINS
           rab(3) = + cell%hmat(3,1)*s(1) + cell%hmat(3,2)*s(2) + cell%hmat(3,3)*s(3)
        END IF
        r_last_update_pbc(iparticle )%r=particle_set(iparticle)%r+rab
+       ! Use the same translation for core and shell.
        ishell = particle_set(iparticle)%shell_index
        IF(ishell/=0) THEN
           rshell_last_update_pbc(ishell )%r =  rab + shell_particle_set(ishell)%r(:)

src/fist_neighbor_list_types.F

@@ -30,7 +30,16 @@ MODULE fist_neighbor_list_types
      INTEGER, POINTER, DIMENSION(:)    :: grp_kind_start, grp_kind_end
      INTEGER                           :: cell_vector(3), npairs
      INTEGER                           :: ngrp_kind
-     REAL(dp)                          :: rmax
+     REAL(KIND=dp)                     :: rmax
+     ! The exclude_* arrays are flags that mark corresponding pairs in 'list'
+     ! for exclusion for certain types of interactions. To keep the size of
+     ! these arrays small, pairs that must be excluded are moved to beginning
+     ! of the array 'list'. nexclude is the number of elements in exclude_*
+     ! that is effectively used. This way one does not have to reallocate the
+     ! exclude_* arrays for every new exclusion.
+     LOGICAL, POINTER, DIMENSION(:)    :: exclude_ei
+     LOGICAL, POINTER, DIMENSION(:)    :: exclude_vdw
+     INTEGER                           :: nexclude
   END TYPE neighbor_kind_pairs_type
 
 ! *****************************************************************************
@@ -89,6 +98,14 @@ CONTAINS
                 DEALLOCATE(fist_neighbor%neighbor_kind_pairs(i)%grp_kind_end, stat=stat)
                 CPPostcondition(stat==0,cp_failure_level,routineP,error,failure)
              END IF
+             IF (ASSOCIATED(fist_neighbor%neighbor_kind_pairs(i)%exclude_ei)) THEN
+                DEALLOCATE(fist_neighbor%neighbor_kind_pairs(i)%exclude_ei, stat=stat)
+                CPPostcondition(stat==0,cp_failure_level,routineP,error,failure)
+             END IF
+             IF (ASSOCIATED(fist_neighbor%neighbor_kind_pairs(i)%exclude_vdw)) THEN
+                DEALLOCATE(fist_neighbor%neighbor_kind_pairs(i)%exclude_vdw, stat=stat)
+                CPPostcondition(stat==0,cp_failure_level,routineP,error,failure)
+             END IF
           END DO
           DEALLOCATE(fist_neighbor%neighbor_kind_pairs, stat=stat)
           CPPostcondition(stat==0,cp_failure_level,routineP,error,failure)
@@ -137,6 +154,9 @@ CONTAINS
              list_size = SIZE(new_pairs(i)%list)
              ALLOCATE(new_pairs(i)%id_kind(list_size),stat=stat)
              CPPostcondition(stat==0,cp_failure_level,routineP,error,failure)
+             ALLOCATE(new_pairs(i)%exclude_ei(0),stat=stat)
+             ALLOCATE(new_pairs(i)%exclude_vdw(0),stat=stat)
+             CPPostcondition(stat==0,cp_failure_level,routineP,error,failure)
              NULLIFY(new_pairs(i)%ij_kind,&
                      new_pairs(i)%grp_kind_start,&
                      new_pairs(i)%grp_kind_end)
@@ -156,6 +176,14 @@ CONTAINS
                 DEALLOCATE(fist_neighbor%neighbor_kind_pairs(i)%grp_kind_end, stat=stat)
                 CPPostcondition(stat==0,cp_failure_level,routineP,error,failure)
              END IF
+             IF (ASSOCIATED(fist_neighbor%neighbor_kind_pairs(i)%exclude_ei)) THEN
+                DEALLOCATE(fist_neighbor%neighbor_kind_pairs(i)%exclude_ei, stat=stat)
+                CPPostcondition(stat==0,cp_failure_level,routineP,error,failure)
+             END IF
+             IF (ASSOCIATED(fist_neighbor%neighbor_kind_pairs(i)%exclude_vdw)) THEN
+                DEALLOCATE(fist_neighbor%neighbor_kind_pairs(i)%exclude_vdw, stat=stat)
+                CPPostcondition(stat==0,cp_failure_level,routineP,error,failure)
+             END IF
           ENDDO
           DO i=SIZE(fist_neighbor%neighbor_kind_pairs)+1,nlistmin
              ALLOCATE(new_pairs(i)%list(2,0),stat=stat)
@@ -183,6 +211,10 @@ CONTAINS
           CPPostcondition(stat==0,cp_failure_level,routineP,error,failure)
           ALLOCATE(fist_neighbor%neighbor_kind_pairs(i)%id_kind(0),stat=stat)
           CPPostcondition(stat==0,cp_failure_level,routineP,error,failure)
+          ALLOCATE(fist_neighbor%neighbor_kind_pairs(i)%exclude_ei(0),stat=stat)
+          CPPostcondition(stat==0,cp_failure_level,routineP,error,failure)
+          ALLOCATE(fist_neighbor%neighbor_kind_pairs(i)%exclude_vdw(0),stat=stat)
+          CPPostcondition(stat==0,cp_failure_level,routineP,error,failure)
           NULLIFY(fist_neighbor%neighbor_kind_pairs(i)%ij_kind,&
                   fist_neighbor%neighbor_kind_pairs(i)%grp_kind_start,&
                   fist_neighbor%neighbor_kind_pairs(i)%grp_kind_end)
@@ -195,6 +227,7 @@ CONTAINS
        fist_neighbor%neighbor_kind_pairs(i)%list=HUGE(0)
        fist_neighbor%neighbor_kind_pairs(i)%id_kind=HUGE(0)
        fist_neighbor%neighbor_kind_pairs(i)%cell_vector=HUGE(0)
+       fist_neighbor%neighbor_kind_pairs(i)%nexclude = 0
     ENDDO
     CALL timestop ( handle )
   END SUBROUTINE fist_neighbor_init
@@ -206,11 +239,13 @@ CONTAINS
 !>      08.2006 created [tlaino]
 !> \author Teodoro Laino
 ! *****************************************************************************
-  SUBROUTINE fist_neighbor_add(neighbor_kind_pair, atom_a, atom_b, exclusion_list,&
-       particle_set, rab, added, id_kind, is_full, cell, error)
+  SUBROUTINE fist_neighbor_add(neighbor_kind_pair, atom_a, atom_b, &
+       list_exclude_ei, list_exclude_vdw, particle_set, rab, added, id_kind, &
+       is_full, cell, error)
     TYPE(neighbor_kind_pairs_type), POINTER  :: neighbor_kind_pair
     INTEGER, INTENT(IN)                      :: atom_a, atom_b
-    INTEGER, DIMENSION(:), POINTER           :: exclusion_list
+    INTEGER, DIMENSION(:), POINTER           :: list_exclude_ei, &
+                                                list_exclude_vdw
     TYPE(particle_type), DIMENSION(:), &
       POINTER                                :: particle_set
     REAL(KIND=dp), DIMENSION(3)              :: rab
@@ -224,47 +259,97 @@ CONTAINS
       routineP = moduleN//':'//routineN
     REAL(KIND=dp), PARAMETER :: eps_default = EPSILON(0.0_dp)*1.0E4_dp
 
-    INTEGER                                  :: new_size, old_size, stat
+    INTEGER                                  :: new_npairs, nexclude, npairs, &
+                                                old_npairs, stat
     INTEGER, DIMENSION(:), POINTER           :: new_id_kind
     INTEGER, DIMENSION(:, :), POINTER        :: new_list
-    LOGICAL                                  :: failure
+    LOGICAL                                  :: ex_ei, ex_vdw, failure, local
     REAL(KIND=dp), DIMENSION(3)              :: rabc
 
-    IF (ANY(exclusion_list==atom_b).AND.(.NOT.is_full)) THEN
-       ! Given an exclusion list only atoms connected within the shortest
-       ! periodic replica are assumed to be connected...
-       rabc  = pbc(particle_set(atom_b)%r - particle_set(atom_a)%r, cell)
-       IF ((ALL(ABS(rab-rabc)<eps_default))) THEN
-          added = .FALSE.
-          RETURN
-       END IF
+    ex_ei = ANY(list_exclude_ei==atom_b)
+    ex_vdw = ANY(list_exclude_vdw==atom_b)
+    local = .FALSE.
+    IF (ex_ei.OR.ex_vdw) THEN
+       ! check if this pair could correspond to a local interaction (bond, bend,
+       ! or torsion) to which the exclusion lists apply.
+       !
+       ! rab is the relative vector that may include some cell vectors. rabc is
+       ! the 'shortest' possible relative vector, i.e. cell vectors are
+       ! subtracted. When they are the same, rab corresponds to a local
+       ! interaction and the exclusion lists must be taken into account. This
+       ! check is only done if ex_ei and ex_vdw are .TRUE. to save some time.
+       rabc = pbc(rab, cell)
+       IF ((ALL(ABS(rab-rabc)<eps_default))) local = .TRUE.
+    END IF
+
+    ! In some cases the pair can be completely omitted.
+    IF (local.AND.ex_ei.AND.ex_vdw.AND.(.NOT.is_full)) THEN
+       added = .FALSE.
+       RETURN
     END IF
     added = .TRUE.
-    old_size=SIZE(neighbor_kind_pair%list,2)
 
-    IF (old_size==neighbor_kind_pair%npairs) THEN
+    ! If the interaction is not local, disable exclusion
+    IF (.NOT.local) THEN
+       ex_ei = .FALSE.
+       ex_vdw = .FALSE.
+    END IF
+
+    ! If exclusions matter, store the flags
+    IF (ex_ei.OR.ex_vdw) THEN
+       ! Allocate more memory for the exclusions if necessary.
+       nexclude = neighbor_kind_pair%nexclude
+       IF (nexclude==SIZE(neighbor_kind_pair%exclude_ei)) THEN
+          CALL reallocate(neighbor_kind_pair%exclude_ei, 1, INT(5+1.2*nexclude))
+          CALL reallocate(neighbor_kind_pair%exclude_vdw, 1, INT(5+1.2*nexclude))
+       END IF
+       nexclude = nexclude + 1
+       neighbor_kind_pair%exclude_ei(nexclude) = ex_ei
+       neighbor_kind_pair%exclude_vdw(nexclude) = ex_vdw
+       neighbor_kind_pair%nexclude = nexclude
+    ELSE
+       nexclude = HUGE(0)
+    END IF
+
+    ! Allocate more memory for the pair list if necessary.
+    old_npairs=SIZE(neighbor_kind_pair%list,2)
+    IF (old_npairs==neighbor_kind_pair%npairs) THEN
        failure = .FALSE.
-       new_size=INT(5+1.2*old_size) ! just a choice that will also grow for zero size arrays
+       ! just a choice that will also grow for zero size arrays:
+       new_npairs = INT(5+1.2*old_npairs)
        ! Pair Atoms Info
-       ALLOCATE(new_list(2,new_size),stat=stat)
+       ALLOCATE(new_list(2,new_npairs),stat=stat)
        CPPostcondition(stat==0,cp_failure_level,routineP,error,failure) 
-       new_list(1:2,1:old_size)=neighbor_kind_pair%list(1:2,1:old_size)
+       new_list(1:2,1:old_npairs)=neighbor_kind_pair%list(1:2,1:old_npairs)
        DEALLOCATE(neighbor_kind_pair%list,stat=stat)
        CPPostcondition(stat==0,cp_failure_level,routineP,error,failure)
        neighbor_kind_pair%list=>new_list
        ! Kind Info
-       ALLOCATE(new_id_kind(new_size),stat=stat)
+       ALLOCATE(new_id_kind(new_npairs),stat=stat)
        CPPostcondition(stat==0,cp_failure_level,routineP,error,failure) 
-       new_id_kind(1:old_size)=neighbor_kind_pair%id_kind(1:old_size)
+       new_id_kind(1:old_npairs)=neighbor_kind_pair%id_kind(1:old_npairs)
        DEALLOCATE(neighbor_kind_pair%id_kind,stat=stat)
        CPPostcondition(stat==0,cp_failure_level,routineP,error,failure)
        neighbor_kind_pair%id_kind=>new_id_kind
     ENDIF
     
-    neighbor_kind_pair%npairs=neighbor_kind_pair%npairs+1
-    neighbor_kind_pair%list(1,neighbor_kind_pair%npairs)=atom_a
-    neighbor_kind_pair%list(2,neighbor_kind_pair%npairs)=atom_b
-    neighbor_kind_pair%id_kind(neighbor_kind_pair%npairs)=id_kind
+    ! Store the pair ...
+    npairs = neighbor_kind_pair%npairs + 1
+    IF ((ex_ei.OR.ex_vdw).AND.(npairs>nexclude)) THEN
+       ! ... after the previous pair that had exclusion flags.
+       neighbor_kind_pair%list(1,npairs) = neighbor_kind_pair%list(1,nexclude)
+       neighbor_kind_pair%list(2,npairs) = neighbor_kind_pair%list(2,nexclude)
+       neighbor_kind_pair%id_kind(npairs) = neighbor_kind_pair%id_kind(nexclude)
+       neighbor_kind_pair%list(1,nexclude) = atom_a
+       neighbor_kind_pair%list(2,nexclude) = atom_b
+       neighbor_kind_pair%id_kind(nexclude) = id_kind
+    ELSE
+       ! ... at the end of the list.
+       neighbor_kind_pair%list(1,npairs) = atom_a
+       neighbor_kind_pair%list(2,npairs) = atom_b
+       neighbor_kind_pair%id_kind(npairs) = id_kind
+    END IF
+    neighbor_kind_pair%npairs = npairs
   END SUBROUTINE fist_neighbor_add
 
 END MODULE fist_neighbor_list_types

src/fist_neighbor_lists.F

@@ -79,7 +79,7 @@ CONTAINS
 ! *****************************************************************************
   SUBROUTINE build_fist_neighbor_lists(atomic_kind_set,particle_set,local_particles,&
        cell,r_max, r_minsq, nonbonded,para_env,build_from_scratch,geo_check,mm_section,&
-       pot_type,error)
+       full_nl,error)
 
     TYPE(atomic_kind_type), DIMENSION(:), &
       POINTER                                :: atomic_kind_set
@@ -94,7 +94,7 @@ CONTAINS
     LOGICAL, INTENT(IN)                      :: build_from_scratch, geo_check
     TYPE(section_vals_type), POINTER         :: mm_section
     LOGICAL, DIMENSION(:, :), OPTIONAL, &
-      POINTER                                :: pot_type
+      POINTER                                :: full_nl
     TYPE(cp_error_type), INTENT(inout)       :: error
 
     CHARACTER(LEN=*), PARAMETER :: routineN = 'build_fist_neighbor_lists', &
@@ -108,7 +108,7 @@ CONTAINS
                                                 present_local_particles, &
                                                 print_subcell_grid
     LOGICAL, DIMENSION(:), POINTER           :: skip_kind
-    LOGICAL, DIMENSION(:, :), POINTER        :: my_pot_type
+    LOGICAL, DIMENSION(:, :), POINTER        :: my_full_nl
     TYPE(atomic_kind_type), POINTER          :: atomic_kind
     TYPE(cp_logger_type), POINTER            :: logger
     TYPE(local_atoms_type), ALLOCATABLE, &
@@ -134,13 +134,13 @@ CONTAINS
     CPPostcondition(stat==0,cp_failure_level,routineP,error,failure)
     ALLOCATE (skip_kind(nkind),STAT=stat)
     CPPostcondition(stat==0,cp_failure_level,routineP,error,failure)
-    ! Pot_type
-    IF (PRESENT(pot_type)) THEN
-       my_pot_type => pot_type
+    ! full_nl
+    IF (PRESENT(full_nl)) THEN
+       my_full_nl => full_nl
     ELSE
-       ALLOCATE(my_pot_type(nkind,nkind),STAT=stat)
+       ALLOCATE(my_full_nl(nkind,nkind),STAT=stat)
        CPPostcondition(stat==0,cp_failure_level,routineP,error,failure)
-       my_pot_type = .FALSE.
+       my_full_nl = .FALSE.
     END IF
     ! Initialize the local data structures
     maxatom_local = 0
@@ -185,7 +185,7 @@ CONTAINS
     ! Build the nonbonded neighbor lists
     CALL build_neighbor_lists(nonbonded,particle_set,atom,cell,maxatom_local,&
          print_subcell_grid,output_unit,r_max,r_minsq, geo_check,"NONBONDED",&
-         skip_kind,my_pot_type,error)
+         skip_kind,my_full_nl,error)
 
     ! Sort the list according kinds for each cell
     CALL sort_neighbor_lists(nonbonded, nkind, error)
@@ -222,10 +222,10 @@ CONTAINS
           CPPostcondition(stat==0,cp_failure_level,routineP,error,failure)
        END IF
     END DO
-    IF (PRESENT(pot_type)) THEN
-       NULLIFY(my_pot_type)
+    IF (PRESENT(full_nl)) THEN
+       NULLIFY(my_full_nl)
     ELSE
-       DEALLOCATE(my_pot_type,STAT=stat)
+       DEALLOCATE(my_full_nl,STAT=stat)
        CPPostcondition(stat==0,cp_failure_level,routineP,error,failure)
     END IF
     DEALLOCATE (atom,STAT=stat)
@@ -564,19 +564,21 @@ CONTAINS
                    j1  = nkind - j1 + 1
                    id_kind = nkind00-(j1*(j1+1)/2)+i1
                    ! Store the pair
-                   CALL fist_neighbor_add(neighbor_kind_pair, atom_a, atom_b,&
-                        exclusion_list = particle_set(atom_a)%list_exclude_vdw,&
-                        particle_set=particle_set, rab=rab, added=added, id_kind=id_kind,&
-                        is_full=is_full,cell=cell,error=error)
+                   CALL fist_neighbor_add(neighbor_kind_pair, atom_a, atom_b, &
+                        list_exclude_ei=particle_set(atom_a)%list_exclude_ei, &
+                        list_exclude_vdw=particle_set(atom_a)%list_exclude_vdw, &
+                        particle_set=particle_set, rab=rab, added=added, &
+                        id_kind=id_kind, is_full=is_full, cell=cell, error=error)
                    ! This is to handle properly when interaction radius is larger than cell size
                    IF ((atom_a==atom_b).AND.(ik_start==0)) THEN
                       invcellmap = cellmap(-b_pi,-b_pj,-b_pk)
                       inv_neighbor_kind_pair => nonbonded%neighbor_kind_pairs(invcellmap)
                       rab = rab - 2.0_dp * cell_v
-                      CALL fist_neighbor_add(inv_neighbor_kind_pair, atom_a, atom_b,&
-                           exclusion_list = particle_set(atom_a)%list_exclude_vdw,&
-                           particle_set=particle_set, rab=rab, added=added, id_kind=id_kind,&
-                           is_full=is_full,cell=cell,error=error) 
+                      CALL fist_neighbor_add(inv_neighbor_kind_pair, atom_a, atom_b, &
+                           list_exclude_ei=particle_set(atom_a)%list_exclude_ei, &
+                           list_exclude_vdw=particle_set(atom_a)%list_exclude_vdw, &
+                           particle_set=particle_set, rab=rab, added=added, &
+                           id_kind=id_kind, is_full=is_full, cell=cell, error=error)
                    END IF
                    ! Check for too close hits
                    IF (added) THEN
@@ -771,48 +773,61 @@ CONTAINS
 
     INTEGER                                  :: handle, iab, id_kind, ikind, &
                                                 ipair, jkind, max_alloc_size, &
-                                                npairs, stat, tmp
+                                                nexclude, npairs, stat, tmp
     INTEGER, ALLOCATABLE, DIMENSION(:)       :: indj
     INTEGER, DIMENSION(:), POINTER           :: work
-    INTEGER, DIMENSION(:, :), POINTER        :: ab_work
+    INTEGER, DIMENSION(:, :), POINTER        :: list_copy
     LOGICAL                                  :: failure
     TYPE(neighbor_kind_pairs_type), POINTER  :: neighbor_kind_pair
 
     failure = .FALSE.
     NULLIFY(neighbor_kind_pair)
     CALL timeset(routineN,handle)
-    max_alloc_size = nkinds*(nkinds+1)/2
-    ALLOCATE(indj(max_alloc_size),stat=stat)
+    ! define a lookup table to get jkind for a given id_kind
+    ALLOCATE(indj(nkinds*(nkinds+1)/2),stat=stat)
     CPPostcondition(stat==0,cp_failure_level,routineP,error,failure)
     id_kind = 0
-    Ext_Loop: DO jkind = 1, nkinds
+    DO jkind = 1, nkinds
        DO ikind = jkind, nkinds
           id_kind = id_kind + 1
           indj(id_kind)=jkind
        END DO
-    END DO Ext_Loop
+    END DO
+    ! loop over all nlists and sort the pairs within each list.
     DO iab=1, nonbonded%nlists
        neighbor_kind_pair => nonbonded%neighbor_kind_pairs(iab)
        npairs = neighbor_kind_pair%npairs
+       nexclude = neighbor_kind_pair%nexclude
        IF (npairs/=0) THEN 
-          ALLOCATE(work(1:npairs),stat=stat)
+          ! 1) Sort the atom pairs by id_kind. Atoms with exclusion flags are
+          !    not touched.
+          ALLOCATE(work(1:npairs-nexclude),stat=stat)
           CPPostcondition(stat==0,cp_failure_level,routineP,error,failure)
-          ALLOCATE(ab_work(2,1:npairs),stat=stat)
+          ALLOCATE(list_copy(2,1:npairs-nexclude),stat=stat)
           CPPostcondition(stat==0,cp_failure_level,routineP,error,failure)
-          DO ipair = 1, npairs
-             ab_work(1,ipair) = neighbor_kind_pair%list(1,ipair)
-             ab_work(2,ipair) = neighbor_kind_pair%list(2,ipair)
-          END DO
-          CALL sort(neighbor_kind_pair%id_kind,npairs,work)
-          ! Remap atoms
-          DO ipair = 1, npairs
-             tmp = work(ipair)
-             neighbor_kind_pair%list(1,ipair) = ab_work(1,tmp)
-             neighbor_kind_pair%list(2,ipair) = ab_work(2,tmp)
+          ! Copy of the pair list is required to perform the permutation below
+          ! correctly.
+          list_copy = neighbor_kind_pair%list(:,nexclude+1:npairs)
+          CALL sort(neighbor_kind_pair%id_kind(nexclude+1:npairs),npairs-nexclude,work)
+          ! Reorder atoms using the same permutation that was used to sort
+          ! the array id_kind.
+          DO ipair = nexclude+1, npairs
+             tmp = work(ipair-nexclude)
+             neighbor_kind_pair%list(1,ipair) = list_copy(1,tmp)
+             neighbor_kind_pair%list(2,ipair) = list_copy(2,tmp)
           END DO
           DEALLOCATE(work,stat=stat)
           CPPostcondition(stat==0,cp_failure_level,routineP,error,failure)
-          DEALLOCATE(ab_work,stat=stat)
+          DEALLOCATE(list_copy,stat=stat)
+          ! 2) determine the intervals (groups) in the pair list that correspond
+          !    to a certain id_kind. also store the corresponding ikind and
+          !    jkind. Note that this part does not assume ikind to be sorted,
+          !    but it only makes sense when contiguous blobs of the same ikind
+          !    are present.
+          ! Allocate sufficient memory in case all pairs of atom kinds are
+          ! present, and also provide storage for the pairs with exclusion
+          ! flags, which are unsorted.
+          max_alloc_size = nkinds*(nkinds+1)/2 + nexclude
           CPPostcondition(stat==0,cp_failure_level,routineP,error,failure)
           IF (ASSOCIATED(neighbor_kind_pair%grp_kind_start)) THEN
              DEALLOCATE(neighbor_kind_pair%grp_kind_start,stat=stat)
@@ -832,32 +847,36 @@ CONTAINS
           END IF
           ALLOCATE(neighbor_kind_pair%ij_kind(2,max_alloc_size),stat=stat)
           CPPostcondition(stat==0,cp_failure_level,routineP,error,failure)
+          ! Start the first interval.
           ipair = 1 
           neighbor_kind_pair%ngrp_kind = 1
           neighbor_kind_pair%grp_kind_start(neighbor_kind_pair%ngrp_kind)=ipair
-          jkind = indj(neighbor_kind_pair%id_kind(ipair))
+          ! Get ikind and jkind corresponding to id_kind.
+          id_kind = neighbor_kind_pair%id_kind(ipair)
+          jkind = indj(id_kind)
           tmp   = nkinds - jkind
-          ikind = nkinds + neighbor_kind_pair%id_kind(ipair) - max_alloc_size +&
-               (tmp*(tmp+1)/2)
+          ikind = nkinds + id_kind - nkinds*(nkinds+1)/2 + (tmp*(tmp+1)/2)
           neighbor_kind_pair%ij_kind(1,neighbor_kind_pair%ngrp_kind) = ikind
           neighbor_kind_pair%ij_kind(2,neighbor_kind_pair%ngrp_kind) = jkind
-          ! Define groups
+          ! Define the remaining intervals.
           DO ipair = 2, npairs
              IF (neighbor_kind_pair%id_kind(ipair)/=neighbor_kind_pair%id_kind(ipair-1)) THEN
                 neighbor_kind_pair%grp_kind_end(neighbor_kind_pair%ngrp_kind) = ipair-1
                 neighbor_kind_pair%ngrp_kind = neighbor_kind_pair%ngrp_kind + 1
                 neighbor_kind_pair%grp_kind_start(neighbor_kind_pair%ngrp_kind)=ipair
-                ! 
-                jkind = indj(neighbor_kind_pair%id_kind(ipair))
+                ! Get ikind and jkind corresponding to id_kind.
+                id_kind = neighbor_kind_pair%id_kind(ipair)
+                jkind = indj(id_kind)
                 tmp   = nkinds - jkind
-                ikind = nkinds + neighbor_kind_pair%id_kind(ipair) - max_alloc_size +&
-                     (tmp*(tmp+1)/2)
+                ikind = nkinds + id_kind - nkinds*(nkinds+1)/2 + (tmp*(tmp+1)/2)
                 neighbor_kind_pair%ij_kind(1,neighbor_kind_pair%ngrp_kind) = ikind
                 neighbor_kind_pair%ij_kind(2,neighbor_kind_pair%ngrp_kind) = jkind
              END IF
           END DO
+          ! Finish the last interval.
           neighbor_kind_pair%grp_kind_end(neighbor_kind_pair%ngrp_kind) = npairs
-          ! Get the real size..
+          ! Reduce the grp arrays to the actual size because not all pairs of
+          ! atom types have to be present in this pair list.
           CALL reallocate(neighbor_kind_pair%grp_kind_start,1,neighbor_kind_pair%ngrp_kind)
           CALL reallocate(neighbor_kind_pair%grp_kind_end,  1,neighbor_kind_pair%ngrp_kind)
           CALL reallocate(neighbor_kind_pair%ij_kind,   1,2,1,neighbor_kind_pair%ngrp_kind)

src/fist_nonbond_force.F

@@ -89,7 +89,8 @@ CONTAINS
       ipair, istart, kind_a, kind_b, nkinds, npairs, shell_a, shell_b, &
       shell_type
     INTEGER, DIMENSION(:, :), POINTER        :: list
-    LOGICAL                                  :: all_terms, do_multipoles, &
+    LOGICAL                                  :: all_terms, do_ei, &
+                                                do_multipoles, do_vdw, &
                                                 failure, full_nl, &
                                                 shell_present
     REAL(KIND=dp) :: alpha, energy, fac, fac_kind, fscalar, mm_radius, &
@@ -210,8 +211,16 @@ CONTAINS
              atom_a = list(1,ipair)
              atom_b = list(2,ipair)
              fac    = fac_kind
-
              IF ((.NOT.full_nl).AND.(atom_a==atom_b)) fac = fac*0.5_dp
+             ! decide which interactions to compute
+             do_ei = (.NOT. do_multipoles)
+             do_vdw = .TRUE.
+             IF (ipair <= neighbor_kind_pair%nexclude) THEN
+                do_ei = do_ei .AND. (.NOT. neighbor_kind_pair%exclude_ei(ipair))
+                do_vdw = .NOT. neighbor_kind_pair%exclude_vdw(ipair)
+             END IF
+
+             ! compute the relative vector(s) for this pair
              IF (shell_type/=nosh_nosh) THEN
                 ! do shell
                 all_terms = .TRUE.
@@ -265,58 +274,61 @@ CONTAINS
              END IF
              rab_com  = rab_com + cell_v
              rab2_com = rab_com(1)**2 + rab_com(2)**2 + rab_com(3)**2
+
+             ! compute the interactions
              IF (shell_type/=nosh_nosh) THEN
                 ! do shell
                 IF (rab2_com <= rab2_max .AND. all_terms) THEN
-                   ! SHELL MODEL
-                   ! core-core or core-ion/ion-core: Coulomb only
-                   rab = rab_list(:,1)
-                   rab2 = rab2_list(1)
-                   fscalar = 0.0_dp
-                   IF (shell_a == 0) THEN
-                      ! atom a is a plain ion and can have mm_radius_a > 0
-                      energy = potential_coulomb(rab2, fscalar, &
-                               qeff_a*qcore_b, ewald_type, alpha, &
-                               mm_radius_a, &
-                               ei_interaction_cutoffs(2, kind_a, kind_b))
-                   ELSE IF (shell_b == 0) THEN
-                      ! atom b is a plain ion and can have mm_radius_b > 0
-                      energy = potential_coulomb(rab2, fscalar, &
-                               qcore_a*qeff_b, ewald_type, alpha, &
-                               mm_radius_b, &
-                               ei_interaction_cutoffs(2, kind_b, kind_a))
-                   ELSE
-                      ! core-core interaction is always pure point charge
-                      energy = potential_coulomb(rab2, fscalar, &
-                               qcore_a*qcore_b, ewald_type, alpha, 0.0_dp, &
-                               ei_interaction_cutoffs(1, kind_a, kind_b))
-                   END IF
-                   pot_nonbond = pot_nonbond + energy*fac
-                   fscalar = fscalar*fac
-                   fr(1) = fscalar*rab(1)
-                   fr(2) = fscalar*rab(2)
-                   fr(3) = fscalar*rab(3)
+                   IF (do_ei) THEN
+                      ! core-core or core-ion/ion-core: Coulomb only
+                      rab = rab_list(:,1)
+                      rab2 = rab2_list(1)
+                      fscalar = 0.0_dp
+                      IF (shell_a == 0) THEN
+                         ! atom a is a plain ion and can have mm_radius_a > 0
+                         energy = potential_coulomb(rab2, fscalar, &
+                                  qeff_a*qcore_b, ewald_type, alpha, &
+                                  mm_radius_a, &
+                                  ei_interaction_cutoffs(2, kind_a, kind_b))
+                      ELSE IF (shell_b == 0) THEN
+                         ! atom b is a plain ion and can have mm_radius_b > 0
+                         energy = potential_coulomb(rab2, fscalar, &
+                                  qcore_a*qeff_b, ewald_type, alpha, &
+                                  mm_radius_b, &
+                                  ei_interaction_cutoffs(2, kind_b, kind_a))
+                      ELSE
+                         ! core-core interaction is always pure point charge
+                         energy = potential_coulomb(rab2, fscalar, &
+                                  qcore_a*qcore_b, ewald_type, alpha, 0.0_dp, &
+                                  ei_interaction_cutoffs(1, kind_a, kind_b))
+                      END IF
+                      pot_nonbond = pot_nonbond + energy*fac
+                      fscalar = fscalar*fac
+                      fr(1) = fscalar*rab(1)
+                      fr(2) = fscalar*rab(2)
+                      fr(3) = fscalar*rab(3)
 
-                   IF(shell_a /= 0 ) THEN
-                      fcore_nonbond(1,shell_a) = fcore_nonbond(1,shell_a) - fr(1)
-                      fcore_nonbond(2,shell_a) = fcore_nonbond(2,shell_a) - fr(2)
-                      fcore_nonbond(3,shell_a) = fcore_nonbond(3,shell_a) - fr(3)
-                   ELSE
-                      f_nonbond(1,atom_a) = f_nonbond(1,atom_a) - fr(1)
-                      f_nonbond(2,atom_a) = f_nonbond(2,atom_a) - fr(2)
-                      f_nonbond(3,atom_a) = f_nonbond(3,atom_a) - fr(3)
-                      CPPostcondition(shell_b/=0,cp_failure_level,routineP,error,failure)
-                   END IF
+                      IF(shell_a /= 0 ) THEN
+                         fcore_nonbond(1,shell_a) = fcore_nonbond(1,shell_a) - fr(1)
+                         fcore_nonbond(2,shell_a) = fcore_nonbond(2,shell_a) - fr(2)
+                         fcore_nonbond(3,shell_a) = fcore_nonbond(3,shell_a) - fr(3)
+                      ELSE
+                         f_nonbond(1,atom_a) = f_nonbond(1,atom_a) - fr(1)
+                         f_nonbond(2,atom_a) = f_nonbond(2,atom_a) - fr(2)
+                         f_nonbond(3,atom_a) = f_nonbond(3,atom_a) - fr(3)
+                         CPPostcondition(shell_b/=0,cp_failure_level,routineP,error,failure)
+                      END IF
 
-                   IF(shell_b /= 0 ) THEN
-                      fcore_nonbond(1,shell_b) = fcore_nonbond(1,shell_b) + fr(1)
-                      fcore_nonbond(2,shell_b) = fcore_nonbond(2,shell_b) + fr(2)
-                      fcore_nonbond(3,shell_b) = fcore_nonbond(3,shell_b) + fr(3)
-                   ELSE
-                      f_nonbond(1,atom_b) = f_nonbond(1,atom_b) + fr(1)
-                      f_nonbond(2,atom_b) = f_nonbond(2,atom_b) + fr(2)
-                      f_nonbond(3,atom_b) = f_nonbond(3,atom_b) + fr(3)
-                      CPPostcondition(shell_a/=0,cp_failure_level,routineP,error,failure)
+                      IF(shell_b /= 0 ) THEN
+                         fcore_nonbond(1,shell_b) = fcore_nonbond(1,shell_b) + fr(1)
+                         fcore_nonbond(2,shell_b) = fcore_nonbond(2,shell_b) + fr(2)
+                         fcore_nonbond(3,shell_b) = fcore_nonbond(3,shell_b) + fr(3)
+                      ELSE
+                         f_nonbond(1,atom_b) = f_nonbond(1,atom_b) + fr(1)
+                         f_nonbond(2,atom_b) = f_nonbond(2,atom_b) + fr(2)
+                         f_nonbond(3,atom_b) = f_nonbond(3,atom_b) + fr(3)
+                         CPPostcondition(shell_a/=0,cp_failure_level,routineP,error,failure)
+                      END IF
                    END IF
 
                    IF (use_virial) THEN
@@ -335,12 +347,19 @@ CONTAINS
                       ! shell-shell : VDW + Coulomb
                       rab  = rab_list(:,4)
                       rab2 = rab2_list(4)
-                      energy = potential_s(spline_data,rab2,fscalar,spl_f,logger)
-                      pot_nonbond = pot_nonbond + energy*fac
-                      energy = potential_coulomb(rab2, fscalar, &
-                               qshell_a*qshell_b, ewald_type, alpha, mm_radius, &
-                               ei_interaction_cutoffs(3, kind_a, kind_b))
-                      pot_nonbond = pot_nonbond + energy*fac
+                      fscalar = 0.0_dp
+                      energy = 0.0_dp
+                      IF (do_vdw) THEN
+                         energy = potential_s(spline_data,rab2,fscalar,spl_f,logger)
+                         pot_nonbond = pot_nonbond + energy*fac
+                      END IF
+                      IF (do_ei) THEN
+                         ! note that potential_coulomb increments fscalar
+                         energy = potential_coulomb(rab2, fscalar, &
+                                  qshell_a*qshell_b, ewald_type, alpha, mm_radius, &
+                                  ei_interaction_cutoffs(3, kind_a, kind_b))
+                         pot_nonbond = pot_nonbond + energy*fac
+                      END IF
                       fscalar = fscalar * fac
                       fr(1) = fscalar*rab(1)
                       fr(2) = fscalar*rab(2)
@@ -362,78 +381,86 @@ CONTAINS
                          pv_com(3,2) = pv_com(3,2) + rab(3) * fr(2)
                          pv_com(3,3) = pv_com(3,3) + rab(3) * fr(3)
                       END IF
-          
-                      ! core-shell : Coulomb only
-                      rab  = rab_list(:,2)
-                      rab2 = rab2_list(2)
-                      fscalar = 0.0_dp
-                      ! swap kind_a and kind_b to get the right cutoff
-                      energy = potential_coulomb(rab2, fscalar, &
-                               qcore_a*qshell_b, ewald_type, alpha, mm_radius_b, &
-                               ei_interaction_cutoffs(2, kind_b, kind_a))
-                      fscalar = fscalar * fac
-                      pot_nonbond = pot_nonbond + energy*fac
-                      fscalar = fscalar*fac
-                      fr(1) = fscalar*rab(1)
-                      fr(2) = fscalar*rab(2)
-                      fr(3) = fscalar*rab(3)
-                      fcore_nonbond(1,shell_a) = fcore_nonbond(1,shell_a) - fr(1)
-                      fcore_nonbond(2,shell_a) = fcore_nonbond(2,shell_a) - fr(2)
-                      fcore_nonbond(3,shell_a) = fcore_nonbond(3,shell_a) - fr(3)
-                      fshell_nonbond(1,shell_b) = fshell_nonbond(1,shell_b) + fr(1)
-                      fshell_nonbond(2,shell_b) = fshell_nonbond(2,shell_b) + fr(2)
-                      fshell_nonbond(3,shell_b) = fshell_nonbond(3,shell_b) + fr(3)
-                      IF (use_virial) THEN
-                         pv_com(1,1) = pv_com(1,1) + rab(1) * fr(1)
-                         pv_com(1,2) = pv_com(1,2) + rab(1) * fr(2)
-                         pv_com(1,3) = pv_com(1,3) + rab(1) * fr(3)
-                         pv_com(2,1) = pv_com(2,1) + rab(2) * fr(1)
-                         pv_com(2,2) = pv_com(2,2) + rab(2) * fr(2)
-                         pv_com(2,3) = pv_com(2,3) + rab(2) * fr(3)
-                         pv_com(3,1) = pv_com(3,1) + rab(3) * fr(1)
-                         pv_com(3,2) = pv_com(3,2) + rab(3) * fr(2)
-                         pv_com(3,3) = pv_com(3,3) + rab(3) * fr(3)
-                      END IF
-                      
-                      ! shell-core : Coulomb only
-                      rab  = rab_list(:,3)
-                      rab2 = rab2_list(3)
-                      fscalar = 0.0_dp
-                      energy = potential_coulomb(rab2, fscalar, &
-                               qshell_a*qcore_b, ewald_type, alpha, mm_radius_a, &
-                               ei_interaction_cutoffs(2, kind_a, kind_b))
-                      pot_nonbond = pot_nonbond + energy*fac
-                      fscalar = fscalar * fac
-                      fr(1) = fscalar*rab(1)
-                      fr(2) = fscalar*rab(2)
-                      fr(3) = fscalar*rab(3)
-                      fshell_nonbond(1,shell_a) = fshell_nonbond(1,shell_a) - fr(1)
-                      fshell_nonbond(2,shell_a) = fshell_nonbond(2,shell_a) - fr(2)
-                      fshell_nonbond(3,shell_a) = fshell_nonbond(3,shell_a) - fr(3)
-                      fcore_nonbond(1,shell_b) = fcore_nonbond(1,shell_b) + fr(1)
-                      fcore_nonbond(2,shell_b) = fcore_nonbond(2,shell_b) + fr(2)
-                      fcore_nonbond(3,shell_b) = fcore_nonbond(3,shell_b) + fr(3)
-                      IF (use_virial) THEN
-                         pv_com(1,1) = pv_com(1,1) + rab(1) * fr(1)
-                         pv_com(1,2) = pv_com(1,2) + rab(1) * fr(2)
-                         pv_com(1,3) = pv_com(1,3) + rab(1) * fr(3)
-                         pv_com(2,1) = pv_com(2,1) + rab(2) * fr(1)
-                         pv_com(2,2) = pv_com(2,2) + rab(2) * fr(2)
-                         pv_com(2,3) = pv_com(2,3) + rab(2) * fr(3)
-                         pv_com(3,1) = pv_com(3,1) + rab(3) * fr(1)
-                         pv_com(3,2) = pv_com(3,2) + rab(3) * fr(2)
-                         pv_com(3,3) = pv_com(3,3) + rab(3) * fr(3)
+
+                      IF (do_ei) THEN
+                         ! core-shell : Coulomb only
+                         rab  = rab_list(:,2)
+                         rab2 = rab2_list(2)
+                         fscalar = 0.0_dp
+                         ! swap kind_a and kind_b to get the right cutoff
+                         energy = potential_coulomb(rab2, fscalar, &
+                                  qcore_a*qshell_b, ewald_type, alpha, mm_radius_b, &
+                                  ei_interaction_cutoffs(2, kind_b, kind_a))
+                         pot_nonbond = pot_nonbond + energy*fac
+                         fscalar = fscalar * fac
+                         fr(1) = fscalar*rab(1)
+                         fr(2) = fscalar*rab(2)
+                         fr(3) = fscalar*rab(3)
+                         fcore_nonbond(1,shell_a) = fcore_nonbond(1,shell_a) - fr(1)
+                         fcore_nonbond(2,shell_a) = fcore_nonbond(2,shell_a) - fr(2)
+                         fcore_nonbond(3,shell_a) = fcore_nonbond(3,shell_a) - fr(3)
+                         fshell_nonbond(1,shell_b) = fshell_nonbond(1,shell_b) + fr(1)
+                         fshell_nonbond(2,shell_b) = fshell_nonbond(2,shell_b) + fr(2)
+                         fshell_nonbond(3,shell_b) = fshell_nonbond(3,shell_b) + fr(3)
+                         IF (use_virial) THEN
+                            pv_com(1,1) = pv_com(1,1) + rab(1) * fr(1)
+                            pv_com(1,2) = pv_com(1,2) + rab(1) * fr(2)
+                            pv_com(1,3) = pv_com(1,3) + rab(1) * fr(3)
+                            pv_com(2,1) = pv_com(2,1) + rab(2) * fr(1)
+                            pv_com(2,2) = pv_com(2,2) + rab(2) * fr(2)
+                            pv_com(2,3) = pv_com(2,3) + rab(2) * fr(3)
+                            pv_com(3,1) = pv_com(3,1) + rab(3) * fr(1)
+                            pv_com(3,2) = pv_com(3,2) + rab(3) * fr(2)
+                            pv_com(3,3) = pv_com(3,3) + rab(3) * fr(3)
+                         END IF
+
+                         ! shell-core : Coulomb only
+                         rab  = rab_list(:,3)
+                         rab2 = rab2_list(3)
+                         fscalar = 0.0_dp
+                         energy = potential_coulomb(rab2, fscalar, &
+                                  qshell_a*qcore_b, ewald_type, alpha, mm_radius_a, &
+                                  ei_interaction_cutoffs(2, kind_a, kind_b))
+                         pot_nonbond = pot_nonbond + energy*fac
+                         fscalar = fscalar * fac
+                         fr(1) = fscalar*rab(1)
+                         fr(2) = fscalar*rab(2)
+                         fr(3) = fscalar*rab(3)
+                         fshell_nonbond(1,shell_a) = fshell_nonbond(1,shell_a) - fr(1)
+                         fshell_nonbond(2,shell_a) = fshell_nonbond(2,shell_a) - fr(2)
+                         fshell_nonbond(3,shell_a) = fshell_nonbond(3,shell_a) - fr(3)
+                         fcore_nonbond(1,shell_b) = fcore_nonbond(1,shell_b) + fr(1)
+                         fcore_nonbond(2,shell_b) = fcore_nonbond(2,shell_b) + fr(2)
+                         fcore_nonbond(3,shell_b) = fcore_nonbond(3,shell_b) + fr(3)
+                         IF (use_virial) THEN
+                            pv_com(1,1) = pv_com(1,1) + rab(1) * fr(1)
+                            pv_com(1,2) = pv_com(1,2) + rab(1) * fr(2)
+                            pv_com(1,3) = pv_com(1,3) + rab(1) * fr(3)
+                            pv_com(2,1) = pv_com(2,1) + rab(2) * fr(1)
+                            pv_com(2,2) = pv_com(2,2) + rab(2) * fr(2)
+                            pv_com(2,3) = pv_com(2,3) + rab(2) * fr(3)
+                            pv_com(3,1) = pv_com(3,1) + rab(3) * fr(1)
+                            pv_com(3,2) = pv_com(3,2) + rab(3) * fr(2)
+                            pv_com(3,3) = pv_com(3,3) + rab(3) * fr(3)
+                         END IF
                       END IF
                    ELSE IF ((shell_type==nosh_sh) .AND. (shell_a==0)) THEN
                       ! ion-shell : VDW + Coulomb
                       rab = rab_list(:,4)
                       rab2 = rab2_list(4)
-                      energy = potential_s(spline_data,rab2,fscalar,spl_f,logger)
-                      pot_nonbond = pot_nonbond + energy*fac
-                      energy = potential_coulomb(rab2, fscalar, &
-                               qeff_a*qshell_b, ewald_type, alpha, mm_radius, &
-                               ei_interaction_cutoffs(3, kind_a, kind_b))
-                      pot_nonbond = pot_nonbond + energy*fac
+                      energy = 0.0_dp
+                      fscalar = 0.0_dp
+                      IF (do_vdw) THEN
+                         energy = potential_s(spline_data,rab2,fscalar,spl_f,logger)
+                         pot_nonbond = pot_nonbond + energy*fac
+                      END IF
+                      IF (do_ei) THEN
+                         ! note that potential_coulomb increments fscalar
+                         energy = potential_coulomb(rab2, fscalar, &
+                                  qeff_a*qshell_b, ewald_type, alpha, mm_radius, &
+                                  ei_interaction_cutoffs(3, kind_a, kind_b))
+                         pot_nonbond = pot_nonbond + energy*fac
+                      END IF
                       fscalar = fscalar * fac
                       fr(1) = fscalar*rab(1)
                       fr(2) = fscalar*rab(2)
@@ -459,12 +486,19 @@ CONTAINS
                       ! shell-ion : VDW + Coulomb
                       rab = rab_list(:,4)
                       rab2 = rab2_list(4)
-                      energy = potential_s(spline_data,rab2,fscalar,spl_f,logger)
-                      pot_nonbond = pot_nonbond + energy*fac
-                      energy = potential_coulomb(rab2, fscalar, &
-                               qshell_a*qeff_b, ewald_type, alpha, mm_radius, &
-                               ei_interaction_cutoffs(3, kind_a, kind_b))
-                      pot_nonbond = pot_nonbond + energy*fac
+                      energy = 0.0_dp
+                      fscalar = 0.0_dp
+                      IF (do_vdw) THEN
+                         energy = potential_s(spline_data,rab2,fscalar,spl_f,logger)
+                         pot_nonbond = pot_nonbond + energy*fac
+                      END IF
+                      IF (do_ei) THEN
+                         ! note that potential_coulomb increments fscalar
+                         energy = potential_coulomb(rab2, fscalar, &
+                                  qshell_a*qeff_b, ewald_type, alpha, mm_radius, &
+                                  ei_interaction_cutoffs(3, kind_a, kind_b))
+                         pot_nonbond = pot_nonbond + energy*fac
+                      END IF
                       fscalar = fscalar * fac
                       fr(1) = fscalar*rab(1)
                       fr(2) = fscalar*rab(2)
@@ -505,9 +539,14 @@ CONTAINS
                    ! Ion-Ion: no shell model, VDW + coulomb
                    rab  = rab_com
                    rab2 = rab2_com
-                   energy = potential_s(spline_data,rab2,fscalar,spl_f,logger)
-                   pot_nonbond = pot_nonbond + energy*fac
-                   IF (.NOT.do_multipoles) THEN
+                   energy = 0.0_dp
+                   fscalar = 0.0_dp
+                   IF (do_vdw) THEN
+                      energy = potential_s(spline_data,rab2,fscalar,spl_f,logger)
+                      pot_nonbond = pot_nonbond + energy*fac
+                   END IF
+                   IF (do_ei) THEN
+                      ! note that potential_coulomb increments fscalar
                       energy = potential_coulomb(rab2, fscalar, qeff_a*qeff_b, &
                                ewald_type, alpha, mm_radius, &
                                ei_interaction_cutoffs(3, kind_a, kind_b))

tests/Fist/regtest-14/TEST_FILES_RESET

@@ -18,3 +18,10 @@ argon-gle_r.inp
 12_exvdw_12_exei_list_2.inp
 12_exvdw_12_exei_list_empty.inp
 lamol.inp
+# different ei and vdw exclusion lists started working
+11_exvdw_12_exei.inp
+12_exvdw_12_exei_list_1_check.inp
+12_exvdw_12_exei_list_1.inp
+12_exvdw_12_exei_list_2_c.inp
+12_exvdw_12_exei_list_2.inp
+

tests/Fist/regtest-7/TEST_FILES_RESET

@@ -243,3 +243,6 @@ uo2_shell_nvt_shnosemass_r.inp
 uo2_shell_nvt_shnose_r.inp
 uo2_shell_nvt_tkind_1.inp
 uo2_shell_nvt_tkind.inp
+# Fixed a typo in fist_nonbond_force
+uo2_nvt-1.inp
+uo2_nvt.inp

tests/Fist/regtest-excl-G/TEST_FILES

@@ -0,0 +1,70 @@
+# runs are executed in the same order as in this file
+# the second field tells which test should be run in order to compare with the last available output
+# e.g. 0 means do not compare anything, running is enough
+#      1 compares the last total energy in the file
+#      for details see cp2k/tools/do_regtest
+#
+ethanol_both_rcut10.0_e1-1_v1-1___G.inp 11
+ethanol_both_rcut10.0_e1-1_v1-1_R_G.inp 11
+ethanol_both_rcut10.0_e1-1_v1-1_RSG.inp 11
+ethanol_both_rcut10.0_e1-1_v1-1__SG.inp 11
+ethanol_both_rcut10.0_e1-1_v1-2___G.inp 11
+ethanol_both_rcut10.0_e1-1_v1-2_R_G.inp 11
+ethanol_both_rcut10.0_e1-1_v1-2_RSG.inp 11
+ethanol_both_rcut10.0_e1-1_v1-2__SG.inp 11
+ethanol_both_rcut10.0_e1-1_v1-3___G.inp 11
+ethanol_both_rcut10.0_e1-1_v1-3_R_G.inp 11
+ethanol_both_rcut10.0_e1-1_v1-3_RSG.inp 11
+ethanol_both_rcut10.0_e1-1_v1-3__SG.inp 11
+ethanol_both_rcut10.0_e1-1_v1-4___G.inp 11
+ethanol_both_rcut10.0_e1-1_v1-4_R_G.inp 11
+ethanol_both_rcut10.0_e1-1_v1-4_RSG.inp 11
+ethanol_both_rcut10.0_e1-1_v1-4__SG.inp 11
+ethanol_both_rcut10.0_e1-2_v1-1___G.inp 11
+ethanol_both_rcut10.0_e1-2_v1-1_R_G.inp 11
+ethanol_both_rcut10.0_e1-2_v1-1_RSG.inp 11
+ethanol_both_rcut10.0_e1-2_v1-1__SG.inp 11
+ethanol_both_rcut10.0_e1-2_v1-2___G.inp 11
+ethanol_both_rcut10.0_e1-2_v1-2_R_G.inp 11
+ethanol_both_rcut10.0_e1-2_v1-2_RSG.inp 11
+ethanol_both_rcut10.0_e1-2_v1-2__SG.inp 11
+ethanol_both_rcut10.0_e1-2_v1-3___G.inp 11
+ethanol_both_rcut10.0_e1-2_v1-3_R_G.inp 11
+ethanol_both_rcut10.0_e1-2_v1-3_RSG.inp 11
+ethanol_both_rcut10.0_e1-2_v1-3__SG.inp 11
+ethanol_both_rcut10.0_e1-2_v1-4___G.inp 11
+ethanol_both_rcut10.0_e1-2_v1-4_R_G.inp 11
+ethanol_both_rcut10.0_e1-2_v1-4_RSG.inp 11
+ethanol_both_rcut10.0_e1-2_v1-4__SG.inp 11
+ethanol_both_rcut10.0_e1-3_v1-1___G.inp 11
+ethanol_both_rcut10.0_e1-3_v1-1_R_G.inp 11
+ethanol_both_rcut10.0_e1-3_v1-1_RSG.inp 11
+ethanol_both_rcut10.0_e1-3_v1-1__SG.inp 11
+ethanol_both_rcut10.0_e1-3_v1-2___G.inp 11
+ethanol_both_rcut10.0_e1-3_v1-2_R_G.inp 11
+ethanol_both_rcut10.0_e1-3_v1-2_RSG.inp 11
+ethanol_both_rcut10.0_e1-3_v1-2__SG.inp 11
+ethanol_both_rcut10.0_e1-3_v1-3___G.inp 11
+ethanol_both_rcut10.0_e1-3_v1-3_R_G.inp 11
+ethanol_both_rcut10.0_e1-3_v1-3_RSG.inp 11
+ethanol_both_rcut10.0_e1-3_v1-3__SG.inp 11
+ethanol_both_rcut10.0_e1-3_v1-4___G.inp 11
+ethanol_both_rcut10.0_e1-3_v1-4_R_G.inp 11
+ethanol_both_rcut10.0_e1-3_v1-4_RSG.inp 11
+ethanol_both_rcut10.0_e1-3_v1-4__SG.inp 11
+ethanol_both_rcut10.0_e1-4_v1-1___G.inp 11
+ethanol_both_rcut10.0_e1-4_v1-1_R_G.inp 11
+ethanol_both_rcut10.0_e1-4_v1-1_RSG.inp 11
+ethanol_both_rcut10.0_e1-4_v1-1__SG.inp 11
+ethanol_both_rcut10.0_e1-4_v1-2___G.inp 11
+ethanol_both_rcut10.0_e1-4_v1-2_R_G.inp 11
+ethanol_both_rcut10.0_e1-4_v1-2_RSG.inp 11
+ethanol_both_rcut10.0_e1-4_v1-2__SG.inp 11
+ethanol_both_rcut10.0_e1-4_v1-3___G.inp 11
+ethanol_both_rcut10.0_e1-4_v1-3_R_G.inp 11
+ethanol_both_rcut10.0_e1-4_v1-3_RSG.inp 11
+ethanol_both_rcut10.0_e1-4_v1-3__SG.inp 11
+ethanol_both_rcut10.0_e1-4_v1-4___G.inp 11
+ethanol_both_rcut10.0_e1-4_v1-4_R_G.inp 11
+ethanol_both_rcut10.0_e1-4_v1-4_RSG.inp 11
+ethanol_both_rcut10.0_e1-4_v1-4__SG.inp 11

tests/Fist/regtest-excl-G/TEST_FILES_RESET

@@ -0,0 +1,2 @@
+#
+# just add file names for which the reference needs to be reset below, with some comment

tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-1_RSG.inp

@@ -0,0 +1,224 @@
+# The expected energy for this input is -0.0410889563051.
+&GLOBAL
+  PRINT_LEVEL MEDIUM
+  PROJECT_NAME ethanol_both_rcut10.0_e1-1_v1-1_RSG
+  RUN_TYPE energy
+&END GLOBAL
+&FORCE_EVAL
+  METHOD FIST
+  &MM
+   &FORCEFIELD
+     &SPLINE
+       EMAX_SPLINE 200.0
+       EMAX_ACCURACY 100.0
+       EPS_SPLINE 1.0E-8
+       RCUT_NB 10.0
+       R0_NB 0.8
+       #UNIQUE_SPLINE T
+     &END SPLINE
+     &BOND
+       ATOMS C H
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS C C
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS C O
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS O H
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BEND
+       ATOMS C O H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS O C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS C C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS C C O
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS H C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+&CHARGE
+ATOM O
+CHARGE -0.4
+&END CHARGE
+&CHARGE
+ATOM H
+CHARGE 0.1
+&END CHARGE
+&CHARGE
+ATOM C
+CHARGE -0.1
+&END CHARGE
+     EI_SCALE14 1.0
+     VDW_SCALE14 1.0
+     SCALE_CUTOFF T
+&NONBONDED
+&GENPOT
+ATOMS H H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00380879917604 2.31204899506
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00932961451403 2.92956277419
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0228527950562 3.71200526729
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0107729109022 2.76596119741
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0263881347549 3.50470815112
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O O
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0304703934083 3.30898755256
+VARIABLES r
+&END GENPOT
+&END NONBONDED
+&NONBONDED14
+&GENPOT
+ATOMS H H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00380879917604 1.61843429654
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00932961451403 2.05069394193
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0228527950562 2.59840368711
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0107729109022 1.93617283818
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0263881347549 2.45329570578
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O O
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0304703934083 2.31629128679
+VARIABLES r
+&END GENPOT
+&END NONBONDED14
+   &END FORCEFIELD
+   &POISSON
+     PERIODIC NONE
+     POISSON_SOLVER ANALYTIC
+     &EWALD
+       EWALD_TYPE NONE
+       ALPHA 0.3
+       GMAX 25
+       O_SPLINE 6
+
+     &END EWALD
+    &END POISSON
+    &PRINT
+      &NEIGHBOR_LISTS
+        FILENAME __STD_OUT__
+      &END NEIGHBOR_LISTS
+      &FF_INFO
+      &END FF_INFO
+      &EWALD_INFO
+      &END EWALD_INFO
+    &END PRINT
+  &END MM
+   &SUBSYS
+&KIND O
+  MM_RADIUS 2.1
+&END KIND
+&KIND H
+  MM_RADIUS 0.5
+&END KIND
+&KIND C
+  MM_RADIUS 1.5
+&END KIND
+     &CELL
+       ABC 8.0 8.0 8.0
+       PERIODIC NONE
+     &END CELL
+     &COORD
+         C     -1.601187     1.908357     0.000095
+         C     -0.071160     1.693609    -0.000569
+         O      0.545930     2.985531     0.001638
+         H     -2.126633     0.949947     0.000481
+         H     -1.913125     2.468411     0.885351
+         H     -1.913931     2.468140    -0.885049
+         H      0.251446     1.147873    -0.889479
+         H      0.251769     1.144685     0.886258
+         H      1.501101     2.889364     0.001274
+     &END COORD
+     &TOPOLOGY
+       &GENERATE
+         CREATE_MOLECULES T
+       &END GENERATE
+       EXCLUDE_EI 1-1
+       EXCLUDE_VDW 1-1
+
+
+     &END TOPOLOGY
+   &END SUBSYS
+ &END FORCE_EVAL

tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-1_R_G.inp

@@ -0,0 +1,224 @@
+# The expected energy for this input is -0.0474472528863.
+&GLOBAL
+  PRINT_LEVEL MEDIUM
+  PROJECT_NAME ethanol_both_rcut10.0_e1-1_v1-1_R_G
+  RUN_TYPE energy
+&END GLOBAL
+&FORCE_EVAL
+  METHOD FIST
+  &MM
+   &FORCEFIELD
+     &SPLINE
+       EMAX_SPLINE 200.0
+       EMAX_ACCURACY 100.0
+       EPS_SPLINE 1.0E-8
+       RCUT_NB 10.0
+       R0_NB 0.8
+       #UNIQUE_SPLINE T
+     &END SPLINE
+     &BOND
+       ATOMS C H
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS C C
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS C O
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS O H
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BEND
+       ATOMS C O H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS O C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS C C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS C C O
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS H C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+&CHARGE
+ATOM O
+CHARGE -0.4
+&END CHARGE
+&CHARGE
+ATOM H
+CHARGE 0.1
+&END CHARGE
+&CHARGE
+ATOM C
+CHARGE -0.1
+&END CHARGE
+     EI_SCALE14 1.0
+     VDW_SCALE14 1.0
+     SCALE_CUTOFF F
+&NONBONDED
+&GENPOT
+ATOMS H H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00380879917604 2.31204899506
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00932961451403 2.92956277419
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0228527950562 3.71200526729
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0107729109022 2.76596119741
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0263881347549 3.50470815112
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O O
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0304703934083 3.30898755256
+VARIABLES r
+&END GENPOT
+&END NONBONDED
+&NONBONDED14
+&GENPOT
+ATOMS H H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00380879917604 1.61843429654
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00932961451403 2.05069394193
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0228527950562 2.59840368711
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0107729109022 1.93617283818
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0263881347549 2.45329570578
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O O
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0304703934083 2.31629128679
+VARIABLES r
+&END GENPOT
+&END NONBONDED14
+   &END FORCEFIELD
+   &POISSON
+     PERIODIC NONE
+     POISSON_SOLVER ANALYTIC
+     &EWALD
+       EWALD_TYPE NONE
+       ALPHA 0.3
+       GMAX 25
+       O_SPLINE 6
+
+     &END EWALD
+    &END POISSON
+    &PRINT
+      &NEIGHBOR_LISTS
+        FILENAME __STD_OUT__
+      &END NEIGHBOR_LISTS
+      &FF_INFO
+      &END FF_INFO
+      &EWALD_INFO
+      &END EWALD_INFO
+    &END PRINT
+  &END MM
+   &SUBSYS
+&KIND O
+  MM_RADIUS 2.1
+&END KIND
+&KIND H
+  MM_RADIUS 0.5
+&END KIND
+&KIND C
+  MM_RADIUS 1.5
+&END KIND
+     &CELL
+       ABC 8.0 8.0 8.0
+       PERIODIC NONE
+     &END CELL
+     &COORD
+         C     -1.601187     1.908357     0.000095
+         C     -0.071160     1.693609    -0.000569
+         O      0.545930     2.985531     0.001638
+         H     -2.126633     0.949947     0.000481
+         H     -1.913125     2.468411     0.885351
+         H     -1.913931     2.468140    -0.885049
+         H      0.251446     1.147873    -0.889479
+         H      0.251769     1.144685     0.886258
+         H      1.501101     2.889364     0.001274
+     &END COORD
+     &TOPOLOGY
+       &GENERATE
+         CREATE_MOLECULES T
+       &END GENERATE
+       EXCLUDE_EI 1-1
+       EXCLUDE_VDW 1-1
+
+
+     &END TOPOLOGY
+   &END SUBSYS
+ &END FORCE_EVAL

tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-1__SG.inp

@@ -0,0 +1,216 @@
+# The expected energy for this input is -0.0575214928911.
+&GLOBAL
+  PRINT_LEVEL MEDIUM
+  PROJECT_NAME ethanol_both_rcut10.0_e1-1_v1-1__SG
+  RUN_TYPE energy
+&END GLOBAL
+&FORCE_EVAL
+  METHOD FIST
+  &MM
+   &FORCEFIELD
+     &SPLINE
+       EMAX_SPLINE 200.0
+       EMAX_ACCURACY 100.0
+       EPS_SPLINE 1.0E-8
+       RCUT_NB 10.0
+       R0_NB 0.8
+       #UNIQUE_SPLINE T
+     &END SPLINE
+     &BOND
+       ATOMS C H
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS C C
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS C O
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS O H
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BEND
+       ATOMS C O H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS O C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS C C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS C C O
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS H C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+&CHARGE
+ATOM O
+CHARGE -0.4
+&END CHARGE
+&CHARGE
+ATOM H
+CHARGE 0.1
+&END CHARGE
+&CHARGE
+ATOM C
+CHARGE -0.1
+&END CHARGE
+     EI_SCALE14 1.0
+     VDW_SCALE14 1.0
+     SCALE_CUTOFF T
+&NONBONDED
+&GENPOT
+ATOMS H H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00380879917604 2.31204899506
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00932961451403 2.92956277419
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0228527950562 3.71200526729
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0107729109022 2.76596119741
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0263881347549 3.50470815112
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O O
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0304703934083 3.30898755256
+VARIABLES r
+&END GENPOT
+&END NONBONDED
+&NONBONDED14
+&GENPOT
+ATOMS H H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00380879917604 1.61843429654
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00932961451403 2.05069394193
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0228527950562 2.59840368711
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0107729109022 1.93617283818
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0263881347549 2.45329570578
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O O
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0304703934083 2.31629128679
+VARIABLES r
+&END GENPOT
+&END NONBONDED14
+   &END FORCEFIELD
+   &POISSON
+     PERIODIC NONE
+     POISSON_SOLVER ANALYTIC
+     &EWALD
+       EWALD_TYPE NONE
+       ALPHA 0.3
+       GMAX 25
+       O_SPLINE 6
+
+     &END EWALD
+    &END POISSON
+    &PRINT
+      &NEIGHBOR_LISTS
+        FILENAME __STD_OUT__
+      &END NEIGHBOR_LISTS
+      &FF_INFO
+      &END FF_INFO
+      &EWALD_INFO
+      &END EWALD_INFO
+    &END PRINT
+  &END MM
+   &SUBSYS
+
+     &CELL
+       ABC 8.0 8.0 8.0
+       PERIODIC NONE
+     &END CELL
+     &COORD
+         C     -1.601187     1.908357     0.000095
+         C     -0.071160     1.693609    -0.000569
+         O      0.545930     2.985531     0.001638
+         H     -2.126633     0.949947     0.000481
+         H     -1.913125     2.468411     0.885351
+         H     -1.913931     2.468140    -0.885049
+         H      0.251446     1.147873    -0.889479
+         H      0.251769     1.144685     0.886258
+         H      1.501101     2.889364     0.001274
+     &END COORD
+     &TOPOLOGY
+       &GENERATE
+         CREATE_MOLECULES T
+       &END GENERATE
+       EXCLUDE_EI 1-1
+       EXCLUDE_VDW 1-1
+
+
+     &END TOPOLOGY
+   &END SUBSYS
+ &END FORCE_EVAL

tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-1___G.inp

@@ -0,0 +1,216 @@
+# The expected energy for this input is -0.063879789293.
+&GLOBAL
+  PRINT_LEVEL MEDIUM
+  PROJECT_NAME ethanol_both_rcut10.0_e1-1_v1-1___G
+  RUN_TYPE energy
+&END GLOBAL
+&FORCE_EVAL
+  METHOD FIST
+  &MM
+   &FORCEFIELD
+     &SPLINE
+       EMAX_SPLINE 200.0
+       EMAX_ACCURACY 100.0
+       EPS_SPLINE 1.0E-8
+       RCUT_NB 10.0
+       R0_NB 0.8
+       #UNIQUE_SPLINE T
+     &END SPLINE
+     &BOND
+       ATOMS C H
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS C C
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS C O
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS O H
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BEND
+       ATOMS C O H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS O C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS C C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS C C O
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS H C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+&CHARGE
+ATOM O
+CHARGE -0.4
+&END CHARGE
+&CHARGE
+ATOM H
+CHARGE 0.1
+&END CHARGE
+&CHARGE
+ATOM C
+CHARGE -0.1
+&END CHARGE
+     EI_SCALE14 1.0
+     VDW_SCALE14 1.0
+     SCALE_CUTOFF F
+&NONBONDED
+&GENPOT
+ATOMS H H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00380879917604 2.31204899506
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00932961451403 2.92956277419
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0228527950562 3.71200526729
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0107729109022 2.76596119741
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0263881347549 3.50470815112
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O O
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0304703934083 3.30898755256
+VARIABLES r
+&END GENPOT
+&END NONBONDED
+&NONBONDED14
+&GENPOT
+ATOMS H H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00380879917604 1.61843429654
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00932961451403 2.05069394193
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0228527950562 2.59840368711
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0107729109022 1.93617283818
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0263881347549 2.45329570578
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O O
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0304703934083 2.31629128679
+VARIABLES r
+&END GENPOT
+&END NONBONDED14
+   &END FORCEFIELD
+   &POISSON
+     PERIODIC NONE
+     POISSON_SOLVER ANALYTIC
+     &EWALD
+       EWALD_TYPE NONE
+       ALPHA 0.3
+       GMAX 25
+       O_SPLINE 6
+
+     &END EWALD
+    &END POISSON
+    &PRINT
+      &NEIGHBOR_LISTS
+        FILENAME __STD_OUT__
+      &END NEIGHBOR_LISTS
+      &FF_INFO
+      &END FF_INFO
+      &EWALD_INFO
+      &END EWALD_INFO
+    &END PRINT
+  &END MM
+   &SUBSYS
+
+     &CELL
+       ABC 8.0 8.0 8.0
+       PERIODIC NONE
+     &END CELL
+     &COORD
+         C     -1.601187     1.908357     0.000095
+         C     -0.071160     1.693609    -0.000569
+         O      0.545930     2.985531     0.001638
+         H     -2.126633     0.949947     0.000481
+         H     -1.913125     2.468411     0.885351
+         H     -1.913931     2.468140    -0.885049
+         H      0.251446     1.147873    -0.889479
+         H      0.251769     1.144685     0.886258
+         H      1.501101     2.889364     0.001274
+     &END COORD
+     &TOPOLOGY
+       &GENERATE
+         CREATE_MOLECULES T
+       &END GENERATE
+       EXCLUDE_EI 1-1
+       EXCLUDE_VDW 1-1
+
+
+     &END TOPOLOGY
+   &END SUBSYS
+ &END FORCE_EVAL

tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-2_RSG.inp

@@ -0,0 +1,224 @@
+# The expected energy for this input is -0.0257876599402.
+&GLOBAL
+  PRINT_LEVEL MEDIUM
+  PROJECT_NAME ethanol_both_rcut10.0_e1-1_v1-2_RSG
+  RUN_TYPE energy
+&END GLOBAL
+&FORCE_EVAL
+  METHOD FIST
+  &MM
+   &FORCEFIELD
+     &SPLINE
+       EMAX_SPLINE 200.0
+       EMAX_ACCURACY 100.0
+       EPS_SPLINE 1.0E-8
+       RCUT_NB 10.0
+       R0_NB 0.8
+       #UNIQUE_SPLINE T
+     &END SPLINE
+     &BOND
+       ATOMS C H
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS C C
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS C O
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS O H
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BEND
+       ATOMS C O H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS O C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS C C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS C C O
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS H C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+&CHARGE
+ATOM O
+CHARGE -0.4
+&END CHARGE
+&CHARGE
+ATOM H
+CHARGE 0.1
+&END CHARGE
+&CHARGE
+ATOM C
+CHARGE -0.1
+&END CHARGE
+     EI_SCALE14 1.0
+     VDW_SCALE14 1.0
+     SCALE_CUTOFF T
+&NONBONDED
+&GENPOT
+ATOMS H H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00380879917604 2.31204899506
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00932961451403 2.92956277419
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0228527950562 3.71200526729
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0107729109022 2.76596119741
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0263881347549 3.50470815112
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O O
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0304703934083 3.30898755256
+VARIABLES r
+&END GENPOT
+&END NONBONDED
+&NONBONDED14
+&GENPOT
+ATOMS H H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00380879917604 1.61843429654
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00932961451403 2.05069394193
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0228527950562 2.59840368711
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0107729109022 1.93617283818
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0263881347549 2.45329570578
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O O
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0304703934083 2.31629128679
+VARIABLES r
+&END GENPOT
+&END NONBONDED14
+   &END FORCEFIELD
+   &POISSON
+     PERIODIC NONE
+     POISSON_SOLVER ANALYTIC
+     &EWALD
+       EWALD_TYPE NONE
+       ALPHA 0.3
+       GMAX 25
+       O_SPLINE 6
+
+     &END EWALD
+    &END POISSON
+    &PRINT
+      &NEIGHBOR_LISTS
+        FILENAME __STD_OUT__
+      &END NEIGHBOR_LISTS
+      &FF_INFO
+      &END FF_INFO
+      &EWALD_INFO
+      &END EWALD_INFO
+    &END PRINT
+  &END MM
+   &SUBSYS
+&KIND O
+  MM_RADIUS 2.1
+&END KIND
+&KIND H
+  MM_RADIUS 0.5
+&END KIND
+&KIND C
+  MM_RADIUS 1.5
+&END KIND
+     &CELL
+       ABC 8.0 8.0 8.0
+       PERIODIC NONE
+     &END CELL
+     &COORD
+         C     -1.601187     1.908357     0.000095
+         C     -0.071160     1.693609    -0.000569
+         O      0.545930     2.985531     0.001638
+         H     -2.126633     0.949947     0.000481
+         H     -1.913125     2.468411     0.885351
+         H     -1.913931     2.468140    -0.885049
+         H      0.251446     1.147873    -0.889479
+         H      0.251769     1.144685     0.886258
+         H      1.501101     2.889364     0.001274
+     &END COORD
+     &TOPOLOGY
+       &GENERATE
+         CREATE_MOLECULES T
+       &END GENERATE
+       EXCLUDE_EI 1-1
+       EXCLUDE_VDW 1-2
+
+
+     &END TOPOLOGY
+   &END SUBSYS
+ &END FORCE_EVAL

tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-2_R_G.inp

@@ -0,0 +1,224 @@
+# The expected energy for this input is -0.0321413410971.
+&GLOBAL
+  PRINT_LEVEL MEDIUM
+  PROJECT_NAME ethanol_both_rcut10.0_e1-1_v1-2_R_G
+  RUN_TYPE energy
+&END GLOBAL
+&FORCE_EVAL
+  METHOD FIST
+  &MM
+   &FORCEFIELD
+     &SPLINE
+       EMAX_SPLINE 200.0
+       EMAX_ACCURACY 100.0
+       EPS_SPLINE 1.0E-8
+       RCUT_NB 10.0
+       R0_NB 0.8
+       #UNIQUE_SPLINE T
+     &END SPLINE
+     &BOND
+       ATOMS C H
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS C C
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS C O
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS O H
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BEND
+       ATOMS C O H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS O C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS C C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS C C O
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS H C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+&CHARGE
+ATOM O
+CHARGE -0.4
+&END CHARGE
+&CHARGE
+ATOM H
+CHARGE 0.1
+&END CHARGE
+&CHARGE
+ATOM C
+CHARGE -0.1
+&END CHARGE
+     EI_SCALE14 1.0
+     VDW_SCALE14 1.0
+     SCALE_CUTOFF F
+&NONBONDED
+&GENPOT
+ATOMS H H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00380879917604 2.31204899506
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00932961451403 2.92956277419
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0228527950562 3.71200526729
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0107729109022 2.76596119741
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0263881347549 3.50470815112
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O O
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0304703934083 3.30898755256
+VARIABLES r
+&END GENPOT
+&END NONBONDED
+&NONBONDED14
+&GENPOT
+ATOMS H H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00380879917604 1.61843429654
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00932961451403 2.05069394193
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0228527950562 2.59840368711
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0107729109022 1.93617283818
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0263881347549 2.45329570578
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O O
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0304703934083 2.31629128679
+VARIABLES r
+&END GENPOT
+&END NONBONDED14
+   &END FORCEFIELD
+   &POISSON
+     PERIODIC NONE
+     POISSON_SOLVER ANALYTIC
+     &EWALD
+       EWALD_TYPE NONE
+       ALPHA 0.3
+       GMAX 25
+       O_SPLINE 6
+
+     &END EWALD
+    &END POISSON
+    &PRINT
+      &NEIGHBOR_LISTS
+        FILENAME __STD_OUT__
+      &END NEIGHBOR_LISTS
+      &FF_INFO
+      &END FF_INFO
+      &EWALD_INFO
+      &END EWALD_INFO
+    &END PRINT
+  &END MM
+   &SUBSYS
+&KIND O
+  MM_RADIUS 2.1
+&END KIND
+&KIND H
+  MM_RADIUS 0.5
+&END KIND
+&KIND C
+  MM_RADIUS 1.5
+&END KIND
+     &CELL
+       ABC 8.0 8.0 8.0
+       PERIODIC NONE
+     &END CELL
+     &COORD
+         C     -1.601187     1.908357     0.000095
+         C     -0.071160     1.693609    -0.000569
+         O      0.545930     2.985531     0.001638
+         H     -2.126633     0.949947     0.000481
+         H     -1.913125     2.468411     0.885351
+         H     -1.913931     2.468140    -0.885049
+         H      0.251446     1.147873    -0.889479
+         H      0.251769     1.144685     0.886258
+         H      1.501101     2.889364     0.001274
+     &END COORD
+     &TOPOLOGY
+       &GENERATE
+         CREATE_MOLECULES T
+       &END GENERATE
+       EXCLUDE_EI 1-1
+       EXCLUDE_VDW 1-2
+
+
+     &END TOPOLOGY
+   &END SUBSYS
+ &END FORCE_EVAL

tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-2__SG.inp

@@ -0,0 +1,216 @@
+# The expected energy for this input is -0.0422201965262.
+&GLOBAL
+  PRINT_LEVEL MEDIUM
+  PROJECT_NAME ethanol_both_rcut10.0_e1-1_v1-2__SG
+  RUN_TYPE energy
+&END GLOBAL
+&FORCE_EVAL
+  METHOD FIST
+  &MM
+   &FORCEFIELD
+     &SPLINE
+       EMAX_SPLINE 200.0
+       EMAX_ACCURACY 100.0
+       EPS_SPLINE 1.0E-8
+       RCUT_NB 10.0
+       R0_NB 0.8
+       #UNIQUE_SPLINE T
+     &END SPLINE
+     &BOND
+       ATOMS C H
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS C C
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS C O
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS O H
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BEND
+       ATOMS C O H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS O C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS C C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS C C O
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS H C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+&CHARGE
+ATOM O
+CHARGE -0.4
+&END CHARGE
+&CHARGE
+ATOM H
+CHARGE 0.1
+&END CHARGE
+&CHARGE
+ATOM C
+CHARGE -0.1
+&END CHARGE
+     EI_SCALE14 1.0
+     VDW_SCALE14 1.0
+     SCALE_CUTOFF T
+&NONBONDED
+&GENPOT
+ATOMS H H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00380879917604 2.31204899506
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00932961451403 2.92956277419
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0228527950562 3.71200526729
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0107729109022 2.76596119741
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0263881347549 3.50470815112
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O O
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0304703934083 3.30898755256
+VARIABLES r
+&END GENPOT
+&END NONBONDED
+&NONBONDED14
+&GENPOT
+ATOMS H H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00380879917604 1.61843429654
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00932961451403 2.05069394193
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0228527950562 2.59840368711
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0107729109022 1.93617283818
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0263881347549 2.45329570578
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O O
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0304703934083 2.31629128679
+VARIABLES r
+&END GENPOT
+&END NONBONDED14
+   &END FORCEFIELD
+   &POISSON
+     PERIODIC NONE
+     POISSON_SOLVER ANALYTIC
+     &EWALD
+       EWALD_TYPE NONE
+       ALPHA 0.3
+       GMAX 25
+       O_SPLINE 6
+
+     &END EWALD
+    &END POISSON
+    &PRINT
+      &NEIGHBOR_LISTS
+        FILENAME __STD_OUT__
+      &END NEIGHBOR_LISTS
+      &FF_INFO
+      &END FF_INFO
+      &EWALD_INFO
+      &END EWALD_INFO
+    &END PRINT
+  &END MM
+   &SUBSYS
+
+     &CELL
+       ABC 8.0 8.0 8.0
+       PERIODIC NONE
+     &END CELL
+     &COORD
+         C     -1.601187     1.908357     0.000095
+         C     -0.071160     1.693609    -0.000569
+         O      0.545930     2.985531     0.001638
+         H     -2.126633     0.949947     0.000481
+         H     -1.913125     2.468411     0.885351
+         H     -1.913931     2.468140    -0.885049
+         H      0.251446     1.147873    -0.889479
+         H      0.251769     1.144685     0.886258
+         H      1.501101     2.889364     0.001274
+     &END COORD
+     &TOPOLOGY
+       &GENERATE
+         CREATE_MOLECULES T
+       &END GENERATE
+       EXCLUDE_EI 1-1
+       EXCLUDE_VDW 1-2
+
+
+     &END TOPOLOGY
+   &END SUBSYS
+ &END FORCE_EVAL

tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-2___G.inp

@@ -0,0 +1,216 @@
+# The expected energy for this input is -0.0485738775038.
+&GLOBAL
+  PRINT_LEVEL MEDIUM
+  PROJECT_NAME ethanol_both_rcut10.0_e1-1_v1-2___G
+  RUN_TYPE energy
+&END GLOBAL
+&FORCE_EVAL
+  METHOD FIST
+  &MM
+   &FORCEFIELD
+     &SPLINE
+       EMAX_SPLINE 200.0
+       EMAX_ACCURACY 100.0
+       EPS_SPLINE 1.0E-8
+       RCUT_NB 10.0
+       R0_NB 0.8
+       #UNIQUE_SPLINE T
+     &END SPLINE
+     &BOND
+       ATOMS C H
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS C C
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS C O
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS O H
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BEND
+       ATOMS C O H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS O C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS C C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS C C O
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS H C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+&CHARGE
+ATOM O
+CHARGE -0.4
+&END CHARGE
+&CHARGE
+ATOM H
+CHARGE 0.1
+&END CHARGE
+&CHARGE
+ATOM C
+CHARGE -0.1
+&END CHARGE
+     EI_SCALE14 1.0
+     VDW_SCALE14 1.0
+     SCALE_CUTOFF F
+&NONBONDED
+&GENPOT
+ATOMS H H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00380879917604 2.31204899506
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00932961451403 2.92956277419
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0228527950562 3.71200526729
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0107729109022 2.76596119741
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0263881347549 3.50470815112
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O O
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0304703934083 3.30898755256
+VARIABLES r
+&END GENPOT
+&END NONBONDED
+&NONBONDED14
+&GENPOT
+ATOMS H H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00380879917604 1.61843429654
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00932961451403 2.05069394193
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0228527950562 2.59840368711
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0107729109022 1.93617283818
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0263881347549 2.45329570578
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O O
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0304703934083 2.31629128679
+VARIABLES r
+&END GENPOT
+&END NONBONDED14
+   &END FORCEFIELD
+   &POISSON
+     PERIODIC NONE
+     POISSON_SOLVER ANALYTIC
+     &EWALD
+       EWALD_TYPE NONE
+       ALPHA 0.3
+       GMAX 25
+       O_SPLINE 6
+
+     &END EWALD
+    &END POISSON
+    &PRINT
+      &NEIGHBOR_LISTS
+        FILENAME __STD_OUT__
+      &END NEIGHBOR_LISTS
+      &FF_INFO
+      &END FF_INFO
+      &EWALD_INFO
+      &END EWALD_INFO
+    &END PRINT
+  &END MM
+   &SUBSYS
+
+     &CELL
+       ABC 8.0 8.0 8.0
+       PERIODIC NONE
+     &END CELL
+     &COORD
+         C     -1.601187     1.908357     0.000095
+         C     -0.071160     1.693609    -0.000569
+         O      0.545930     2.985531     0.001638
+         H     -2.126633     0.949947     0.000481
+         H     -1.913125     2.468411     0.885351
+         H     -1.913931     2.468140    -0.885049
+         H      0.251446     1.147873    -0.889479
+         H      0.251769     1.144685     0.886258
+         H      1.501101     2.889364     0.001274
+     &END COORD
+     &TOPOLOGY
+       &GENERATE
+         CREATE_MOLECULES T
+       &END GENERATE
+       EXCLUDE_EI 1-1
+       EXCLUDE_VDW 1-2
+
+
+     &END TOPOLOGY
+   &END SUBSYS
+ &END FORCE_EVAL

tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-3_RSG.inp

@@ -0,0 +1,224 @@
+# The expected energy for this input is -0.0231423411147.
+&GLOBAL
+  PRINT_LEVEL MEDIUM
+  PROJECT_NAME ethanol_both_rcut10.0_e1-1_v1-3_RSG
+  RUN_TYPE energy
+&END GLOBAL
+&FORCE_EVAL
+  METHOD FIST
+  &MM
+   &FORCEFIELD
+     &SPLINE
+       EMAX_SPLINE 200.0
+       EMAX_ACCURACY 100.0
+       EPS_SPLINE 1.0E-8
+       RCUT_NB 10.0
+       R0_NB 0.8
+       #UNIQUE_SPLINE T
+     &END SPLINE
+     &BOND
+       ATOMS C H
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS C C
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS C O
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS O H
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BEND
+       ATOMS C O H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS O C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS C C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS C C O
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS H C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+&CHARGE
+ATOM O
+CHARGE -0.4
+&END CHARGE
+&CHARGE
+ATOM H
+CHARGE 0.1
+&END CHARGE
+&CHARGE
+ATOM C
+CHARGE -0.1
+&END CHARGE
+     EI_SCALE14 1.0
+     VDW_SCALE14 1.0
+     SCALE_CUTOFF T
+&NONBONDED
+&GENPOT
+ATOMS H H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00380879917604 2.31204899506
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00932961451403 2.92956277419
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0228527950562 3.71200526729
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0107729109022 2.76596119741
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0263881347549 3.50470815112
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O O
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0304703934083 3.30898755256
+VARIABLES r
+&END GENPOT
+&END NONBONDED
+&NONBONDED14
+&GENPOT
+ATOMS H H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00380879917604 1.61843429654
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00932961451403 2.05069394193
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0228527950562 2.59840368711
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0107729109022 1.93617283818
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0263881347549 2.45329570578
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O O
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0304703934083 2.31629128679
+VARIABLES r
+&END GENPOT
+&END NONBONDED14
+   &END FORCEFIELD
+   &POISSON
+     PERIODIC NONE
+     POISSON_SOLVER ANALYTIC
+     &EWALD
+       EWALD_TYPE NONE
+       ALPHA 0.3
+       GMAX 25
+       O_SPLINE 6
+
+     &END EWALD
+    &END POISSON
+    &PRINT
+      &NEIGHBOR_LISTS
+        FILENAME __STD_OUT__
+      &END NEIGHBOR_LISTS
+      &FF_INFO
+      &END FF_INFO
+      &EWALD_INFO
+      &END EWALD_INFO
+    &END PRINT
+  &END MM
+   &SUBSYS
+&KIND O
+  MM_RADIUS 2.1
+&END KIND
+&KIND H
+  MM_RADIUS 0.5
+&END KIND
+&KIND C
+  MM_RADIUS 1.5
+&END KIND
+     &CELL
+       ABC 8.0 8.0 8.0
+       PERIODIC NONE
+     &END CELL
+     &COORD
+         C     -1.601187     1.908357     0.000095
+         C     -0.071160     1.693609    -0.000569
+         O      0.545930     2.985531     0.001638
+         H     -2.126633     0.949947     0.000481
+         H     -1.913125     2.468411     0.885351
+         H     -1.913931     2.468140    -0.885049
+         H      0.251446     1.147873    -0.889479
+         H      0.251769     1.144685     0.886258
+         H      1.501101     2.889364     0.001274
+     &END COORD
+     &TOPOLOGY
+       &GENERATE
+         CREATE_MOLECULES T
+       &END GENERATE
+       EXCLUDE_EI 1-1
+       EXCLUDE_VDW 1-3
+
+
+     &END TOPOLOGY
+   &END SUBSYS
+ &END FORCE_EVAL

tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-3_R_G.inp

@@ -0,0 +1,224 @@
+# The expected energy for this input is -0.0294926900086.
+&GLOBAL
+  PRINT_LEVEL MEDIUM
+  PROJECT_NAME ethanol_both_rcut10.0_e1-1_v1-3_R_G
+  RUN_TYPE energy
+&END GLOBAL
+&FORCE_EVAL
+  METHOD FIST
+  &MM
+   &FORCEFIELD
+     &SPLINE
+       EMAX_SPLINE 200.0
+       EMAX_ACCURACY 100.0
+       EPS_SPLINE 1.0E-8
+       RCUT_NB 10.0
+       R0_NB 0.8
+       #UNIQUE_SPLINE T
+     &END SPLINE
+     &BOND
+       ATOMS C H
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS C C
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS C O
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS O H
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BEND
+       ATOMS C O H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS O C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS C C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS C C O
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS H C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+&CHARGE
+ATOM O
+CHARGE -0.4
+&END CHARGE
+&CHARGE
+ATOM H
+CHARGE 0.1
+&END CHARGE
+&CHARGE
+ATOM C
+CHARGE -0.1
+&END CHARGE
+     EI_SCALE14 1.0
+     VDW_SCALE14 1.0
+     SCALE_CUTOFF F
+&NONBONDED
+&GENPOT
+ATOMS H H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00380879917604 2.31204899506
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00932961451403 2.92956277419
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0228527950562 3.71200526729
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0107729109022 2.76596119741
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0263881347549 3.50470815112
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O O
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0304703934083 3.30898755256
+VARIABLES r
+&END GENPOT
+&END NONBONDED
+&NONBONDED14
+&GENPOT
+ATOMS H H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00380879917604 1.61843429654
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00932961451403 2.05069394193
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0228527950562 2.59840368711
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0107729109022 1.93617283818
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0263881347549 2.45329570578
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O O
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0304703934083 2.31629128679
+VARIABLES r
+&END GENPOT
+&END NONBONDED14
+   &END FORCEFIELD
+   &POISSON
+     PERIODIC NONE
+     POISSON_SOLVER ANALYTIC
+     &EWALD
+       EWALD_TYPE NONE
+       ALPHA 0.3
+       GMAX 25
+       O_SPLINE 6
+
+     &END EWALD
+    &END POISSON
+    &PRINT
+      &NEIGHBOR_LISTS
+        FILENAME __STD_OUT__
+      &END NEIGHBOR_LISTS
+      &FF_INFO
+      &END FF_INFO
+      &EWALD_INFO
+      &END EWALD_INFO
+    &END PRINT
+  &END MM
+   &SUBSYS
+&KIND O
+  MM_RADIUS 2.1
+&END KIND
+&KIND H
+  MM_RADIUS 0.5
+&END KIND
+&KIND C
+  MM_RADIUS 1.5
+&END KIND
+     &CELL
+       ABC 8.0 8.0 8.0
+       PERIODIC NONE
+     &END CELL
+     &COORD
+         C     -1.601187     1.908357     0.000095
+         C     -0.071160     1.693609    -0.000569
+         O      0.545930     2.985531     0.001638
+         H     -2.126633     0.949947     0.000481
+         H     -1.913125     2.468411     0.885351
+         H     -1.913931     2.468140    -0.885049
+         H      0.251446     1.147873    -0.889479
+         H      0.251769     1.144685     0.886258
+         H      1.501101     2.889364     0.001274
+     &END COORD
+     &TOPOLOGY
+       &GENERATE
+         CREATE_MOLECULES T
+       &END GENERATE
+       EXCLUDE_EI 1-1
+       EXCLUDE_VDW 1-3
+
+
+     &END TOPOLOGY
+   &END SUBSYS
+ &END FORCE_EVAL

tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-3__SG.inp

@@ -0,0 +1,216 @@
+# The expected energy for this input is -0.0395748777007.
+&GLOBAL
+  PRINT_LEVEL MEDIUM
+  PROJECT_NAME ethanol_both_rcut10.0_e1-1_v1-3__SG
+  RUN_TYPE energy
+&END GLOBAL
+&FORCE_EVAL
+  METHOD FIST
+  &MM
+   &FORCEFIELD
+     &SPLINE
+       EMAX_SPLINE 200.0
+       EMAX_ACCURACY 100.0
+       EPS_SPLINE 1.0E-8
+       RCUT_NB 10.0
+       R0_NB 0.8
+       #UNIQUE_SPLINE T
+     &END SPLINE
+     &BOND
+       ATOMS C H
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS C C
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS C O
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS O H
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BEND
+       ATOMS C O H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS O C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS C C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS C C O
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS H C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+&CHARGE
+ATOM O
+CHARGE -0.4
+&END CHARGE
+&CHARGE
+ATOM H
+CHARGE 0.1
+&END CHARGE
+&CHARGE
+ATOM C
+CHARGE -0.1
+&END CHARGE
+     EI_SCALE14 1.0
+     VDW_SCALE14 1.0
+     SCALE_CUTOFF T
+&NONBONDED
+&GENPOT
+ATOMS H H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00380879917604 2.31204899506
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00932961451403 2.92956277419
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0228527950562 3.71200526729
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0107729109022 2.76596119741
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0263881347549 3.50470815112
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O O
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0304703934083 3.30898755256
+VARIABLES r
+&END GENPOT
+&END NONBONDED
+&NONBONDED14
+&GENPOT
+ATOMS H H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00380879917604 1.61843429654
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00932961451403 2.05069394193
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0228527950562 2.59840368711
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0107729109022 1.93617283818
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0263881347549 2.45329570578
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O O
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0304703934083 2.31629128679
+VARIABLES r
+&END GENPOT
+&END NONBONDED14
+   &END FORCEFIELD
+   &POISSON
+     PERIODIC NONE
+     POISSON_SOLVER ANALYTIC
+     &EWALD
+       EWALD_TYPE NONE
+       ALPHA 0.3
+       GMAX 25
+       O_SPLINE 6
+
+     &END EWALD
+    &END POISSON
+    &PRINT
+      &NEIGHBOR_LISTS
+        FILENAME __STD_OUT__
+      &END NEIGHBOR_LISTS
+      &FF_INFO
+      &END FF_INFO
+      &EWALD_INFO
+      &END EWALD_INFO
+    &END PRINT
+  &END MM
+   &SUBSYS
+
+     &CELL
+       ABC 8.0 8.0 8.0
+       PERIODIC NONE
+     &END CELL
+     &COORD
+         C     -1.601187     1.908357     0.000095
+         C     -0.071160     1.693609    -0.000569
+         O      0.545930     2.985531     0.001638
+         H     -2.126633     0.949947     0.000481
+         H     -1.913125     2.468411     0.885351
+         H     -1.913931     2.468140    -0.885049
+         H      0.251446     1.147873    -0.889479
+         H      0.251769     1.144685     0.886258
+         H      1.501101     2.889364     0.001274
+     &END COORD
+     &TOPOLOGY
+       &GENERATE
+         CREATE_MOLECULES T
+       &END GENERATE
+       EXCLUDE_EI 1-1
+       EXCLUDE_VDW 1-3
+
+
+     &END TOPOLOGY
+   &END SUBSYS
+ &END FORCE_EVAL

tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-3___G.inp

@@ -0,0 +1,216 @@
+# The expected energy for this input is -0.0459252264152.
+&GLOBAL
+  PRINT_LEVEL MEDIUM
+  PROJECT_NAME ethanol_both_rcut10.0_e1-1_v1-3___G
+  RUN_TYPE energy
+&END GLOBAL
+&FORCE_EVAL
+  METHOD FIST
+  &MM
+   &FORCEFIELD
+     &SPLINE
+       EMAX_SPLINE 200.0
+       EMAX_ACCURACY 100.0
+       EPS_SPLINE 1.0E-8
+       RCUT_NB 10.0
+       R0_NB 0.8
+       #UNIQUE_SPLINE T
+     &END SPLINE
+     &BOND
+       ATOMS C H
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS C C
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS C O
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS O H
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BEND
+       ATOMS C O H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS O C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS C C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS C C O
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS H C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+&CHARGE
+ATOM O
+CHARGE -0.4
+&END CHARGE
+&CHARGE
+ATOM H
+CHARGE 0.1
+&END CHARGE
+&CHARGE
+ATOM C
+CHARGE -0.1
+&END CHARGE
+     EI_SCALE14 1.0
+     VDW_SCALE14 1.0
+     SCALE_CUTOFF F
+&NONBONDED
+&GENPOT
+ATOMS H H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00380879917604 2.31204899506
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00932961451403 2.92956277419
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0228527950562 3.71200526729
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0107729109022 2.76596119741
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0263881347549 3.50470815112
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O O
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0304703934083 3.30898755256
+VARIABLES r
+&END GENPOT
+&END NONBONDED
+&NONBONDED14
+&GENPOT
+ATOMS H H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00380879917604 1.61843429654
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00932961451403 2.05069394193
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0228527950562 2.59840368711
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0107729109022 1.93617283818
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0263881347549 2.45329570578
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O O
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0304703934083 2.31629128679
+VARIABLES r
+&END GENPOT
+&END NONBONDED14
+   &END FORCEFIELD
+   &POISSON
+     PERIODIC NONE
+     POISSON_SOLVER ANALYTIC
+     &EWALD
+       EWALD_TYPE NONE
+       ALPHA 0.3
+       GMAX 25
+       O_SPLINE 6
+
+     &END EWALD
+    &END POISSON
+    &PRINT
+      &NEIGHBOR_LISTS
+        FILENAME __STD_OUT__
+      &END NEIGHBOR_LISTS
+      &FF_INFO
+      &END FF_INFO
+      &EWALD_INFO
+      &END EWALD_INFO
+    &END PRINT
+  &END MM
+   &SUBSYS
+
+     &CELL
+       ABC 8.0 8.0 8.0
+       PERIODIC NONE
+     &END CELL
+     &COORD
+         C     -1.601187     1.908357     0.000095
+         C     -0.071160     1.693609    -0.000569
+         O      0.545930     2.985531     0.001638
+         H     -2.126633     0.949947     0.000481
+         H     -1.913125     2.468411     0.885351
+         H     -1.913931     2.468140    -0.885049
+         H      0.251446     1.147873    -0.889479
+         H      0.251769     1.144685     0.886258
+         H      1.501101     2.889364     0.001274
+     &END COORD
+     &TOPOLOGY
+       &GENERATE
+         CREATE_MOLECULES T
+       &END GENERATE
+       EXCLUDE_EI 1-1
+       EXCLUDE_VDW 1-3
+
+
+     &END TOPOLOGY
+   &END SUBSYS
+ &END FORCE_EVAL

tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-4_RSG.inp

@@ -0,0 +1,224 @@
+# The expected energy for this input is -0.0230563507171.
+&GLOBAL
+  PRINT_LEVEL MEDIUM
+  PROJECT_NAME ethanol_both_rcut10.0_e1-1_v1-4_RSG
+  RUN_TYPE energy
+&END GLOBAL
+&FORCE_EVAL
+  METHOD FIST
+  &MM
+   &FORCEFIELD
+     &SPLINE
+       EMAX_SPLINE 200.0
+       EMAX_ACCURACY 100.0
+       EPS_SPLINE 1.0E-8
+       RCUT_NB 10.0
+       R0_NB 0.8
+       #UNIQUE_SPLINE T
+     &END SPLINE
+     &BOND
+       ATOMS C H
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS C C
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS C O
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS O H
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BEND
+       ATOMS C O H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS O C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS C C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS C C O
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS H C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+&CHARGE
+ATOM O
+CHARGE -0.4
+&END CHARGE
+&CHARGE
+ATOM H
+CHARGE 0.1
+&END CHARGE
+&CHARGE
+ATOM C
+CHARGE -0.1
+&END CHARGE
+     EI_SCALE14 1.0
+     VDW_SCALE14 1.0
+     SCALE_CUTOFF T
+&NONBONDED
+&GENPOT
+ATOMS H H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00380879917604 2.31204899506
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00932961451403 2.92956277419
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0228527950562 3.71200526729
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0107729109022 2.76596119741
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0263881347549 3.50470815112
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O O
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0304703934083 3.30898755256
+VARIABLES r
+&END GENPOT
+&END NONBONDED
+&NONBONDED14
+&GENPOT
+ATOMS H H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00380879917604 1.61843429654
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00932961451403 2.05069394193
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0228527950562 2.59840368711
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0107729109022 1.93617283818
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0263881347549 2.45329570578
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O O
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0304703934083 2.31629128679
+VARIABLES r
+&END GENPOT
+&END NONBONDED14
+   &END FORCEFIELD
+   &POISSON
+     PERIODIC NONE
+     POISSON_SOLVER ANALYTIC
+     &EWALD
+       EWALD_TYPE NONE
+       ALPHA 0.3
+       GMAX 25
+       O_SPLINE 6
+
+     &END EWALD
+    &END POISSON
+    &PRINT
+      &NEIGHBOR_LISTS
+        FILENAME __STD_OUT__
+      &END NEIGHBOR_LISTS
+      &FF_INFO
+      &END FF_INFO
+      &EWALD_INFO
+      &END EWALD_INFO
+    &END PRINT
+  &END MM
+   &SUBSYS
+&KIND O
+  MM_RADIUS 2.1
+&END KIND
+&KIND H
+  MM_RADIUS 0.5
+&END KIND
+&KIND C
+  MM_RADIUS 1.5
+&END KIND
+     &CELL
+       ABC 8.0 8.0 8.0
+       PERIODIC NONE
+     &END CELL
+     &COORD
+         C     -1.601187     1.908357     0.000095
+         C     -0.071160     1.693609    -0.000569
+         O      0.545930     2.985531     0.001638
+         H     -2.126633     0.949947     0.000481
+         H     -1.913125     2.468411     0.885351
+         H     -1.913931     2.468140    -0.885049
+         H      0.251446     1.147873    -0.889479
+         H      0.251769     1.144685     0.886258
+         H      1.501101     2.889364     0.001274
+     &END COORD
+     &TOPOLOGY
+       &GENERATE
+         CREATE_MOLECULES T
+       &END GENERATE
+       EXCLUDE_EI 1-1
+       EXCLUDE_VDW 1-4
+
+
+     &END TOPOLOGY
+   &END SUBSYS
+ &END FORCE_EVAL

tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-4_R_G.inp

@@ -0,0 +1,224 @@
+# The expected energy for this input is -0.0294065540954.
+&GLOBAL
+  PRINT_LEVEL MEDIUM
+  PROJECT_NAME ethanol_both_rcut10.0_e1-1_v1-4_R_G
+  RUN_TYPE energy
+&END GLOBAL
+&FORCE_EVAL
+  METHOD FIST
+  &MM
+   &FORCEFIELD
+     &SPLINE
+       EMAX_SPLINE 200.0
+       EMAX_ACCURACY 100.0
+       EPS_SPLINE 1.0E-8
+       RCUT_NB 10.0
+       R0_NB 0.8
+       #UNIQUE_SPLINE T
+     &END SPLINE
+     &BOND
+       ATOMS C H
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS C C
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS C O
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS O H
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BEND
+       ATOMS C O H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS O C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS C C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS C C O
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS H C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+&CHARGE
+ATOM O
+CHARGE -0.4
+&END CHARGE
+&CHARGE
+ATOM H
+CHARGE 0.1
+&END CHARGE
+&CHARGE
+ATOM C
+CHARGE -0.1
+&END CHARGE
+     EI_SCALE14 1.0
+     VDW_SCALE14 1.0
+     SCALE_CUTOFF F
+&NONBONDED
+&GENPOT
+ATOMS H H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00380879917604 2.31204899506
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00932961451403 2.92956277419
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0228527950562 3.71200526729
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0107729109022 2.76596119741
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0263881347549 3.50470815112
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O O
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0304703934083 3.30898755256
+VARIABLES r
+&END GENPOT
+&END NONBONDED
+&NONBONDED14
+&GENPOT
+ATOMS H H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00380879917604 1.61843429654
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00932961451403 2.05069394193
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0228527950562 2.59840368711
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0107729109022 1.93617283818
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0263881347549 2.45329570578
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O O
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0304703934083 2.31629128679
+VARIABLES r
+&END GENPOT
+&END NONBONDED14
+   &END FORCEFIELD
+   &POISSON
+     PERIODIC NONE
+     POISSON_SOLVER ANALYTIC
+     &EWALD
+       EWALD_TYPE NONE
+       ALPHA 0.3
+       GMAX 25
+       O_SPLINE 6
+
+     &END EWALD
+    &END POISSON
+    &PRINT
+      &NEIGHBOR_LISTS
+        FILENAME __STD_OUT__
+      &END NEIGHBOR_LISTS
+      &FF_INFO
+      &END FF_INFO
+      &EWALD_INFO
+      &END EWALD_INFO
+    &END PRINT
+  &END MM
+   &SUBSYS
+&KIND O
+  MM_RADIUS 2.1
+&END KIND
+&KIND H
+  MM_RADIUS 0.5
+&END KIND
+&KIND C
+  MM_RADIUS 1.5
+&END KIND
+     &CELL
+       ABC 8.0 8.0 8.0
+       PERIODIC NONE
+     &END CELL
+     &COORD
+         C     -1.601187     1.908357     0.000095
+         C     -0.071160     1.693609    -0.000569
+         O      0.545930     2.985531     0.001638
+         H     -2.126633     0.949947     0.000481
+         H     -1.913125     2.468411     0.885351
+         H     -1.913931     2.468140    -0.885049
+         H      0.251446     1.147873    -0.889479
+         H      0.251769     1.144685     0.886258
+         H      1.501101     2.889364     0.001274
+     &END COORD
+     &TOPOLOGY
+       &GENERATE
+         CREATE_MOLECULES T
+       &END GENERATE
+       EXCLUDE_EI 1-1
+       EXCLUDE_VDW 1-4
+
+
+     &END TOPOLOGY
+   &END SUBSYS
+ &END FORCE_EVAL

tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-4__SG.inp

@@ -0,0 +1,216 @@
+# The expected energy for this input is -0.0394888873032.
+&GLOBAL
+  PRINT_LEVEL MEDIUM
+  PROJECT_NAME ethanol_both_rcut10.0_e1-1_v1-4__SG
+  RUN_TYPE energy
+&END GLOBAL
+&FORCE_EVAL
+  METHOD FIST
+  &MM
+   &FORCEFIELD
+     &SPLINE
+       EMAX_SPLINE 200.0
+       EMAX_ACCURACY 100.0
+       EPS_SPLINE 1.0E-8
+       RCUT_NB 10.0
+       R0_NB 0.8
+       #UNIQUE_SPLINE T
+     &END SPLINE
+     &BOND
+       ATOMS C H
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS C C
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS C O
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS O H
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BEND
+       ATOMS C O H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS O C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS C C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS C C O
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS H C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+&CHARGE
+ATOM O
+CHARGE -0.4
+&END CHARGE
+&CHARGE
+ATOM H
+CHARGE 0.1
+&END CHARGE
+&CHARGE
+ATOM C
+CHARGE -0.1
+&END CHARGE
+     EI_SCALE14 1.0
+     VDW_SCALE14 1.0
+     SCALE_CUTOFF T
+&NONBONDED
+&GENPOT
+ATOMS H H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00380879917604 2.31204899506
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00932961451403 2.92956277419
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0228527950562 3.71200526729
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0107729109022 2.76596119741
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0263881347549 3.50470815112
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O O
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0304703934083 3.30898755256
+VARIABLES r
+&END GENPOT
+&END NONBONDED
+&NONBONDED14
+&GENPOT
+ATOMS H H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00380879917604 1.61843429654
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00932961451403 2.05069394193
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0228527950562 2.59840368711
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0107729109022 1.93617283818
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0263881347549 2.45329570578
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O O
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0304703934083 2.31629128679
+VARIABLES r
+&END GENPOT
+&END NONBONDED14
+   &END FORCEFIELD
+   &POISSON
+     PERIODIC NONE
+     POISSON_SOLVER ANALYTIC
+     &EWALD
+       EWALD_TYPE NONE
+       ALPHA 0.3
+       GMAX 25
+       O_SPLINE 6
+
+     &END EWALD
+    &END POISSON
+    &PRINT
+      &NEIGHBOR_LISTS
+        FILENAME __STD_OUT__
+      &END NEIGHBOR_LISTS
+      &FF_INFO
+      &END FF_INFO
+      &EWALD_INFO
+      &END EWALD_INFO
+    &END PRINT
+  &END MM
+   &SUBSYS
+
+     &CELL
+       ABC 8.0 8.0 8.0
+       PERIODIC NONE
+     &END CELL
+     &COORD
+         C     -1.601187     1.908357     0.000095
+         C     -0.071160     1.693609    -0.000569
+         O      0.545930     2.985531     0.001638
+         H     -2.126633     0.949947     0.000481
+         H     -1.913125     2.468411     0.885351
+         H     -1.913931     2.468140    -0.885049
+         H      0.251446     1.147873    -0.889479
+         H      0.251769     1.144685     0.886258
+         H      1.501101     2.889364     0.001274
+     &END COORD
+     &TOPOLOGY
+       &GENERATE
+         CREATE_MOLECULES T
+       &END GENERATE
+       EXCLUDE_EI 1-1
+       EXCLUDE_VDW 1-4
+
+
+     &END TOPOLOGY
+   &END SUBSYS
+ &END FORCE_EVAL

tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-4___G.inp

@@ -0,0 +1,216 @@
+# The expected energy for this input is -0.0458390905021.
+&GLOBAL
+  PRINT_LEVEL MEDIUM
+  PROJECT_NAME ethanol_both_rcut10.0_e1-1_v1-4___G
+  RUN_TYPE energy
+&END GLOBAL
+&FORCE_EVAL
+  METHOD FIST
+  &MM
+   &FORCEFIELD
+     &SPLINE
+       EMAX_SPLINE 200.0
+       EMAX_ACCURACY 100.0
+       EPS_SPLINE 1.0E-8
+       RCUT_NB 10.0
+       R0_NB 0.8
+       #UNIQUE_SPLINE T
+     &END SPLINE
+     &BOND
+       ATOMS C H
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS C C
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS C O
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS O H
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BEND
+       ATOMS C O H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS O C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS C C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS C C O
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS H C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+&CHARGE
+ATOM O
+CHARGE -0.4
+&END CHARGE
+&CHARGE
+ATOM H
+CHARGE 0.1
+&END CHARGE
+&CHARGE
+ATOM C
+CHARGE -0.1
+&END CHARGE
+     EI_SCALE14 1.0
+     VDW_SCALE14 1.0
+     SCALE_CUTOFF F
+&NONBONDED
+&GENPOT
+ATOMS H H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00380879917604 2.31204899506
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00932961451403 2.92956277419
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0228527950562 3.71200526729
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0107729109022 2.76596119741
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0263881347549 3.50470815112
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O O
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0304703934083 3.30898755256
+VARIABLES r
+&END GENPOT
+&END NONBONDED
+&NONBONDED14
+&GENPOT
+ATOMS H H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00380879917604 1.61843429654
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00932961451403 2.05069394193
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0228527950562 2.59840368711
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0107729109022 1.93617283818
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0263881347549 2.45329570578
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O O
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0304703934083 2.31629128679
+VARIABLES r
+&END GENPOT
+&END NONBONDED14
+   &END FORCEFIELD
+   &POISSON
+     PERIODIC NONE
+     POISSON_SOLVER ANALYTIC
+     &EWALD
+       EWALD_TYPE NONE
+       ALPHA 0.3
+       GMAX 25
+       O_SPLINE 6
+
+     &END EWALD
+    &END POISSON
+    &PRINT
+      &NEIGHBOR_LISTS
+        FILENAME __STD_OUT__
+      &END NEIGHBOR_LISTS
+      &FF_INFO
+      &END FF_INFO
+      &EWALD_INFO
+      &END EWALD_INFO
+    &END PRINT
+  &END MM
+   &SUBSYS
+
+     &CELL
+       ABC 8.0 8.0 8.0
+       PERIODIC NONE
+     &END CELL
+     &COORD
+         C     -1.601187     1.908357     0.000095
+         C     -0.071160     1.693609    -0.000569
+         O      0.545930     2.985531     0.001638
+         H     -2.126633     0.949947     0.000481
+         H     -1.913125     2.468411     0.885351
+         H     -1.913931     2.468140    -0.885049
+         H      0.251446     1.147873    -0.889479
+         H      0.251769     1.144685     0.886258
+         H      1.501101     2.889364     0.001274
+     &END COORD
+     &TOPOLOGY
+       &GENERATE
+         CREATE_MOLECULES T
+       &END GENERATE
+       EXCLUDE_EI 1-1
+       EXCLUDE_VDW 1-4
+
+
+     &END TOPOLOGY
+   &END SUBSYS
+ &END FORCE_EVAL

tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-1_RSG.inp

@@ -0,0 +1,224 @@
+# The expected energy for this input is -0.0273408731036.
+&GLOBAL
+  PRINT_LEVEL MEDIUM
+  PROJECT_NAME ethanol_both_rcut10.0_e1-2_v1-1_RSG
+  RUN_TYPE energy
+&END GLOBAL
+&FORCE_EVAL
+  METHOD FIST
+  &MM
+   &FORCEFIELD
+     &SPLINE
+       EMAX_SPLINE 200.0
+       EMAX_ACCURACY 100.0
+       EPS_SPLINE 1.0E-8
+       RCUT_NB 10.0
+       R0_NB 0.8
+       #UNIQUE_SPLINE T
+     &END SPLINE
+     &BOND
+       ATOMS C H
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS C C
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS C O
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS O H
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BEND
+       ATOMS C O H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS O C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS C C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS C C O
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS H C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+&CHARGE
+ATOM O
+CHARGE -0.4
+&END CHARGE
+&CHARGE
+ATOM H
+CHARGE 0.1
+&END CHARGE
+&CHARGE
+ATOM C
+CHARGE -0.1
+&END CHARGE
+     EI_SCALE14 1.0
+     VDW_SCALE14 1.0
+     SCALE_CUTOFF T
+&NONBONDED
+&GENPOT
+ATOMS H H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00380879917604 2.31204899506
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00932961451403 2.92956277419
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0228527950562 3.71200526729
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0107729109022 2.76596119741
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0263881347549 3.50470815112
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O O
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0304703934083 3.30898755256
+VARIABLES r
+&END GENPOT
+&END NONBONDED
+&NONBONDED14
+&GENPOT
+ATOMS H H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00380879917604 1.61843429654
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00932961451403 2.05069394193
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0228527950562 2.59840368711
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0107729109022 1.93617283818
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0263881347549 2.45329570578
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O O
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0304703934083 2.31629128679
+VARIABLES r
+&END GENPOT
+&END NONBONDED14
+   &END FORCEFIELD
+   &POISSON
+     PERIODIC NONE
+     POISSON_SOLVER ANALYTIC
+     &EWALD
+       EWALD_TYPE NONE
+       ALPHA 0.3
+       GMAX 25
+       O_SPLINE 6
+
+     &END EWALD
+    &END POISSON
+    &PRINT
+      &NEIGHBOR_LISTS
+        FILENAME __STD_OUT__
+      &END NEIGHBOR_LISTS
+      &FF_INFO
+      &END FF_INFO
+      &EWALD_INFO
+      &END EWALD_INFO
+    &END PRINT
+  &END MM
+   &SUBSYS
+&KIND O
+  MM_RADIUS 2.1
+&END KIND
+&KIND H
+  MM_RADIUS 0.5
+&END KIND
+&KIND C
+  MM_RADIUS 1.5
+&END KIND
+     &CELL
+       ABC 8.0 8.0 8.0
+       PERIODIC NONE
+     &END CELL
+     &COORD
+         C     -1.601187     1.908357     0.000095
+         C     -0.071160     1.693609    -0.000569
+         O      0.545930     2.985531     0.001638
+         H     -2.126633     0.949947     0.000481
+         H     -1.913125     2.468411     0.885351
+         H     -1.913931     2.468140    -0.885049
+         H      0.251446     1.147873    -0.889479
+         H      0.251769     1.144685     0.886258
+         H      1.501101     2.889364     0.001274
+     &END COORD
+     &TOPOLOGY
+       &GENERATE
+         CREATE_MOLECULES T
+       &END GENERATE
+       EXCLUDE_EI 1-2
+       EXCLUDE_VDW 1-1
+
+
+     &END TOPOLOGY
+   &END SUBSYS
+ &END FORCE_EVAL

tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-1_R_G.inp

@@ -0,0 +1,224 @@
+# The expected energy for this input is -0.0315824607617.
+&GLOBAL
+  PRINT_LEVEL MEDIUM
+  PROJECT_NAME ethanol_both_rcut10.0_e1-2_v1-1_R_G
+  RUN_TYPE energy
+&END GLOBAL
+&FORCE_EVAL
+  METHOD FIST
+  &MM
+   &FORCEFIELD
+     &SPLINE
+       EMAX_SPLINE 200.0
+       EMAX_ACCURACY 100.0
+       EPS_SPLINE 1.0E-8
+       RCUT_NB 10.0
+       R0_NB 0.8
+       #UNIQUE_SPLINE T
+     &END SPLINE
+     &BOND
+       ATOMS C H
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS C C
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS C O
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS O H
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BEND
+       ATOMS C O H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS O C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS C C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS C C O
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS H C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+&CHARGE
+ATOM O
+CHARGE -0.4
+&END CHARGE
+&CHARGE
+ATOM H
+CHARGE 0.1
+&END CHARGE
+&CHARGE
+ATOM C
+CHARGE -0.1
+&END CHARGE
+     EI_SCALE14 1.0
+     VDW_SCALE14 1.0
+     SCALE_CUTOFF F
+&NONBONDED
+&GENPOT
+ATOMS H H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00380879917604 2.31204899506
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00932961451403 2.92956277419
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0228527950562 3.71200526729
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0107729109022 2.76596119741
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0263881347549 3.50470815112
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O O
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0304703934083 3.30898755256
+VARIABLES r
+&END GENPOT
+&END NONBONDED
+&NONBONDED14
+&GENPOT
+ATOMS H H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00380879917604 1.61843429654
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00932961451403 2.05069394193
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0228527950562 2.59840368711
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0107729109022 1.93617283818
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0263881347549 2.45329570578
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O O
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0304703934083 2.31629128679
+VARIABLES r
+&END GENPOT
+&END NONBONDED14
+   &END FORCEFIELD
+   &POISSON
+     PERIODIC NONE
+     POISSON_SOLVER ANALYTIC
+     &EWALD
+       EWALD_TYPE NONE
+       ALPHA 0.3
+       GMAX 25
+       O_SPLINE 6
+
+     &END EWALD
+    &END POISSON
+    &PRINT
+      &NEIGHBOR_LISTS
+        FILENAME __STD_OUT__
+      &END NEIGHBOR_LISTS
+      &FF_INFO
+      &END FF_INFO
+      &EWALD_INFO
+      &END EWALD_INFO
+    &END PRINT
+  &END MM
+   &SUBSYS
+&KIND O
+  MM_RADIUS 2.1
+&END KIND
+&KIND H
+  MM_RADIUS 0.5
+&END KIND
+&KIND C
+  MM_RADIUS 1.5
+&END KIND
+     &CELL
+       ABC 8.0 8.0 8.0
+       PERIODIC NONE
+     &END CELL
+     &COORD
+         C     -1.601187     1.908357     0.000095
+         C     -0.071160     1.693609    -0.000569
+         O      0.545930     2.985531     0.001638
+         H     -2.126633     0.949947     0.000481
+         H     -1.913125     2.468411     0.885351
+         H     -1.913931     2.468140    -0.885049
+         H      0.251446     1.147873    -0.889479
+         H      0.251769     1.144685     0.886258
+         H      1.501101     2.889364     0.001274
+     &END COORD
+     &TOPOLOGY
+       &GENERATE
+         CREATE_MOLECULES T
+       &END GENERATE
+       EXCLUDE_EI 1-2
+       EXCLUDE_VDW 1-1
+
+
+     &END TOPOLOGY
+   &END SUBSYS
+ &END FORCE_EVAL

tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-1__SG.inp

@@ -0,0 +1,216 @@
+# The expected energy for this input is -0.0315803226989.
+&GLOBAL
+  PRINT_LEVEL MEDIUM
+  PROJECT_NAME ethanol_both_rcut10.0_e1-2_v1-1__SG
+  RUN_TYPE energy
+&END GLOBAL
+&FORCE_EVAL
+  METHOD FIST
+  &MM
+   &FORCEFIELD
+     &SPLINE
+       EMAX_SPLINE 200.0
+       EMAX_ACCURACY 100.0
+       EPS_SPLINE 1.0E-8
+       RCUT_NB 10.0
+       R0_NB 0.8
+       #UNIQUE_SPLINE T
+     &END SPLINE
+     &BOND
+       ATOMS C H
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS C C
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS C O
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS O H
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BEND
+       ATOMS C O H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS O C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS C C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS C C O
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS H C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+&CHARGE
+ATOM O
+CHARGE -0.4
+&END CHARGE
+&CHARGE
+ATOM H
+CHARGE 0.1
+&END CHARGE
+&CHARGE
+ATOM C
+CHARGE -0.1
+&END CHARGE
+     EI_SCALE14 1.0
+     VDW_SCALE14 1.0
+     SCALE_CUTOFF T
+&NONBONDED
+&GENPOT
+ATOMS H H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00380879917604 2.31204899506
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00932961451403 2.92956277419
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0228527950562 3.71200526729
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0107729109022 2.76596119741
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0263881347549 3.50470815112
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O O
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0304703934083 3.30898755256
+VARIABLES r
+&END GENPOT
+&END NONBONDED
+&NONBONDED14
+&GENPOT
+ATOMS H H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00380879917604 1.61843429654
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00932961451403 2.05069394193
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0228527950562 2.59840368711
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0107729109022 1.93617283818
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0263881347549 2.45329570578
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O O
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0304703934083 2.31629128679
+VARIABLES r
+&END GENPOT
+&END NONBONDED14
+   &END FORCEFIELD
+   &POISSON
+     PERIODIC NONE
+     POISSON_SOLVER ANALYTIC
+     &EWALD
+       EWALD_TYPE NONE
+       ALPHA 0.3
+       GMAX 25
+       O_SPLINE 6
+
+     &END EWALD
+    &END POISSON
+    &PRINT
+      &NEIGHBOR_LISTS
+        FILENAME __STD_OUT__
+      &END NEIGHBOR_LISTS
+      &FF_INFO
+      &END FF_INFO
+      &EWALD_INFO
+      &END EWALD_INFO
+    &END PRINT
+  &END MM
+   &SUBSYS
+
+     &CELL
+       ABC 8.0 8.0 8.0
+       PERIODIC NONE
+     &END CELL
+     &COORD
+         C     -1.601187     1.908357     0.000095
+         C     -0.071160     1.693609    -0.000569
+         O      0.545930     2.985531     0.001638
+         H     -2.126633     0.949947     0.000481
+         H     -1.913125     2.468411     0.885351
+         H     -1.913931     2.468140    -0.885049
+         H      0.251446     1.147873    -0.889479
+         H      0.251769     1.144685     0.886258
+         H      1.501101     2.889364     0.001274
+     &END COORD
+     &TOPOLOGY
+       &GENERATE
+         CREATE_MOLECULES T
+       &END GENERATE
+       EXCLUDE_EI 1-2
+       EXCLUDE_VDW 1-1
+
+
+     &END TOPOLOGY
+   &END SUBSYS
+ &END FORCE_EVAL

tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-1___G.inp

@@ -0,0 +1,216 @@
+# The expected energy for this input is -0.0358219102676.
+&GLOBAL
+  PRINT_LEVEL MEDIUM
+  PROJECT_NAME ethanol_both_rcut10.0_e1-2_v1-1___G
+  RUN_TYPE energy
+&END GLOBAL
+&FORCE_EVAL
+  METHOD FIST
+  &MM
+   &FORCEFIELD
+     &SPLINE
+       EMAX_SPLINE 200.0
+       EMAX_ACCURACY 100.0
+       EPS_SPLINE 1.0E-8
+       RCUT_NB 10.0
+       R0_NB 0.8
+       #UNIQUE_SPLINE T
+     &END SPLINE
+     &BOND
+       ATOMS C H
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS C C
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS C O
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS O H
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BEND
+       ATOMS C O H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS O C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS C C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS C C O
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS H C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+&CHARGE
+ATOM O
+CHARGE -0.4
+&END CHARGE
+&CHARGE
+ATOM H
+CHARGE 0.1
+&END CHARGE
+&CHARGE
+ATOM C
+CHARGE -0.1
+&END CHARGE
+     EI_SCALE14 1.0
+     VDW_SCALE14 1.0
+     SCALE_CUTOFF F
+&NONBONDED
+&GENPOT
+ATOMS H H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00380879917604 2.31204899506
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00932961451403 2.92956277419
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0228527950562 3.71200526729
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0107729109022 2.76596119741
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0263881347549 3.50470815112
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O O
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0304703934083 3.30898755256
+VARIABLES r
+&END GENPOT
+&END NONBONDED
+&NONBONDED14
+&GENPOT
+ATOMS H H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00380879917604 1.61843429654
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00932961451403 2.05069394193
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0228527950562 2.59840368711
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0107729109022 1.93617283818
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0263881347549 2.45329570578
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O O
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0304703934083 2.31629128679
+VARIABLES r
+&END GENPOT
+&END NONBONDED14
+   &END FORCEFIELD
+   &POISSON
+     PERIODIC NONE
+     POISSON_SOLVER ANALYTIC
+     &EWALD
+       EWALD_TYPE NONE
+       ALPHA 0.3
+       GMAX 25
+       O_SPLINE 6
+
+     &END EWALD
+    &END POISSON
+    &PRINT
+      &NEIGHBOR_LISTS
+        FILENAME __STD_OUT__
+      &END NEIGHBOR_LISTS
+      &FF_INFO
+      &END FF_INFO
+      &EWALD_INFO
+      &END EWALD_INFO
+    &END PRINT
+  &END MM
+   &SUBSYS
+
+     &CELL
+       ABC 8.0 8.0 8.0
+       PERIODIC NONE
+     &END CELL
+     &COORD
+         C     -1.601187     1.908357     0.000095
+         C     -0.071160     1.693609    -0.000569
+         O      0.545930     2.985531     0.001638
+         H     -2.126633     0.949947     0.000481
+         H     -1.913125     2.468411     0.885351
+         H     -1.913931     2.468140    -0.885049
+         H      0.251446     1.147873    -0.889479
+         H      0.251769     1.144685     0.886258
+         H      1.501101     2.889364     0.001274
+     &END COORD
+     &TOPOLOGY
+       &GENERATE
+         CREATE_MOLECULES T
+       &END GENERATE
+       EXCLUDE_EI 1-2
+       EXCLUDE_VDW 1-1
+
+
+     &END TOPOLOGY
+   &END SUBSYS
+ &END FORCE_EVAL

tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-2_RSG.inp

@@ -0,0 +1,224 @@
+# The expected energy for this input is -0.0120395767387.
+&GLOBAL
+  PRINT_LEVEL MEDIUM
+  PROJECT_NAME ethanol_both_rcut10.0_e1-2_v1-2_RSG
+  RUN_TYPE energy
+&END GLOBAL
+&FORCE_EVAL
+  METHOD FIST
+  &MM
+   &FORCEFIELD
+     &SPLINE
+       EMAX_SPLINE 200.0
+       EMAX_ACCURACY 100.0
+       EPS_SPLINE 1.0E-8
+       RCUT_NB 10.0
+       R0_NB 0.8
+       #UNIQUE_SPLINE T
+     &END SPLINE
+     &BOND
+       ATOMS C H
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS C C
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS C O
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS O H
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BEND
+       ATOMS C O H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS O C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS C C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS C C O
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS H C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+&CHARGE
+ATOM O
+CHARGE -0.4
+&END CHARGE
+&CHARGE
+ATOM H
+CHARGE 0.1
+&END CHARGE
+&CHARGE
+ATOM C
+CHARGE -0.1
+&END CHARGE
+     EI_SCALE14 1.0
+     VDW_SCALE14 1.0
+     SCALE_CUTOFF T
+&NONBONDED
+&GENPOT
+ATOMS H H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00380879917604 2.31204899506
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00932961451403 2.92956277419
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0228527950562 3.71200526729
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0107729109022 2.76596119741
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0263881347549 3.50470815112
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O O
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0304703934083 3.30898755256
+VARIABLES r
+&END GENPOT
+&END NONBONDED
+&NONBONDED14
+&GENPOT
+ATOMS H H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00380879917604 1.61843429654
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00932961451403 2.05069394193
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0228527950562 2.59840368711
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0107729109022 1.93617283818
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0263881347549 2.45329570578
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O O
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0304703934083 2.31629128679
+VARIABLES r
+&END GENPOT
+&END NONBONDED14
+   &END FORCEFIELD
+   &POISSON
+     PERIODIC NONE
+     POISSON_SOLVER ANALYTIC
+     &EWALD
+       EWALD_TYPE NONE
+       ALPHA 0.3
+       GMAX 25
+       O_SPLINE 6
+
+     &END EWALD
+    &END POISSON
+    &PRINT
+      &NEIGHBOR_LISTS
+        FILENAME __STD_OUT__
+      &END NEIGHBOR_LISTS
+      &FF_INFO
+      &END FF_INFO
+      &EWALD_INFO
+      &END EWALD_INFO
+    &END PRINT
+  &END MM
+   &SUBSYS
+&KIND O
+  MM_RADIUS 2.1
+&END KIND
+&KIND H
+  MM_RADIUS 0.5
+&END KIND
+&KIND C
+  MM_RADIUS 1.5
+&END KIND
+     &CELL
+       ABC 8.0 8.0 8.0
+       PERIODIC NONE
+     &END CELL
+     &COORD
+         C     -1.601187     1.908357     0.000095
+         C     -0.071160     1.693609    -0.000569
+         O      0.545930     2.985531     0.001638
+         H     -2.126633     0.949947     0.000481
+         H     -1.913125     2.468411     0.885351
+         H     -1.913931     2.468140    -0.885049
+         H      0.251446     1.147873    -0.889479
+         H      0.251769     1.144685     0.886258
+         H      1.501101     2.889364     0.001274
+     &END COORD
+     &TOPOLOGY
+       &GENERATE
+         CREATE_MOLECULES T
+       &END GENERATE
+       EXCLUDE_EI 1-2
+       EXCLUDE_VDW 1-2
+
+
+     &END TOPOLOGY
+   &END SUBSYS
+ &END FORCE_EVAL

tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-2_R_G.inp

@@ -0,0 +1,224 @@
+# The expected energy for this input is -0.0162765489725.
+&GLOBAL
+  PRINT_LEVEL MEDIUM
+  PROJECT_NAME ethanol_both_rcut10.0_e1-2_v1-2_R_G
+  RUN_TYPE energy
+&END GLOBAL
+&FORCE_EVAL
+  METHOD FIST
+  &MM
+   &FORCEFIELD
+     &SPLINE
+       EMAX_SPLINE 200.0
+       EMAX_ACCURACY 100.0
+       EPS_SPLINE 1.0E-8
+       RCUT_NB 10.0
+       R0_NB 0.8
+       #UNIQUE_SPLINE T
+     &END SPLINE
+     &BOND
+       ATOMS C H
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS C C
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS C O
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS O H
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BEND
+       ATOMS C O H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS O C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS C C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS C C O
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS H C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+&CHARGE
+ATOM O
+CHARGE -0.4
+&END CHARGE
+&CHARGE
+ATOM H
+CHARGE 0.1
+&END CHARGE
+&CHARGE
+ATOM C
+CHARGE -0.1
+&END CHARGE
+     EI_SCALE14 1.0
+     VDW_SCALE14 1.0
+     SCALE_CUTOFF F
+&NONBONDED
+&GENPOT
+ATOMS H H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00380879917604 2.31204899506
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00932961451403 2.92956277419
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0228527950562 3.71200526729
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0107729109022 2.76596119741
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0263881347549 3.50470815112
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O O
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0304703934083 3.30898755256
+VARIABLES r
+&END GENPOT
+&END NONBONDED
+&NONBONDED14
+&GENPOT
+ATOMS H H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00380879917604 1.61843429654
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00932961451403 2.05069394193
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0228527950562 2.59840368711
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0107729109022 1.93617283818
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0263881347549 2.45329570578
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O O
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0304703934083 2.31629128679
+VARIABLES r
+&END GENPOT
+&END NONBONDED14
+   &END FORCEFIELD
+   &POISSON
+     PERIODIC NONE
+     POISSON_SOLVER ANALYTIC
+     &EWALD
+       EWALD_TYPE NONE
+       ALPHA 0.3
+       GMAX 25
+       O_SPLINE 6
+
+     &END EWALD
+    &END POISSON
+    &PRINT
+      &NEIGHBOR_LISTS
+        FILENAME __STD_OUT__
+      &END NEIGHBOR_LISTS
+      &FF_INFO
+      &END FF_INFO
+      &EWALD_INFO
+      &END EWALD_INFO
+    &END PRINT
+  &END MM
+   &SUBSYS
+&KIND O
+  MM_RADIUS 2.1
+&END KIND
+&KIND H
+  MM_RADIUS 0.5
+&END KIND
+&KIND C
+  MM_RADIUS 1.5
+&END KIND
+     &CELL
+       ABC 8.0 8.0 8.0
+       PERIODIC NONE
+     &END CELL
+     &COORD
+         C     -1.601187     1.908357     0.000095
+         C     -0.071160     1.693609    -0.000569
+         O      0.545930     2.985531     0.001638
+         H     -2.126633     0.949947     0.000481
+         H     -1.913125     2.468411     0.885351
+         H     -1.913931     2.468140    -0.885049
+         H      0.251446     1.147873    -0.889479
+         H      0.251769     1.144685     0.886258
+         H      1.501101     2.889364     0.001274
+     &END COORD
+     &TOPOLOGY
+       &GENERATE
+         CREATE_MOLECULES T
+       &END GENERATE
+       EXCLUDE_EI 1-2
+       EXCLUDE_VDW 1-2
+
+
+     &END TOPOLOGY
+   &END SUBSYS
+ &END FORCE_EVAL

tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-2__SG.inp

@@ -0,0 +1,216 @@
+# The expected energy for this input is -0.016279026334.
+&GLOBAL
+  PRINT_LEVEL MEDIUM
+  PROJECT_NAME ethanol_both_rcut10.0_e1-2_v1-2__SG
+  RUN_TYPE energy
+&END GLOBAL
+&FORCE_EVAL
+  METHOD FIST
+  &MM
+   &FORCEFIELD
+     &SPLINE
+       EMAX_SPLINE 200.0
+       EMAX_ACCURACY 100.0
+       EPS_SPLINE 1.0E-8
+       RCUT_NB 10.0
+       R0_NB 0.8
+       #UNIQUE_SPLINE T
+     &END SPLINE
+     &BOND
+       ATOMS C H
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS C C
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS C O
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS O H
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BEND
+       ATOMS C O H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS O C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS C C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS C C O
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS H C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+&CHARGE
+ATOM O
+CHARGE -0.4
+&END CHARGE
+&CHARGE
+ATOM H
+CHARGE 0.1
+&END CHARGE
+&CHARGE
+ATOM C
+CHARGE -0.1
+&END CHARGE
+     EI_SCALE14 1.0
+     VDW_SCALE14 1.0
+     SCALE_CUTOFF T
+&NONBONDED
+&GENPOT
+ATOMS H H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00380879917604 2.31204899506
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00932961451403 2.92956277419
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0228527950562 3.71200526729
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0107729109022 2.76596119741
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0263881347549 3.50470815112
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O O
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0304703934083 3.30898755256
+VARIABLES r
+&END GENPOT
+&END NONBONDED
+&NONBONDED14
+&GENPOT
+ATOMS H H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00380879917604 1.61843429654
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00932961451403 2.05069394193
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0228527950562 2.59840368711
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0107729109022 1.93617283818
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0263881347549 2.45329570578
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O O
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0304703934083 2.31629128679
+VARIABLES r
+&END GENPOT
+&END NONBONDED14
+   &END FORCEFIELD
+   &POISSON
+     PERIODIC NONE
+     POISSON_SOLVER ANALYTIC
+     &EWALD
+       EWALD_TYPE NONE
+       ALPHA 0.3
+       GMAX 25
+       O_SPLINE 6
+
+     &END EWALD
+    &END POISSON
+    &PRINT
+      &NEIGHBOR_LISTS
+        FILENAME __STD_OUT__
+      &END NEIGHBOR_LISTS
+      &FF_INFO
+      &END FF_INFO
+      &EWALD_INFO
+      &END EWALD_INFO
+    &END PRINT
+  &END MM
+   &SUBSYS
+
+     &CELL
+       ABC 8.0 8.0 8.0
+       PERIODIC NONE
+     &END CELL
+     &COORD
+         C     -1.601187     1.908357     0.000095
+         C     -0.071160     1.693609    -0.000569
+         O      0.545930     2.985531     0.001638
+         H     -2.126633     0.949947     0.000481
+         H     -1.913125     2.468411     0.885351
+         H     -1.913931     2.468140    -0.885049
+         H      0.251446     1.147873    -0.889479
+         H      0.251769     1.144685     0.886258
+         H      1.501101     2.889364     0.001274
+     &END COORD
+     &TOPOLOGY
+       &GENERATE
+         CREATE_MOLECULES T
+       &END GENERATE
+       EXCLUDE_EI 1-2
+       EXCLUDE_VDW 1-2
+
+
+     &END TOPOLOGY
+   &END SUBSYS
+ &END FORCE_EVAL

tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-2___G.inp

@@ -0,0 +1,216 @@
+# The expected energy for this input is -0.0205159984784.
+&GLOBAL
+  PRINT_LEVEL MEDIUM
+  PROJECT_NAME ethanol_both_rcut10.0_e1-2_v1-2___G
+  RUN_TYPE energy
+&END GLOBAL
+&FORCE_EVAL
+  METHOD FIST
+  &MM
+   &FORCEFIELD
+     &SPLINE
+       EMAX_SPLINE 200.0
+       EMAX_ACCURACY 100.0
+       EPS_SPLINE 1.0E-8
+       RCUT_NB 10.0
+       R0_NB 0.8
+       #UNIQUE_SPLINE T
+     &END SPLINE
+     &BOND
+       ATOMS C H
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS C C
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS C O
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS O H
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BEND
+       ATOMS C O H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS O C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS C C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS C C O
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS H C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+&CHARGE
+ATOM O
+CHARGE -0.4
+&END CHARGE
+&CHARGE
+ATOM H
+CHARGE 0.1
+&END CHARGE
+&CHARGE
+ATOM C
+CHARGE -0.1
+&END CHARGE
+     EI_SCALE14 1.0
+     VDW_SCALE14 1.0
+     SCALE_CUTOFF F
+&NONBONDED
+&GENPOT
+ATOMS H H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00380879917604 2.31204899506
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00932961451403 2.92956277419
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0228527950562 3.71200526729
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0107729109022 2.76596119741
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0263881347549 3.50470815112
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O O
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0304703934083 3.30898755256
+VARIABLES r
+&END GENPOT
+&END NONBONDED
+&NONBONDED14
+&GENPOT
+ATOMS H H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00380879917604 1.61843429654
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00932961451403 2.05069394193
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0228527950562 2.59840368711
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0107729109022 1.93617283818
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0263881347549 2.45329570578
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O O
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0304703934083 2.31629128679
+VARIABLES r
+&END GENPOT
+&END NONBONDED14
+   &END FORCEFIELD
+   &POISSON
+     PERIODIC NONE
+     POISSON_SOLVER ANALYTIC
+     &EWALD
+       EWALD_TYPE NONE
+       ALPHA 0.3
+       GMAX 25
+       O_SPLINE 6
+
+     &END EWALD
+    &END POISSON
+    &PRINT
+      &NEIGHBOR_LISTS
+        FILENAME __STD_OUT__
+      &END NEIGHBOR_LISTS
+      &FF_INFO
+      &END FF_INFO
+      &EWALD_INFO
+      &END EWALD_INFO
+    &END PRINT
+  &END MM
+   &SUBSYS
+
+     &CELL
+       ABC 8.0 8.0 8.0
+       PERIODIC NONE
+     &END CELL
+     &COORD
+         C     -1.601187     1.908357     0.000095
+         C     -0.071160     1.693609    -0.000569
+         O      0.545930     2.985531     0.001638
+         H     -2.126633     0.949947     0.000481
+         H     -1.913125     2.468411     0.885351
+         H     -1.913931     2.468140    -0.885049
+         H      0.251446     1.147873    -0.889479
+         H      0.251769     1.144685     0.886258
+         H      1.501101     2.889364     0.001274
+     &END COORD
+     &TOPOLOGY
+       &GENERATE
+         CREATE_MOLECULES T
+       &END GENERATE
+       EXCLUDE_EI 1-2
+       EXCLUDE_VDW 1-2
+
+
+     &END TOPOLOGY
+   &END SUBSYS
+ &END FORCE_EVAL

tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-3_RSG.inp

@@ -0,0 +1,224 @@
+# The expected energy for this input is -0.00939425791323.
+&GLOBAL
+  PRINT_LEVEL MEDIUM
+  PROJECT_NAME ethanol_both_rcut10.0_e1-2_v1-3_RSG
+  RUN_TYPE energy
+&END GLOBAL
+&FORCE_EVAL
+  METHOD FIST
+  &MM
+   &FORCEFIELD
+     &SPLINE
+       EMAX_SPLINE 200.0
+       EMAX_ACCURACY 100.0
+       EPS_SPLINE 1.0E-8
+       RCUT_NB 10.0
+       R0_NB 0.8
+       #UNIQUE_SPLINE T
+     &END SPLINE
+     &BOND
+       ATOMS C H
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS C C
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS C O
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS O H
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BEND
+       ATOMS C O H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS O C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS C C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS C C O
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS H C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+&CHARGE
+ATOM O
+CHARGE -0.4
+&END CHARGE
+&CHARGE
+ATOM H
+CHARGE 0.1
+&END CHARGE
+&CHARGE
+ATOM C
+CHARGE -0.1
+&END CHARGE
+     EI_SCALE14 1.0
+     VDW_SCALE14 1.0
+     SCALE_CUTOFF T
+&NONBONDED
+&GENPOT
+ATOMS H H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00380879917604 2.31204899506
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00932961451403 2.92956277419
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0228527950562 3.71200526729
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0107729109022 2.76596119741
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0263881347549 3.50470815112
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O O
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0304703934083 3.30898755256
+VARIABLES r
+&END GENPOT
+&END NONBONDED
+&NONBONDED14
+&GENPOT
+ATOMS H H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00380879917604 1.61843429654
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00932961451403 2.05069394193
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0228527950562 2.59840368711
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0107729109022 1.93617283818
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0263881347549 2.45329570578
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O O
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0304703934083 2.31629128679
+VARIABLES r
+&END GENPOT
+&END NONBONDED14
+   &END FORCEFIELD
+   &POISSON
+     PERIODIC NONE
+     POISSON_SOLVER ANALYTIC
+     &EWALD
+       EWALD_TYPE NONE
+       ALPHA 0.3
+       GMAX 25
+       O_SPLINE 6
+
+     &END EWALD
+    &END POISSON
+    &PRINT
+      &NEIGHBOR_LISTS
+        FILENAME __STD_OUT__
+      &END NEIGHBOR_LISTS
+      &FF_INFO
+      &END FF_INFO
+      &EWALD_INFO
+      &END EWALD_INFO
+    &END PRINT
+  &END MM
+   &SUBSYS
+&KIND O
+  MM_RADIUS 2.1
+&END KIND
+&KIND H
+  MM_RADIUS 0.5
+&END KIND
+&KIND C
+  MM_RADIUS 1.5
+&END KIND
+     &CELL
+       ABC 8.0 8.0 8.0
+       PERIODIC NONE
+     &END CELL
+     &COORD
+         C     -1.601187     1.908357     0.000095
+         C     -0.071160     1.693609    -0.000569
+         O      0.545930     2.985531     0.001638
+         H     -2.126633     0.949947     0.000481
+         H     -1.913125     2.468411     0.885351
+         H     -1.913931     2.468140    -0.885049
+         H      0.251446     1.147873    -0.889479
+         H      0.251769     1.144685     0.886258
+         H      1.501101     2.889364     0.001274
+     &END COORD
+     &TOPOLOGY
+       &GENERATE
+         CREATE_MOLECULES T
+       &END GENERATE
+       EXCLUDE_EI 1-2
+       EXCLUDE_VDW 1-3
+
+
+     &END TOPOLOGY
+   &END SUBSYS
+ &END FORCE_EVAL

tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-3_R_G.inp

@@ -0,0 +1,224 @@
+# The expected energy for this input is -0.013627897884.
+&GLOBAL
+  PRINT_LEVEL MEDIUM
+  PROJECT_NAME ethanol_both_rcut10.0_e1-2_v1-3_R_G
+  RUN_TYPE energy
+&END GLOBAL
+&FORCE_EVAL
+  METHOD FIST
+  &MM
+   &FORCEFIELD
+     &SPLINE
+       EMAX_SPLINE 200.0
+       EMAX_ACCURACY 100.0
+       EPS_SPLINE 1.0E-8
+       RCUT_NB 10.0
+       R0_NB 0.8
+       #UNIQUE_SPLINE T
+     &END SPLINE
+     &BOND
+       ATOMS C H
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS C C
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS C O
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS O H
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BEND
+       ATOMS C O H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS O C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS C C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS C C O
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS H C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+&CHARGE
+ATOM O
+CHARGE -0.4
+&END CHARGE
+&CHARGE
+ATOM H
+CHARGE 0.1
+&END CHARGE
+&CHARGE
+ATOM C
+CHARGE -0.1
+&END CHARGE
+     EI_SCALE14 1.0
+     VDW_SCALE14 1.0
+     SCALE_CUTOFF F
+&NONBONDED
+&GENPOT
+ATOMS H H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00380879917604 2.31204899506
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00932961451403 2.92956277419
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0228527950562 3.71200526729
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0107729109022 2.76596119741
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0263881347549 3.50470815112
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O O
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0304703934083 3.30898755256
+VARIABLES r
+&END GENPOT
+&END NONBONDED
+&NONBONDED14
+&GENPOT
+ATOMS H H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00380879917604 1.61843429654
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00932961451403 2.05069394193
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0228527950562 2.59840368711
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0107729109022 1.93617283818
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0263881347549 2.45329570578
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O O
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0304703934083 2.31629128679
+VARIABLES r
+&END GENPOT
+&END NONBONDED14
+   &END FORCEFIELD
+   &POISSON
+     PERIODIC NONE
+     POISSON_SOLVER ANALYTIC
+     &EWALD
+       EWALD_TYPE NONE
+       ALPHA 0.3
+       GMAX 25
+       O_SPLINE 6
+
+     &END EWALD
+    &END POISSON
+    &PRINT
+      &NEIGHBOR_LISTS
+        FILENAME __STD_OUT__
+      &END NEIGHBOR_LISTS
+      &FF_INFO
+      &END FF_INFO
+      &EWALD_INFO
+      &END EWALD_INFO
+    &END PRINT
+  &END MM
+   &SUBSYS
+&KIND O
+  MM_RADIUS 2.1
+&END KIND
+&KIND H
+  MM_RADIUS 0.5
+&END KIND
+&KIND C
+  MM_RADIUS 1.5
+&END KIND
+     &CELL
+       ABC 8.0 8.0 8.0
+       PERIODIC NONE
+     &END CELL
+     &COORD
+         C     -1.601187     1.908357     0.000095
+         C     -0.071160     1.693609    -0.000569
+         O      0.545930     2.985531     0.001638
+         H     -2.126633     0.949947     0.000481
+         H     -1.913125     2.468411     0.885351
+         H     -1.913931     2.468140    -0.885049
+         H      0.251446     1.147873    -0.889479
+         H      0.251769     1.144685     0.886258
+         H      1.501101     2.889364     0.001274
+     &END COORD
+     &TOPOLOGY
+       &GENERATE
+         CREATE_MOLECULES T
+       &END GENERATE
+       EXCLUDE_EI 1-2
+       EXCLUDE_VDW 1-3
+
+
+     &END TOPOLOGY
+   &END SUBSYS
+ &END FORCE_EVAL

tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-3__SG.inp

@@ -0,0 +1,216 @@
+# The expected energy for this input is -0.0136337075086.
+&GLOBAL
+  PRINT_LEVEL MEDIUM
+  PROJECT_NAME ethanol_both_rcut10.0_e1-2_v1-3__SG
+  RUN_TYPE energy
+&END GLOBAL
+&FORCE_EVAL
+  METHOD FIST
+  &MM
+   &FORCEFIELD
+     &SPLINE
+       EMAX_SPLINE 200.0
+       EMAX_ACCURACY 100.0
+       EPS_SPLINE 1.0E-8
+       RCUT_NB 10.0
+       R0_NB 0.8
+       #UNIQUE_SPLINE T
+     &END SPLINE
+     &BOND
+       ATOMS C H
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS C C
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS C O
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS O H
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BEND
+       ATOMS C O H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS O C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS C C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS C C O
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS H C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+&CHARGE
+ATOM O
+CHARGE -0.4
+&END CHARGE
+&CHARGE
+ATOM H
+CHARGE 0.1
+&END CHARGE
+&CHARGE
+ATOM C
+CHARGE -0.1
+&END CHARGE
+     EI_SCALE14 1.0
+     VDW_SCALE14 1.0
+     SCALE_CUTOFF T
+&NONBONDED
+&GENPOT
+ATOMS H H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00380879917604 2.31204899506
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00932961451403 2.92956277419
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0228527950562 3.71200526729
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0107729109022 2.76596119741
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0263881347549 3.50470815112
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O O
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0304703934083 3.30898755256
+VARIABLES r
+&END GENPOT
+&END NONBONDED
+&NONBONDED14
+&GENPOT
+ATOMS H H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00380879917604 1.61843429654
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00932961451403 2.05069394193
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0228527950562 2.59840368711
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0107729109022 1.93617283818
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0263881347549 2.45329570578
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O O
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0304703934083 2.31629128679
+VARIABLES r
+&END GENPOT
+&END NONBONDED14
+   &END FORCEFIELD
+   &POISSON
+     PERIODIC NONE
+     POISSON_SOLVER ANALYTIC
+     &EWALD
+       EWALD_TYPE NONE
+       ALPHA 0.3
+       GMAX 25
+       O_SPLINE 6
+
+     &END EWALD
+    &END POISSON
+    &PRINT
+      &NEIGHBOR_LISTS
+        FILENAME __STD_OUT__
+      &END NEIGHBOR_LISTS
+      &FF_INFO
+      &END FF_INFO
+      &EWALD_INFO
+      &END EWALD_INFO
+    &END PRINT
+  &END MM
+   &SUBSYS
+
+     &CELL
+       ABC 8.0 8.0 8.0
+       PERIODIC NONE
+     &END CELL
+     &COORD
+         C     -1.601187     1.908357     0.000095
+         C     -0.071160     1.693609    -0.000569
+         O      0.545930     2.985531     0.001638
+         H     -2.126633     0.949947     0.000481
+         H     -1.913125     2.468411     0.885351
+         H     -1.913931     2.468140    -0.885049
+         H      0.251446     1.147873    -0.889479
+         H      0.251769     1.144685     0.886258
+         H      1.501101     2.889364     0.001274
+     &END COORD
+     &TOPOLOGY
+       &GENERATE
+         CREATE_MOLECULES T
+       &END GENERATE
+       EXCLUDE_EI 1-2
+       EXCLUDE_VDW 1-3
+
+
+     &END TOPOLOGY
+   &END SUBSYS
+ &END FORCE_EVAL

tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-3___G.inp

@@ -0,0 +1,216 @@
+# The expected energy for this input is -0.0178673473898.
+&GLOBAL
+  PRINT_LEVEL MEDIUM
+  PROJECT_NAME ethanol_both_rcut10.0_e1-2_v1-3___G
+  RUN_TYPE energy
+&END GLOBAL
+&FORCE_EVAL
+  METHOD FIST
+  &MM
+   &FORCEFIELD
+     &SPLINE
+       EMAX_SPLINE 200.0
+       EMAX_ACCURACY 100.0
+       EPS_SPLINE 1.0E-8
+       RCUT_NB 10.0
+       R0_NB 0.8
+       #UNIQUE_SPLINE T
+     &END SPLINE
+     &BOND
+       ATOMS C H
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS C C
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS C O
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS O H
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BEND
+       ATOMS C O H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS O C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS C C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS C C O
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS H C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+&CHARGE
+ATOM O
+CHARGE -0.4
+&END CHARGE
+&CHARGE
+ATOM H
+CHARGE 0.1
+&END CHARGE
+&CHARGE
+ATOM C
+CHARGE -0.1
+&END CHARGE
+     EI_SCALE14 1.0
+     VDW_SCALE14 1.0
+     SCALE_CUTOFF F
+&NONBONDED
+&GENPOT
+ATOMS H H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00380879917604 2.31204899506
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00932961451403 2.92956277419
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0228527950562 3.71200526729
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0107729109022 2.76596119741
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0263881347549 3.50470815112
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O O
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0304703934083 3.30898755256
+VARIABLES r
+&END GENPOT
+&END NONBONDED
+&NONBONDED14
+&GENPOT
+ATOMS H H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00380879917604 1.61843429654
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00932961451403 2.05069394193
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0228527950562 2.59840368711
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0107729109022 1.93617283818
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0263881347549 2.45329570578
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O O
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0304703934083 2.31629128679
+VARIABLES r
+&END GENPOT
+&END NONBONDED14
+   &END FORCEFIELD
+   &POISSON
+     PERIODIC NONE
+     POISSON_SOLVER ANALYTIC
+     &EWALD
+       EWALD_TYPE NONE
+       ALPHA 0.3
+       GMAX 25
+       O_SPLINE 6
+
+     &END EWALD
+    &END POISSON
+    &PRINT
+      &NEIGHBOR_LISTS
+        FILENAME __STD_OUT__
+      &END NEIGHBOR_LISTS
+      &FF_INFO
+      &END FF_INFO
+      &EWALD_INFO
+      &END EWALD_INFO
+    &END PRINT
+  &END MM
+   &SUBSYS
+
+     &CELL
+       ABC 8.0 8.0 8.0
+       PERIODIC NONE
+     &END CELL
+     &COORD
+         C     -1.601187     1.908357     0.000095
+         C     -0.071160     1.693609    -0.000569
+         O      0.545930     2.985531     0.001638
+         H     -2.126633     0.949947     0.000481
+         H     -1.913125     2.468411     0.885351
+         H     -1.913931     2.468140    -0.885049
+         H      0.251446     1.147873    -0.889479
+         H      0.251769     1.144685     0.886258
+         H      1.501101     2.889364     0.001274
+     &END COORD
+     &TOPOLOGY
+       &GENERATE
+         CREATE_MOLECULES T
+       &END GENERATE
+       EXCLUDE_EI 1-2
+       EXCLUDE_VDW 1-3
+
+
+     &END TOPOLOGY
+   &END SUBSYS
+ &END FORCE_EVAL

tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-4_RSG.inp

@@ -0,0 +1,224 @@
+# The expected energy for this input is -0.00930826751564.
+&GLOBAL
+  PRINT_LEVEL MEDIUM
+  PROJECT_NAME ethanol_both_rcut10.0_e1-2_v1-4_RSG
+  RUN_TYPE energy
+&END GLOBAL
+&FORCE_EVAL
+  METHOD FIST
+  &MM
+   &FORCEFIELD
+     &SPLINE
+       EMAX_SPLINE 200.0
+       EMAX_ACCURACY 100.0
+       EPS_SPLINE 1.0E-8
+       RCUT_NB 10.0
+       R0_NB 0.8
+       #UNIQUE_SPLINE T
+     &END SPLINE
+     &BOND
+       ATOMS C H
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS C C
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS C O
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS O H
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BEND
+       ATOMS C O H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS O C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS C C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS C C O
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS H C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+&CHARGE
+ATOM O
+CHARGE -0.4
+&END CHARGE
+&CHARGE
+ATOM H
+CHARGE 0.1
+&END CHARGE
+&CHARGE
+ATOM C
+CHARGE -0.1
+&END CHARGE
+     EI_SCALE14 1.0
+     VDW_SCALE14 1.0
+     SCALE_CUTOFF T
+&NONBONDED
+&GENPOT
+ATOMS H H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00380879917604 2.31204899506
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00932961451403 2.92956277419
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0228527950562 3.71200526729
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0107729109022 2.76596119741
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0263881347549 3.50470815112
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O O
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0304703934083 3.30898755256
+VARIABLES r
+&END GENPOT
+&END NONBONDED
+&NONBONDED14
+&GENPOT
+ATOMS H H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00380879917604 1.61843429654
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00932961451403 2.05069394193
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0228527950562 2.59840368711
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0107729109022 1.93617283818
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0263881347549 2.45329570578
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O O
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0304703934083 2.31629128679
+VARIABLES r
+&END GENPOT
+&END NONBONDED14
+   &END FORCEFIELD
+   &POISSON
+     PERIODIC NONE
+     POISSON_SOLVER ANALYTIC
+     &EWALD
+       EWALD_TYPE NONE
+       ALPHA 0.3
+       GMAX 25
+       O_SPLINE 6
+
+     &END EWALD
+    &END POISSON
+    &PRINT
+      &NEIGHBOR_LISTS
+        FILENAME __STD_OUT__
+      &END NEIGHBOR_LISTS
+      &FF_INFO
+      &END FF_INFO
+      &EWALD_INFO
+      &END EWALD_INFO
+    &END PRINT
+  &END MM
+   &SUBSYS
+&KIND O
+  MM_RADIUS 2.1
+&END KIND
+&KIND H
+  MM_RADIUS 0.5
+&END KIND
+&KIND C
+  MM_RADIUS 1.5
+&END KIND
+     &CELL
+       ABC 8.0 8.0 8.0
+       PERIODIC NONE
+     &END CELL
+     &COORD
+         C     -1.601187     1.908357     0.000095
+         C     -0.071160     1.693609    -0.000569
+         O      0.545930     2.985531     0.001638
+         H     -2.126633     0.949947     0.000481
+         H     -1.913125     2.468411     0.885351
+         H     -1.913931     2.468140    -0.885049
+         H      0.251446     1.147873    -0.889479
+         H      0.251769     1.144685     0.886258
+         H      1.501101     2.889364     0.001274
+     &END COORD
+     &TOPOLOGY
+       &GENERATE
+         CREATE_MOLECULES T
+       &END GENERATE
+       EXCLUDE_EI 1-2
+       EXCLUDE_VDW 1-4
+
+
+     &END TOPOLOGY
+   &END SUBSYS
+ &END FORCE_EVAL

tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-4_R_G.inp

@@ -0,0 +1,224 @@
+# The expected energy for this input is -0.0135417619708.
+&GLOBAL
+  PRINT_LEVEL MEDIUM
+  PROJECT_NAME ethanol_both_rcut10.0_e1-2_v1-4_R_G
+  RUN_TYPE energy
+&END GLOBAL
+&FORCE_EVAL
+  METHOD FIST
+  &MM
+   &FORCEFIELD
+     &SPLINE
+       EMAX_SPLINE 200.0
+       EMAX_ACCURACY 100.0
+       EPS_SPLINE 1.0E-8
+       RCUT_NB 10.0
+       R0_NB 0.8
+       #UNIQUE_SPLINE T
+     &END SPLINE
+     &BOND
+       ATOMS C H
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS C C
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS C O
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS O H
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BEND
+       ATOMS C O H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS O C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS C C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS C C O
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS H C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+&CHARGE
+ATOM O
+CHARGE -0.4
+&END CHARGE
+&CHARGE
+ATOM H
+CHARGE 0.1
+&END CHARGE
+&CHARGE
+ATOM C
+CHARGE -0.1
+&END CHARGE
+     EI_SCALE14 1.0
+     VDW_SCALE14 1.0
+     SCALE_CUTOFF F
+&NONBONDED
+&GENPOT
+ATOMS H H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00380879917604 2.31204899506
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00932961451403 2.92956277419
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0228527950562 3.71200526729
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0107729109022 2.76596119741
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0263881347549 3.50470815112
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O O
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0304703934083 3.30898755256
+VARIABLES r
+&END GENPOT
+&END NONBONDED
+&NONBONDED14
+&GENPOT
+ATOMS H H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00380879917604 1.61843429654
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00932961451403 2.05069394193
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0228527950562 2.59840368711
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0107729109022 1.93617283818
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0263881347549 2.45329570578
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O O
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0304703934083 2.31629128679
+VARIABLES r
+&END GENPOT
+&END NONBONDED14
+   &END FORCEFIELD
+   &POISSON
+     PERIODIC NONE
+     POISSON_SOLVER ANALYTIC
+     &EWALD
+       EWALD_TYPE NONE
+       ALPHA 0.3
+       GMAX 25
+       O_SPLINE 6
+
+     &END EWALD
+    &END POISSON
+    &PRINT
+      &NEIGHBOR_LISTS
+        FILENAME __STD_OUT__
+      &END NEIGHBOR_LISTS
+      &FF_INFO
+      &END FF_INFO
+      &EWALD_INFO
+      &END EWALD_INFO
+    &END PRINT
+  &END MM
+   &SUBSYS
+&KIND O
+  MM_RADIUS 2.1
+&END KIND
+&KIND H
+  MM_RADIUS 0.5
+&END KIND
+&KIND C
+  MM_RADIUS 1.5
+&END KIND
+     &CELL
+       ABC 8.0 8.0 8.0
+       PERIODIC NONE
+     &END CELL
+     &COORD
+         C     -1.601187     1.908357     0.000095
+         C     -0.071160     1.693609    -0.000569
+         O      0.545930     2.985531     0.001638
+         H     -2.126633     0.949947     0.000481
+         H     -1.913125     2.468411     0.885351
+         H     -1.913931     2.468140    -0.885049
+         H      0.251446     1.147873    -0.889479
+         H      0.251769     1.144685     0.886258
+         H      1.501101     2.889364     0.001274
+     &END COORD
+     &TOPOLOGY
+       &GENERATE
+         CREATE_MOLECULES T
+       &END GENERATE
+       EXCLUDE_EI 1-2
+       EXCLUDE_VDW 1-4
+
+
+     &END TOPOLOGY
+   &END SUBSYS
+ &END FORCE_EVAL

tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-4__SG.inp

@@ -0,0 +1,216 @@
+# The expected energy for this input is -0.013547717111.
+&GLOBAL
+  PRINT_LEVEL MEDIUM
+  PROJECT_NAME ethanol_both_rcut10.0_e1-2_v1-4__SG
+  RUN_TYPE energy
+&END GLOBAL
+&FORCE_EVAL
+  METHOD FIST
+  &MM
+   &FORCEFIELD
+     &SPLINE
+       EMAX_SPLINE 200.0
+       EMAX_ACCURACY 100.0
+       EPS_SPLINE 1.0E-8
+       RCUT_NB 10.0
+       R0_NB 0.8
+       #UNIQUE_SPLINE T
+     &END SPLINE
+     &BOND
+       ATOMS C H
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS C C
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS C O
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS O H
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BEND
+       ATOMS C O H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS O C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS C C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS C C O
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS H C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+&CHARGE
+ATOM O
+CHARGE -0.4
+&END CHARGE
+&CHARGE
+ATOM H
+CHARGE 0.1
+&END CHARGE
+&CHARGE
+ATOM C
+CHARGE -0.1
+&END CHARGE
+     EI_SCALE14 1.0
+     VDW_SCALE14 1.0
+     SCALE_CUTOFF T
+&NONBONDED
+&GENPOT
+ATOMS H H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00380879917604 2.31204899506
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00932961451403 2.92956277419
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0228527950562 3.71200526729
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0107729109022 2.76596119741
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0263881347549 3.50470815112
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O O
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0304703934083 3.30898755256
+VARIABLES r
+&END GENPOT
+&END NONBONDED
+&NONBONDED14
+&GENPOT
+ATOMS H H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00380879917604 1.61843429654
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00932961451403 2.05069394193
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0228527950562 2.59840368711
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0107729109022 1.93617283818
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0263881347549 2.45329570578
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O O
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0304703934083 2.31629128679
+VARIABLES r
+&END GENPOT
+&END NONBONDED14
+   &END FORCEFIELD
+   &POISSON
+     PERIODIC NONE
+     POISSON_SOLVER ANALYTIC
+     &EWALD
+       EWALD_TYPE NONE
+       ALPHA 0.3
+       GMAX 25
+       O_SPLINE 6
+
+     &END EWALD
+    &END POISSON
+    &PRINT
+      &NEIGHBOR_LISTS
+        FILENAME __STD_OUT__
+      &END NEIGHBOR_LISTS
+      &FF_INFO
+      &END FF_INFO
+      &EWALD_INFO
+      &END EWALD_INFO
+    &END PRINT
+  &END MM
+   &SUBSYS
+
+     &CELL
+       ABC 8.0 8.0 8.0
+       PERIODIC NONE
+     &END CELL
+     &COORD
+         C     -1.601187     1.908357     0.000095
+         C     -0.071160     1.693609    -0.000569
+         O      0.545930     2.985531     0.001638
+         H     -2.126633     0.949947     0.000481
+         H     -1.913125     2.468411     0.885351
+         H     -1.913931     2.468140    -0.885049
+         H      0.251446     1.147873    -0.889479
+         H      0.251769     1.144685     0.886258
+         H      1.501101     2.889364     0.001274
+     &END COORD
+     &TOPOLOGY
+       &GENERATE
+         CREATE_MOLECULES T
+       &END GENERATE
+       EXCLUDE_EI 1-2
+       EXCLUDE_VDW 1-4
+
+
+     &END TOPOLOGY
+   &END SUBSYS
+ &END FORCE_EVAL

tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-4___G.inp

@@ -0,0 +1,216 @@
+# The expected energy for this input is -0.0177812114767.
+&GLOBAL
+  PRINT_LEVEL MEDIUM
+  PROJECT_NAME ethanol_both_rcut10.0_e1-2_v1-4___G
+  RUN_TYPE energy
+&END GLOBAL
+&FORCE_EVAL
+  METHOD FIST
+  &MM
+   &FORCEFIELD
+     &SPLINE
+       EMAX_SPLINE 200.0
+       EMAX_ACCURACY 100.0
+       EPS_SPLINE 1.0E-8
+       RCUT_NB 10.0
+       R0_NB 0.8
+       #UNIQUE_SPLINE T
+     &END SPLINE
+     &BOND
+       ATOMS C H
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS C C
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS C O
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS O H
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BEND
+       ATOMS C O H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS O C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS C C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS C C O
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS H C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+&CHARGE
+ATOM O
+CHARGE -0.4
+&END CHARGE
+&CHARGE
+ATOM H
+CHARGE 0.1
+&END CHARGE
+&CHARGE
+ATOM C
+CHARGE -0.1
+&END CHARGE
+     EI_SCALE14 1.0
+     VDW_SCALE14 1.0
+     SCALE_CUTOFF F
+&NONBONDED
+&GENPOT
+ATOMS H H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00380879917604 2.31204899506
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00932961451403 2.92956277419
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0228527950562 3.71200526729
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0107729109022 2.76596119741
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0263881347549 3.50470815112
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O O
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0304703934083 3.30898755256
+VARIABLES r
+&END GENPOT
+&END NONBONDED
+&NONBONDED14
+&GENPOT
+ATOMS H H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00380879917604 1.61843429654
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00932961451403 2.05069394193
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0228527950562 2.59840368711
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0107729109022 1.93617283818
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0263881347549 2.45329570578
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O O
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0304703934083 2.31629128679
+VARIABLES r
+&END GENPOT
+&END NONBONDED14
+   &END FORCEFIELD
+   &POISSON
+     PERIODIC NONE
+     POISSON_SOLVER ANALYTIC
+     &EWALD
+       EWALD_TYPE NONE
+       ALPHA 0.3
+       GMAX 25
+       O_SPLINE 6
+
+     &END EWALD
+    &END POISSON
+    &PRINT
+      &NEIGHBOR_LISTS
+        FILENAME __STD_OUT__
+      &END NEIGHBOR_LISTS
+      &FF_INFO
+      &END FF_INFO
+      &EWALD_INFO
+      &END EWALD_INFO
+    &END PRINT
+  &END MM
+   &SUBSYS
+
+     &CELL
+       ABC 8.0 8.0 8.0
+       PERIODIC NONE
+     &END CELL
+     &COORD
+         C     -1.601187     1.908357     0.000095
+         C     -0.071160     1.693609    -0.000569
+         O      0.545930     2.985531     0.001638
+         H     -2.126633     0.949947     0.000481
+         H     -1.913125     2.468411     0.885351
+         H     -1.913931     2.468140    -0.885049
+         H      0.251446     1.147873    -0.889479
+         H      0.251769     1.144685     0.886258
+         H      1.501101     2.889364     0.001274
+     &END COORD
+     &TOPOLOGY
+       &GENERATE
+         CREATE_MOLECULES T
+       &END GENERATE
+       EXCLUDE_EI 1-2
+       EXCLUDE_VDW 1-4
+
+
+     &END TOPOLOGY
+   &END SUBSYS
+ &END FORCE_EVAL

tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-1_RSG.inp

@@ -0,0 +1,224 @@
+# The expected energy for this input is -0.0187608913411.
+&GLOBAL
+  PRINT_LEVEL MEDIUM
+  PROJECT_NAME ethanol_both_rcut10.0_e1-3_v1-1_RSG
+  RUN_TYPE energy
+&END GLOBAL
+&FORCE_EVAL
+  METHOD FIST
+  &MM
+   &FORCEFIELD
+     &SPLINE
+       EMAX_SPLINE 200.0
+       EMAX_ACCURACY 100.0
+       EPS_SPLINE 1.0E-8
+       RCUT_NB 10.0
+       R0_NB 0.8
+       #UNIQUE_SPLINE T
+     &END SPLINE
+     &BOND
+       ATOMS C H
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS C C
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS C O
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS O H
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BEND
+       ATOMS C O H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS O C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS C C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS C C O
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS H C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+&CHARGE
+ATOM O
+CHARGE -0.4
+&END CHARGE
+&CHARGE
+ATOM H
+CHARGE 0.1
+&END CHARGE
+&CHARGE
+ATOM C
+CHARGE -0.1
+&END CHARGE
+     EI_SCALE14 1.0
+     VDW_SCALE14 1.0
+     SCALE_CUTOFF T
+&NONBONDED
+&GENPOT
+ATOMS H H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00380879917604 2.31204899506
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00932961451403 2.92956277419
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0228527950562 3.71200526729
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0107729109022 2.76596119741
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0263881347549 3.50470815112
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O O
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0304703934083 3.30898755256
+VARIABLES r
+&END GENPOT
+&END NONBONDED
+&NONBONDED14
+&GENPOT
+ATOMS H H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00380879917604 1.61843429654
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00932961451403 2.05069394193
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0228527950562 2.59840368711
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0107729109022 1.93617283818
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0263881347549 2.45329570578
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O O
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0304703934083 2.31629128679
+VARIABLES r
+&END GENPOT
+&END NONBONDED14
+   &END FORCEFIELD
+   &POISSON
+     PERIODIC NONE
+     POISSON_SOLVER ANALYTIC
+     &EWALD
+       EWALD_TYPE NONE
+       ALPHA 0.3
+       GMAX 25
+       O_SPLINE 6
+
+     &END EWALD
+    &END POISSON
+    &PRINT
+      &NEIGHBOR_LISTS
+        FILENAME __STD_OUT__
+      &END NEIGHBOR_LISTS
+      &FF_INFO
+      &END FF_INFO
+      &EWALD_INFO
+      &END EWALD_INFO
+    &END PRINT
+  &END MM
+   &SUBSYS
+&KIND O
+  MM_RADIUS 2.1
+&END KIND
+&KIND H
+  MM_RADIUS 0.5
+&END KIND
+&KIND C
+  MM_RADIUS 1.5
+&END KIND
+     &CELL
+       ABC 8.0 8.0 8.0
+       PERIODIC NONE
+     &END CELL
+     &COORD
+         C     -1.601187     1.908357     0.000095
+         C     -0.071160     1.693609    -0.000569
+         O      0.545930     2.985531     0.001638
+         H     -2.126633     0.949947     0.000481
+         H     -1.913125     2.468411     0.885351
+         H     -1.913931     2.468140    -0.885049
+         H      0.251446     1.147873    -0.889479
+         H      0.251769     1.144685     0.886258
+         H      1.501101     2.889364     0.001274
+     &END COORD
+     &TOPOLOGY
+       &GENERATE
+         CREATE_MOLECULES T
+       &END GENERATE
+       EXCLUDE_EI 1-3
+       EXCLUDE_VDW 1-1
+
+
+     &END TOPOLOGY
+   &END SUBSYS
+ &END FORCE_EVAL

tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-1_R_G.inp

@@ -0,0 +1,224 @@
+# The expected energy for this input is -0.0198274156596.
+&GLOBAL
+  PRINT_LEVEL MEDIUM
+  PROJECT_NAME ethanol_both_rcut10.0_e1-3_v1-1_R_G
+  RUN_TYPE energy
+&END GLOBAL
+&FORCE_EVAL
+  METHOD FIST
+  &MM
+   &FORCEFIELD
+     &SPLINE
+       EMAX_SPLINE 200.0
+       EMAX_ACCURACY 100.0
+       EPS_SPLINE 1.0E-8
+       RCUT_NB 10.0
+       R0_NB 0.8
+       #UNIQUE_SPLINE T
+     &END SPLINE
+     &BOND
+       ATOMS C H
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS C C
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS C O
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS O H
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BEND
+       ATOMS C O H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS O C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS C C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS C C O
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS H C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+&CHARGE
+ATOM O
+CHARGE -0.4
+&END CHARGE
+&CHARGE
+ATOM H
+CHARGE 0.1
+&END CHARGE
+&CHARGE
+ATOM C
+CHARGE -0.1
+&END CHARGE
+     EI_SCALE14 1.0
+     VDW_SCALE14 1.0
+     SCALE_CUTOFF F
+&NONBONDED
+&GENPOT
+ATOMS H H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00380879917604 2.31204899506
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00932961451403 2.92956277419
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0228527950562 3.71200526729
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0107729109022 2.76596119741
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0263881347549 3.50470815112
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O O
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0304703934083 3.30898755256
+VARIABLES r
+&END GENPOT
+&END NONBONDED
+&NONBONDED14
+&GENPOT
+ATOMS H H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00380879917604 1.61843429654
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00932961451403 2.05069394193
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0228527950562 2.59840368711
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0107729109022 1.93617283818
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0263881347549 2.45329570578
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O O
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0304703934083 2.31629128679
+VARIABLES r
+&END GENPOT
+&END NONBONDED14
+   &END FORCEFIELD
+   &POISSON
+     PERIODIC NONE
+     POISSON_SOLVER ANALYTIC
+     &EWALD
+       EWALD_TYPE NONE
+       ALPHA 0.3
+       GMAX 25
+       O_SPLINE 6
+
+     &END EWALD
+    &END POISSON
+    &PRINT
+      &NEIGHBOR_LISTS
+        FILENAME __STD_OUT__
+      &END NEIGHBOR_LISTS
+      &FF_INFO
+      &END FF_INFO
+      &EWALD_INFO
+      &END EWALD_INFO
+    &END PRINT
+  &END MM
+   &SUBSYS
+&KIND O
+  MM_RADIUS 2.1
+&END KIND
+&KIND H
+  MM_RADIUS 0.5
+&END KIND
+&KIND C
+  MM_RADIUS 1.5
+&END KIND
+     &CELL
+       ABC 8.0 8.0 8.0
+       PERIODIC NONE
+     &END CELL
+     &COORD
+         C     -1.601187     1.908357     0.000095
+         C     -0.071160     1.693609    -0.000569
+         O      0.545930     2.985531     0.001638
+         H     -2.126633     0.949947     0.000481
+         H     -1.913125     2.468411     0.885351
+         H     -1.913931     2.468140    -0.885049
+         H      0.251446     1.147873    -0.889479
+         H      0.251769     1.144685     0.886258
+         H      1.501101     2.889364     0.001274
+     &END COORD
+     &TOPOLOGY
+       &GENERATE
+         CREATE_MOLECULES T
+       &END GENERATE
+       EXCLUDE_EI 1-3
+       EXCLUDE_VDW 1-1
+
+
+     &END TOPOLOGY
+   &END SUBSYS
+ &END FORCE_EVAL

tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-1__SG.inp

@@ -0,0 +1,216 @@
+# The expected energy for this input is -0.0202264655482.
+&GLOBAL
+  PRINT_LEVEL MEDIUM
+  PROJECT_NAME ethanol_both_rcut10.0_e1-3_v1-1__SG
+  RUN_TYPE energy
+&END GLOBAL
+&FORCE_EVAL
+  METHOD FIST
+  &MM
+   &FORCEFIELD
+     &SPLINE
+       EMAX_SPLINE 200.0
+       EMAX_ACCURACY 100.0
+       EPS_SPLINE 1.0E-8
+       RCUT_NB 10.0
+       R0_NB 0.8
+       #UNIQUE_SPLINE T
+     &END SPLINE
+     &BOND
+       ATOMS C H
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS C C
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS C O
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS O H
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BEND
+       ATOMS C O H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS O C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS C C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS C C O
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS H C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+&CHARGE
+ATOM O
+CHARGE -0.4
+&END CHARGE
+&CHARGE
+ATOM H
+CHARGE 0.1
+&END CHARGE
+&CHARGE
+ATOM C
+CHARGE -0.1
+&END CHARGE
+     EI_SCALE14 1.0
+     VDW_SCALE14 1.0
+     SCALE_CUTOFF T
+&NONBONDED
+&GENPOT
+ATOMS H H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00380879917604 2.31204899506
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00932961451403 2.92956277419
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0228527950562 3.71200526729
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0107729109022 2.76596119741
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0263881347549 3.50470815112
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O O
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0304703934083 3.30898755256
+VARIABLES r
+&END GENPOT
+&END NONBONDED
+&NONBONDED14
+&GENPOT
+ATOMS H H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00380879917604 1.61843429654
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00932961451403 2.05069394193
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0228527950562 2.59840368711
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0107729109022 1.93617283818
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0263881347549 2.45329570578
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O O
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0304703934083 2.31629128679
+VARIABLES r
+&END GENPOT
+&END NONBONDED14
+   &END FORCEFIELD
+   &POISSON
+     PERIODIC NONE
+     POISSON_SOLVER ANALYTIC
+     &EWALD
+       EWALD_TYPE NONE
+       ALPHA 0.3
+       GMAX 25
+       O_SPLINE 6
+
+     &END EWALD
+    &END POISSON
+    &PRINT
+      &NEIGHBOR_LISTS
+        FILENAME __STD_OUT__
+      &END NEIGHBOR_LISTS
+      &FF_INFO
+      &END FF_INFO
+      &EWALD_INFO
+      &END EWALD_INFO
+    &END PRINT
+  &END MM
+   &SUBSYS
+
+     &CELL
+       ABC 8.0 8.0 8.0
+       PERIODIC NONE
+     &END CELL
+     &COORD
+         C     -1.601187     1.908357     0.000095
+         C     -0.071160     1.693609    -0.000569
+         O      0.545930     2.985531     0.001638
+         H     -2.126633     0.949947     0.000481
+         H     -1.913125     2.468411     0.885351
+         H     -1.913931     2.468140    -0.885049
+         H      0.251446     1.147873    -0.889479
+         H      0.251769     1.144685     0.886258
+         H      1.501101     2.889364     0.001274
+     &END COORD
+     &TOPOLOGY
+       &GENERATE
+         CREATE_MOLECULES T
+       &END GENERATE
+       EXCLUDE_EI 1-3
+       EXCLUDE_VDW 1-1
+
+
+     &END TOPOLOGY
+   &END SUBSYS
+ &END FORCE_EVAL

tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-1___G.inp

@@ -0,0 +1,216 @@
+# The expected energy for this input is -0.0212929898671.
+&GLOBAL
+  PRINT_LEVEL MEDIUM
+  PROJECT_NAME ethanol_both_rcut10.0_e1-3_v1-1___G
+  RUN_TYPE energy
+&END GLOBAL
+&FORCE_EVAL
+  METHOD FIST
+  &MM
+   &FORCEFIELD
+     &SPLINE
+       EMAX_SPLINE 200.0
+       EMAX_ACCURACY 100.0
+       EPS_SPLINE 1.0E-8
+       RCUT_NB 10.0
+       R0_NB 0.8
+       #UNIQUE_SPLINE T
+     &END SPLINE
+     &BOND
+       ATOMS C H
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS C C
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS C O
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS O H
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BEND
+       ATOMS C O H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS O C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS C C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS C C O
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS H C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+&CHARGE
+ATOM O
+CHARGE -0.4
+&END CHARGE
+&CHARGE
+ATOM H
+CHARGE 0.1
+&END CHARGE
+&CHARGE
+ATOM C
+CHARGE -0.1
+&END CHARGE
+     EI_SCALE14 1.0
+     VDW_SCALE14 1.0
+     SCALE_CUTOFF F
+&NONBONDED
+&GENPOT
+ATOMS H H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00380879917604 2.31204899506
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00932961451403 2.92956277419
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0228527950562 3.71200526729
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0107729109022 2.76596119741
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0263881347549 3.50470815112
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O O
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0304703934083 3.30898755256
+VARIABLES r
+&END GENPOT
+&END NONBONDED
+&NONBONDED14
+&GENPOT
+ATOMS H H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00380879917604 1.61843429654
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00932961451403 2.05069394193
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0228527950562 2.59840368711
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0107729109022 1.93617283818
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0263881347549 2.45329570578
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O O
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0304703934083 2.31629128679
+VARIABLES r
+&END GENPOT
+&END NONBONDED14
+   &END FORCEFIELD
+   &POISSON
+     PERIODIC NONE
+     POISSON_SOLVER ANALYTIC
+     &EWALD
+       EWALD_TYPE NONE
+       ALPHA 0.3
+       GMAX 25
+       O_SPLINE 6
+
+     &END EWALD
+    &END POISSON
+    &PRINT
+      &NEIGHBOR_LISTS
+        FILENAME __STD_OUT__
+      &END NEIGHBOR_LISTS
+      &FF_INFO
+      &END FF_INFO
+      &EWALD_INFO
+      &END EWALD_INFO
+    &END PRINT
+  &END MM
+   &SUBSYS
+
+     &CELL
+       ABC 8.0 8.0 8.0
+       PERIODIC NONE
+     &END CELL
+     &COORD
+         C     -1.601187     1.908357     0.000095
+         C     -0.071160     1.693609    -0.000569
+         O      0.545930     2.985531     0.001638
+         H     -2.126633     0.949947     0.000481
+         H     -1.913125     2.468411     0.885351
+         H     -1.913931     2.468140    -0.885049
+         H      0.251446     1.147873    -0.889479
+         H      0.251769     1.144685     0.886258
+         H      1.501101     2.889364     0.001274
+     &END COORD
+     &TOPOLOGY
+       &GENERATE
+         CREATE_MOLECULES T
+       &END GENERATE
+       EXCLUDE_EI 1-3
+       EXCLUDE_VDW 1-1
+
+
+     &END TOPOLOGY
+   &END SUBSYS
+ &END FORCE_EVAL

tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-2_RSG.inp

@@ -0,0 +1,224 @@
+# The expected energy for this input is -0.00345959497621.
+&GLOBAL
+  PRINT_LEVEL MEDIUM
+  PROJECT_NAME ethanol_both_rcut10.0_e1-3_v1-2_RSG
+  RUN_TYPE energy
+&END GLOBAL
+&FORCE_EVAL
+  METHOD FIST
+  &MM
+   &FORCEFIELD
+     &SPLINE
+       EMAX_SPLINE 200.0
+       EMAX_ACCURACY 100.0
+       EPS_SPLINE 1.0E-8
+       RCUT_NB 10.0
+       R0_NB 0.8
+       #UNIQUE_SPLINE T
+     &END SPLINE
+     &BOND
+       ATOMS C H
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS C C
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS C O
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS O H
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BEND
+       ATOMS C O H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS O C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS C C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS C C O
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS H C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+&CHARGE
+ATOM O
+CHARGE -0.4
+&END CHARGE
+&CHARGE
+ATOM H
+CHARGE 0.1
+&END CHARGE
+&CHARGE
+ATOM C
+CHARGE -0.1
+&END CHARGE
+     EI_SCALE14 1.0
+     VDW_SCALE14 1.0
+     SCALE_CUTOFF T
+&NONBONDED
+&GENPOT
+ATOMS H H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00380879917604 2.31204899506
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00932961451403 2.92956277419
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0228527950562 3.71200526729
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0107729109022 2.76596119741
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0263881347549 3.50470815112
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O O
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0304703934083 3.30898755256
+VARIABLES r
+&END GENPOT
+&END NONBONDED
+&NONBONDED14
+&GENPOT
+ATOMS H H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00380879917604 1.61843429654
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00932961451403 2.05069394193
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0228527950562 2.59840368711
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0107729109022 1.93617283818
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0263881347549 2.45329570578
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O O
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0304703934083 2.31629128679
+VARIABLES r
+&END GENPOT
+&END NONBONDED14
+   &END FORCEFIELD
+   &POISSON
+     PERIODIC NONE
+     POISSON_SOLVER ANALYTIC
+     &EWALD
+       EWALD_TYPE NONE
+       ALPHA 0.3
+       GMAX 25
+       O_SPLINE 6
+
+     &END EWALD
+    &END POISSON
+    &PRINT
+      &NEIGHBOR_LISTS
+        FILENAME __STD_OUT__
+      &END NEIGHBOR_LISTS
+      &FF_INFO
+      &END FF_INFO
+      &EWALD_INFO
+      &END EWALD_INFO
+    &END PRINT
+  &END MM
+   &SUBSYS
+&KIND O
+  MM_RADIUS 2.1
+&END KIND
+&KIND H
+  MM_RADIUS 0.5
+&END KIND
+&KIND C
+  MM_RADIUS 1.5
+&END KIND
+     &CELL
+       ABC 8.0 8.0 8.0
+       PERIODIC NONE
+     &END CELL
+     &COORD
+         C     -1.601187     1.908357     0.000095
+         C     -0.071160     1.693609    -0.000569
+         O      0.545930     2.985531     0.001638
+         H     -2.126633     0.949947     0.000481
+         H     -1.913125     2.468411     0.885351
+         H     -1.913931     2.468140    -0.885049
+         H      0.251446     1.147873    -0.889479
+         H      0.251769     1.144685     0.886258
+         H      1.501101     2.889364     0.001274
+     &END COORD
+     &TOPOLOGY
+       &GENERATE
+         CREATE_MOLECULES T
+       &END GENERATE
+       EXCLUDE_EI 1-3
+       EXCLUDE_VDW 1-2
+
+
+     &END TOPOLOGY
+   &END SUBSYS
+ &END FORCE_EVAL

tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-2_R_G.inp

@@ -0,0 +1,224 @@
+# The expected energy for this input is -0.00452150387044.
+&GLOBAL
+  PRINT_LEVEL MEDIUM
+  PROJECT_NAME ethanol_both_rcut10.0_e1-3_v1-2_R_G
+  RUN_TYPE energy
+&END GLOBAL
+&FORCE_EVAL
+  METHOD FIST
+  &MM
+   &FORCEFIELD
+     &SPLINE
+       EMAX_SPLINE 200.0
+       EMAX_ACCURACY 100.0
+       EPS_SPLINE 1.0E-8
+       RCUT_NB 10.0
+       R0_NB 0.8
+       #UNIQUE_SPLINE T
+     &END SPLINE
+     &BOND
+       ATOMS C H
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS C C
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS C O
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS O H
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BEND
+       ATOMS C O H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS O C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS C C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS C C O
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS H C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+&CHARGE
+ATOM O
+CHARGE -0.4
+&END CHARGE
+&CHARGE
+ATOM H
+CHARGE 0.1
+&END CHARGE
+&CHARGE
+ATOM C
+CHARGE -0.1
+&END CHARGE
+     EI_SCALE14 1.0
+     VDW_SCALE14 1.0
+     SCALE_CUTOFF F
+&NONBONDED
+&GENPOT
+ATOMS H H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00380879917604 2.31204899506
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00932961451403 2.92956277419
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0228527950562 3.71200526729
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0107729109022 2.76596119741
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0263881347549 3.50470815112
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O O
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0304703934083 3.30898755256
+VARIABLES r
+&END GENPOT
+&END NONBONDED
+&NONBONDED14
+&GENPOT
+ATOMS H H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00380879917604 1.61843429654
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00932961451403 2.05069394193
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0228527950562 2.59840368711
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0107729109022 1.93617283818
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0263881347549 2.45329570578
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O O
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0304703934083 2.31629128679
+VARIABLES r
+&END GENPOT
+&END NONBONDED14
+   &END FORCEFIELD
+   &POISSON
+     PERIODIC NONE
+     POISSON_SOLVER ANALYTIC
+     &EWALD
+       EWALD_TYPE NONE
+       ALPHA 0.3
+       GMAX 25
+       O_SPLINE 6
+
+     &END EWALD
+    &END POISSON
+    &PRINT
+      &NEIGHBOR_LISTS
+        FILENAME __STD_OUT__
+      &END NEIGHBOR_LISTS
+      &FF_INFO
+      &END FF_INFO
+      &EWALD_INFO
+      &END EWALD_INFO
+    &END PRINT
+  &END MM
+   &SUBSYS
+&KIND O
+  MM_RADIUS 2.1
+&END KIND
+&KIND H
+  MM_RADIUS 0.5
+&END KIND
+&KIND C
+  MM_RADIUS 1.5
+&END KIND
+     &CELL
+       ABC 8.0 8.0 8.0
+       PERIODIC NONE
+     &END CELL
+     &COORD
+         C     -1.601187     1.908357     0.000095
+         C     -0.071160     1.693609    -0.000569
+         O      0.545930     2.985531     0.001638
+         H     -2.126633     0.949947     0.000481
+         H     -1.913125     2.468411     0.885351
+         H     -1.913931     2.468140    -0.885049
+         H      0.251446     1.147873    -0.889479
+         H      0.251769     1.144685     0.886258
+         H      1.501101     2.889364     0.001274
+     &END COORD
+     &TOPOLOGY
+       &GENERATE
+         CREATE_MOLECULES T
+       &END GENERATE
+       EXCLUDE_EI 1-3
+       EXCLUDE_VDW 1-2
+
+
+     &END TOPOLOGY
+   &END SUBSYS
+ &END FORCE_EVAL

tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-2__SG.inp

@@ -0,0 +1,216 @@
+# The expected energy for this input is -0.00492516918334.
+&GLOBAL
+  PRINT_LEVEL MEDIUM
+  PROJECT_NAME ethanol_both_rcut10.0_e1-3_v1-2__SG
+  RUN_TYPE energy
+&END GLOBAL
+&FORCE_EVAL
+  METHOD FIST
+  &MM
+   &FORCEFIELD
+     &SPLINE
+       EMAX_SPLINE 200.0
+       EMAX_ACCURACY 100.0
+       EPS_SPLINE 1.0E-8
+       RCUT_NB 10.0
+       R0_NB 0.8
+       #UNIQUE_SPLINE T
+     &END SPLINE
+     &BOND
+       ATOMS C H
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS C C
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS C O
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS O H
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BEND
+       ATOMS C O H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS O C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS C C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS C C O
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS H C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+&CHARGE
+ATOM O
+CHARGE -0.4
+&END CHARGE
+&CHARGE
+ATOM H
+CHARGE 0.1
+&END CHARGE
+&CHARGE
+ATOM C
+CHARGE -0.1
+&END CHARGE
+     EI_SCALE14 1.0
+     VDW_SCALE14 1.0
+     SCALE_CUTOFF T
+&NONBONDED
+&GENPOT
+ATOMS H H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00380879917604 2.31204899506
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00932961451403 2.92956277419
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0228527950562 3.71200526729
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0107729109022 2.76596119741
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0263881347549 3.50470815112
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O O
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0304703934083 3.30898755256
+VARIABLES r
+&END GENPOT
+&END NONBONDED
+&NONBONDED14
+&GENPOT
+ATOMS H H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00380879917604 1.61843429654
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00932961451403 2.05069394193
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0228527950562 2.59840368711
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0107729109022 1.93617283818
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0263881347549 2.45329570578
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O O
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0304703934083 2.31629128679
+VARIABLES r
+&END GENPOT
+&END NONBONDED14
+   &END FORCEFIELD
+   &POISSON
+     PERIODIC NONE
+     POISSON_SOLVER ANALYTIC
+     &EWALD
+       EWALD_TYPE NONE
+       ALPHA 0.3
+       GMAX 25
+       O_SPLINE 6
+
+     &END EWALD
+    &END POISSON
+    &PRINT
+      &NEIGHBOR_LISTS
+        FILENAME __STD_OUT__
+      &END NEIGHBOR_LISTS
+      &FF_INFO
+      &END FF_INFO
+      &EWALD_INFO
+      &END EWALD_INFO
+    &END PRINT
+  &END MM
+   &SUBSYS
+
+     &CELL
+       ABC 8.0 8.0 8.0
+       PERIODIC NONE
+     &END CELL
+     &COORD
+         C     -1.601187     1.908357     0.000095
+         C     -0.071160     1.693609    -0.000569
+         O      0.545930     2.985531     0.001638
+         H     -2.126633     0.949947     0.000481
+         H     -1.913125     2.468411     0.885351
+         H     -1.913931     2.468140    -0.885049
+         H      0.251446     1.147873    -0.889479
+         H      0.251769     1.144685     0.886258
+         H      1.501101     2.889364     0.001274
+     &END COORD
+     &TOPOLOGY
+       &GENERATE
+         CREATE_MOLECULES T
+       &END GENERATE
+       EXCLUDE_EI 1-3
+       EXCLUDE_VDW 1-2
+
+
+     &END TOPOLOGY
+   &END SUBSYS
+ &END FORCE_EVAL

tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-2___G.inp

@@ -0,0 +1,216 @@
+# The expected energy for this input is -0.00598707807794.
+&GLOBAL
+  PRINT_LEVEL MEDIUM
+  PROJECT_NAME ethanol_both_rcut10.0_e1-3_v1-2___G
+  RUN_TYPE energy
+&END GLOBAL
+&FORCE_EVAL
+  METHOD FIST
+  &MM
+   &FORCEFIELD
+     &SPLINE
+       EMAX_SPLINE 200.0
+       EMAX_ACCURACY 100.0
+       EPS_SPLINE 1.0E-8
+       RCUT_NB 10.0
+       R0_NB 0.8
+       #UNIQUE_SPLINE T
+     &END SPLINE
+     &BOND
+       ATOMS C H
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS C C
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS C O
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS O H
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BEND
+       ATOMS C O H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS O C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS C C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS C C O
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS H C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+&CHARGE
+ATOM O
+CHARGE -0.4
+&END CHARGE
+&CHARGE
+ATOM H
+CHARGE 0.1
+&END CHARGE
+&CHARGE
+ATOM C
+CHARGE -0.1
+&END CHARGE
+     EI_SCALE14 1.0
+     VDW_SCALE14 1.0
+     SCALE_CUTOFF F
+&NONBONDED
+&GENPOT
+ATOMS H H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00380879917604 2.31204899506
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00932961451403 2.92956277419
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0228527950562 3.71200526729
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0107729109022 2.76596119741
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0263881347549 3.50470815112
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O O
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0304703934083 3.30898755256
+VARIABLES r
+&END GENPOT
+&END NONBONDED
+&NONBONDED14
+&GENPOT
+ATOMS H H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00380879917604 1.61843429654
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00932961451403 2.05069394193
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0228527950562 2.59840368711
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0107729109022 1.93617283818
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0263881347549 2.45329570578
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O O
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0304703934083 2.31629128679
+VARIABLES r
+&END GENPOT
+&END NONBONDED14
+   &END FORCEFIELD
+   &POISSON
+     PERIODIC NONE
+     POISSON_SOLVER ANALYTIC
+     &EWALD
+       EWALD_TYPE NONE
+       ALPHA 0.3
+       GMAX 25
+       O_SPLINE 6
+
+     &END EWALD
+    &END POISSON
+    &PRINT
+      &NEIGHBOR_LISTS
+        FILENAME __STD_OUT__
+      &END NEIGHBOR_LISTS
+      &FF_INFO
+      &END FF_INFO
+      &EWALD_INFO
+      &END EWALD_INFO
+    &END PRINT
+  &END MM
+   &SUBSYS
+
+     &CELL
+       ABC 8.0 8.0 8.0
+       PERIODIC NONE
+     &END CELL
+     &COORD
+         C     -1.601187     1.908357     0.000095
+         C     -0.071160     1.693609    -0.000569
+         O      0.545930     2.985531     0.001638
+         H     -2.126633     0.949947     0.000481
+         H     -1.913125     2.468411     0.885351
+         H     -1.913931     2.468140    -0.885049
+         H      0.251446     1.147873    -0.889479
+         H      0.251769     1.144685     0.886258
+         H      1.501101     2.889364     0.001274
+     &END COORD
+     &TOPOLOGY
+       &GENERATE
+         CREATE_MOLECULES T
+       &END GENERATE
+       EXCLUDE_EI 1-3
+       EXCLUDE_VDW 1-2
+
+
+     &END TOPOLOGY
+   &END SUBSYS
+ &END FORCE_EVAL

tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-3_RSG.inp

@@ -0,0 +1,224 @@
+# The expected energy for this input is -0.000814276150765.
+&GLOBAL
+  PRINT_LEVEL MEDIUM
+  PROJECT_NAME ethanol_both_rcut10.0_e1-3_v1-3_RSG
+  RUN_TYPE energy
+&END GLOBAL
+&FORCE_EVAL
+  METHOD FIST
+  &MM
+   &FORCEFIELD
+     &SPLINE
+       EMAX_SPLINE 200.0
+       EMAX_ACCURACY 100.0
+       EPS_SPLINE 1.0E-8
+       RCUT_NB 10.0
+       R0_NB 0.8
+       #UNIQUE_SPLINE T
+     &END SPLINE
+     &BOND
+       ATOMS C H
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS C C
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS C O
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS O H
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BEND
+       ATOMS C O H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS O C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS C C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS C C O
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS H C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+&CHARGE
+ATOM O
+CHARGE -0.4
+&END CHARGE
+&CHARGE
+ATOM H
+CHARGE 0.1
+&END CHARGE
+&CHARGE
+ATOM C
+CHARGE -0.1
+&END CHARGE
+     EI_SCALE14 1.0
+     VDW_SCALE14 1.0
+     SCALE_CUTOFF T
+&NONBONDED
+&GENPOT
+ATOMS H H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00380879917604 2.31204899506
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00932961451403 2.92956277419
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0228527950562 3.71200526729
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0107729109022 2.76596119741
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0263881347549 3.50470815112
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O O
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0304703934083 3.30898755256
+VARIABLES r
+&END GENPOT
+&END NONBONDED
+&NONBONDED14
+&GENPOT
+ATOMS H H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00380879917604 1.61843429654
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00932961451403 2.05069394193
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0228527950562 2.59840368711
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0107729109022 1.93617283818
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0263881347549 2.45329570578
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O O
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0304703934083 2.31629128679
+VARIABLES r
+&END GENPOT
+&END NONBONDED14
+   &END FORCEFIELD
+   &POISSON
+     PERIODIC NONE
+     POISSON_SOLVER ANALYTIC
+     &EWALD
+       EWALD_TYPE NONE
+       ALPHA 0.3
+       GMAX 25
+       O_SPLINE 6
+
+     &END EWALD
+    &END POISSON
+    &PRINT
+      &NEIGHBOR_LISTS
+        FILENAME __STD_OUT__
+      &END NEIGHBOR_LISTS
+      &FF_INFO
+      &END FF_INFO
+      &EWALD_INFO
+      &END EWALD_INFO
+    &END PRINT
+  &END MM
+   &SUBSYS
+&KIND O
+  MM_RADIUS 2.1
+&END KIND
+&KIND H
+  MM_RADIUS 0.5
+&END KIND
+&KIND C
+  MM_RADIUS 1.5
+&END KIND
+     &CELL
+       ABC 8.0 8.0 8.0
+       PERIODIC NONE
+     &END CELL
+     &COORD
+         C     -1.601187     1.908357     0.000095
+         C     -0.071160     1.693609    -0.000569
+         O      0.545930     2.985531     0.001638
+         H     -2.126633     0.949947     0.000481
+         H     -1.913125     2.468411     0.885351
+         H     -1.913931     2.468140    -0.885049
+         H      0.251446     1.147873    -0.889479
+         H      0.251769     1.144685     0.886258
+         H      1.501101     2.889364     0.001274
+     &END COORD
+     &TOPOLOGY
+       &GENERATE
+         CREATE_MOLECULES T
+       &END GENERATE
+       EXCLUDE_EI 1-3
+       EXCLUDE_VDW 1-3
+
+
+     &END TOPOLOGY
+   &END SUBSYS
+ &END FORCE_EVAL

tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-3_R_G.inp

@@ -0,0 +1,224 @@
+# The expected energy for this input is -0.00187285278188.
+&GLOBAL
+  PRINT_LEVEL MEDIUM
+  PROJECT_NAME ethanol_both_rcut10.0_e1-3_v1-3_R_G
+  RUN_TYPE energy
+&END GLOBAL
+&FORCE_EVAL
+  METHOD FIST
+  &MM
+   &FORCEFIELD
+     &SPLINE
+       EMAX_SPLINE 200.0
+       EMAX_ACCURACY 100.0
+       EPS_SPLINE 1.0E-8
+       RCUT_NB 10.0
+       R0_NB 0.8
+       #UNIQUE_SPLINE T
+     &END SPLINE
+     &BOND
+       ATOMS C H
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS C C
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS C O
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS O H
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BEND
+       ATOMS C O H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS O C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS C C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS C C O
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS H C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+&CHARGE
+ATOM O
+CHARGE -0.4
+&END CHARGE
+&CHARGE
+ATOM H
+CHARGE 0.1
+&END CHARGE
+&CHARGE
+ATOM C
+CHARGE -0.1
+&END CHARGE
+     EI_SCALE14 1.0
+     VDW_SCALE14 1.0
+     SCALE_CUTOFF F
+&NONBONDED
+&GENPOT
+ATOMS H H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00380879917604 2.31204899506
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00932961451403 2.92956277419
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0228527950562 3.71200526729
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0107729109022 2.76596119741
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0263881347549 3.50470815112
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O O
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0304703934083 3.30898755256
+VARIABLES r
+&END GENPOT
+&END NONBONDED
+&NONBONDED14
+&GENPOT
+ATOMS H H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00380879917604 1.61843429654
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00932961451403 2.05069394193
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0228527950562 2.59840368711
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0107729109022 1.93617283818
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0263881347549 2.45329570578
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O O
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0304703934083 2.31629128679
+VARIABLES r
+&END GENPOT
+&END NONBONDED14
+   &END FORCEFIELD
+   &POISSON
+     PERIODIC NONE
+     POISSON_SOLVER ANALYTIC
+     &EWALD
+       EWALD_TYPE NONE
+       ALPHA 0.3
+       GMAX 25
+       O_SPLINE 6
+
+     &END EWALD
+    &END POISSON
+    &PRINT
+      &NEIGHBOR_LISTS
+        FILENAME __STD_OUT__
+      &END NEIGHBOR_LISTS
+      &FF_INFO
+      &END FF_INFO
+      &EWALD_INFO
+      &END EWALD_INFO
+    &END PRINT
+  &END MM
+   &SUBSYS
+&KIND O
+  MM_RADIUS 2.1
+&END KIND
+&KIND H
+  MM_RADIUS 0.5
+&END KIND
+&KIND C
+  MM_RADIUS 1.5
+&END KIND
+     &CELL
+       ABC 8.0 8.0 8.0
+       PERIODIC NONE
+     &END CELL
+     &COORD
+         C     -1.601187     1.908357     0.000095
+         C     -0.071160     1.693609    -0.000569
+         O      0.545930     2.985531     0.001638
+         H     -2.126633     0.949947     0.000481
+         H     -1.913125     2.468411     0.885351
+         H     -1.913931     2.468140    -0.885049
+         H      0.251446     1.147873    -0.889479
+         H      0.251769     1.144685     0.886258
+         H      1.501101     2.889364     0.001274
+     &END COORD
+     &TOPOLOGY
+       &GENERATE
+         CREATE_MOLECULES T
+       &END GENERATE
+       EXCLUDE_EI 1-3
+       EXCLUDE_VDW 1-3
+
+
+     &END TOPOLOGY
+   &END SUBSYS
+ &END FORCE_EVAL

tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-3__SG.inp

@@ -0,0 +1,216 @@
+# The expected energy for this input is -0.0022798503579.
+&GLOBAL
+  PRINT_LEVEL MEDIUM
+  PROJECT_NAME ethanol_both_rcut10.0_e1-3_v1-3__SG
+  RUN_TYPE energy
+&END GLOBAL
+&FORCE_EVAL
+  METHOD FIST
+  &MM
+   &FORCEFIELD
+     &SPLINE
+       EMAX_SPLINE 200.0
+       EMAX_ACCURACY 100.0
+       EPS_SPLINE 1.0E-8
+       RCUT_NB 10.0
+       R0_NB 0.8
+       #UNIQUE_SPLINE T
+     &END SPLINE
+     &BOND
+       ATOMS C H
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS C C
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS C O
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS O H
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BEND
+       ATOMS C O H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS O C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS C C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS C C O
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS H C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+&CHARGE
+ATOM O
+CHARGE -0.4
+&END CHARGE
+&CHARGE
+ATOM H
+CHARGE 0.1
+&END CHARGE
+&CHARGE
+ATOM C
+CHARGE -0.1
+&END CHARGE
+     EI_SCALE14 1.0
+     VDW_SCALE14 1.0
+     SCALE_CUTOFF T
+&NONBONDED
+&GENPOT
+ATOMS H H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00380879917604 2.31204899506
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00932961451403 2.92956277419
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0228527950562 3.71200526729
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0107729109022 2.76596119741
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0263881347549 3.50470815112
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O O
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0304703934083 3.30898755256
+VARIABLES r
+&END GENPOT
+&END NONBONDED
+&NONBONDED14
+&GENPOT
+ATOMS H H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00380879917604 1.61843429654
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00932961451403 2.05069394193
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0228527950562 2.59840368711
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0107729109022 1.93617283818
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0263881347549 2.45329570578
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O O
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0304703934083 2.31629128679
+VARIABLES r
+&END GENPOT
+&END NONBONDED14
+   &END FORCEFIELD
+   &POISSON
+     PERIODIC NONE
+     POISSON_SOLVER ANALYTIC
+     &EWALD
+       EWALD_TYPE NONE
+       ALPHA 0.3
+       GMAX 25
+       O_SPLINE 6
+
+     &END EWALD
+    &END POISSON
+    &PRINT
+      &NEIGHBOR_LISTS
+        FILENAME __STD_OUT__
+      &END NEIGHBOR_LISTS
+      &FF_INFO
+      &END FF_INFO
+      &EWALD_INFO
+      &END EWALD_INFO
+    &END PRINT
+  &END MM
+   &SUBSYS
+
+     &CELL
+       ABC 8.0 8.0 8.0
+       PERIODIC NONE
+     &END CELL
+     &COORD
+         C     -1.601187     1.908357     0.000095
+         C     -0.071160     1.693609    -0.000569
+         O      0.545930     2.985531     0.001638
+         H     -2.126633     0.949947     0.000481
+         H     -1.913125     2.468411     0.885351
+         H     -1.913931     2.468140    -0.885049
+         H      0.251446     1.147873    -0.889479
+         H      0.251769     1.144685     0.886258
+         H      1.501101     2.889364     0.001274
+     &END COORD
+     &TOPOLOGY
+       &GENERATE
+         CREATE_MOLECULES T
+       &END GENERATE
+       EXCLUDE_EI 1-3
+       EXCLUDE_VDW 1-3
+
+
+     &END TOPOLOGY
+   &END SUBSYS
+ &END FORCE_EVAL

tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-3___G.inp

@@ -0,0 +1,216 @@
+# The expected energy for this input is -0.00333842698938.
+&GLOBAL
+  PRINT_LEVEL MEDIUM
+  PROJECT_NAME ethanol_both_rcut10.0_e1-3_v1-3___G
+  RUN_TYPE energy
+&END GLOBAL
+&FORCE_EVAL
+  METHOD FIST
+  &MM
+   &FORCEFIELD
+     &SPLINE
+       EMAX_SPLINE 200.0
+       EMAX_ACCURACY 100.0
+       EPS_SPLINE 1.0E-8
+       RCUT_NB 10.0
+       R0_NB 0.8
+       #UNIQUE_SPLINE T
+     &END SPLINE
+     &BOND
+       ATOMS C H
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS C C
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS C O
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS O H
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BEND
+       ATOMS C O H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS O C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS C C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS C C O
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS H C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+&CHARGE
+ATOM O
+CHARGE -0.4
+&END CHARGE
+&CHARGE
+ATOM H
+CHARGE 0.1
+&END CHARGE
+&CHARGE
+ATOM C
+CHARGE -0.1
+&END CHARGE
+     EI_SCALE14 1.0
+     VDW_SCALE14 1.0
+     SCALE_CUTOFF F
+&NONBONDED
+&GENPOT
+ATOMS H H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00380879917604 2.31204899506
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00932961451403 2.92956277419
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0228527950562 3.71200526729
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0107729109022 2.76596119741
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0263881347549 3.50470815112
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O O
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0304703934083 3.30898755256
+VARIABLES r
+&END GENPOT
+&END NONBONDED
+&NONBONDED14
+&GENPOT
+ATOMS H H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00380879917604 1.61843429654
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00932961451403 2.05069394193
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0228527950562 2.59840368711
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0107729109022 1.93617283818
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0263881347549 2.45329570578
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O O
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0304703934083 2.31629128679
+VARIABLES r
+&END GENPOT
+&END NONBONDED14
+   &END FORCEFIELD
+   &POISSON
+     PERIODIC NONE
+     POISSON_SOLVER ANALYTIC
+     &EWALD
+       EWALD_TYPE NONE
+       ALPHA 0.3
+       GMAX 25
+       O_SPLINE 6
+
+     &END EWALD
+    &END POISSON
+    &PRINT
+      &NEIGHBOR_LISTS
+        FILENAME __STD_OUT__
+      &END NEIGHBOR_LISTS
+      &FF_INFO
+      &END FF_INFO
+      &EWALD_INFO
+      &END EWALD_INFO
+    &END PRINT
+  &END MM
+   &SUBSYS
+
+     &CELL
+       ABC 8.0 8.0 8.0
+       PERIODIC NONE
+     &END CELL
+     &COORD
+         C     -1.601187     1.908357     0.000095
+         C     -0.071160     1.693609    -0.000569
+         O      0.545930     2.985531     0.001638
+         H     -2.126633     0.949947     0.000481
+         H     -1.913125     2.468411     0.885351
+         H     -1.913931     2.468140    -0.885049
+         H      0.251446     1.147873    -0.889479
+         H      0.251769     1.144685     0.886258
+         H      1.501101     2.889364     0.001274
+     &END COORD
+     &TOPOLOGY
+       &GENERATE
+         CREATE_MOLECULES T
+       &END GENERATE
+       EXCLUDE_EI 1-3
+       EXCLUDE_VDW 1-3
+
+
+     &END TOPOLOGY
+   &END SUBSYS
+ &END FORCE_EVAL

tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-4_RSG.inp

@@ -0,0 +1,224 @@
+# The expected energy for this input is -0.000728285753171.
+&GLOBAL
+  PRINT_LEVEL MEDIUM
+  PROJECT_NAME ethanol_both_rcut10.0_e1-3_v1-4_RSG
+  RUN_TYPE energy
+&END GLOBAL
+&FORCE_EVAL
+  METHOD FIST
+  &MM
+   &FORCEFIELD
+     &SPLINE
+       EMAX_SPLINE 200.0
+       EMAX_ACCURACY 100.0
+       EPS_SPLINE 1.0E-8
+       RCUT_NB 10.0
+       R0_NB 0.8
+       #UNIQUE_SPLINE T
+     &END SPLINE
+     &BOND
+       ATOMS C H
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS C C
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS C O
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS O H
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BEND
+       ATOMS C O H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS O C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS C C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS C C O
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS H C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+&CHARGE
+ATOM O
+CHARGE -0.4
+&END CHARGE
+&CHARGE
+ATOM H
+CHARGE 0.1
+&END CHARGE
+&CHARGE
+ATOM C
+CHARGE -0.1
+&END CHARGE
+     EI_SCALE14 1.0
+     VDW_SCALE14 1.0
+     SCALE_CUTOFF T
+&NONBONDED
+&GENPOT
+ATOMS H H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00380879917604 2.31204899506
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00932961451403 2.92956277419
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0228527950562 3.71200526729
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0107729109022 2.76596119741
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0263881347549 3.50470815112
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O O
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0304703934083 3.30898755256
+VARIABLES r
+&END GENPOT
+&END NONBONDED
+&NONBONDED14
+&GENPOT
+ATOMS H H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00380879917604 1.61843429654
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00932961451403 2.05069394193
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0228527950562 2.59840368711
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0107729109022 1.93617283818
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0263881347549 2.45329570578
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O O
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0304703934083 2.31629128679
+VARIABLES r
+&END GENPOT
+&END NONBONDED14
+   &END FORCEFIELD
+   &POISSON
+     PERIODIC NONE
+     POISSON_SOLVER ANALYTIC
+     &EWALD
+       EWALD_TYPE NONE
+       ALPHA 0.3
+       GMAX 25
+       O_SPLINE 6
+
+     &END EWALD
+    &END POISSON
+    &PRINT
+      &NEIGHBOR_LISTS
+        FILENAME __STD_OUT__
+      &END NEIGHBOR_LISTS
+      &FF_INFO
+      &END FF_INFO
+      &EWALD_INFO
+      &END EWALD_INFO
+    &END PRINT
+  &END MM
+   &SUBSYS
+&KIND O
+  MM_RADIUS 2.1
+&END KIND
+&KIND H
+  MM_RADIUS 0.5
+&END KIND
+&KIND C
+  MM_RADIUS 1.5
+&END KIND
+     &CELL
+       ABC 8.0 8.0 8.0
+       PERIODIC NONE
+     &END CELL
+     &COORD
+         C     -1.601187     1.908357     0.000095
+         C     -0.071160     1.693609    -0.000569
+         O      0.545930     2.985531     0.001638
+         H     -2.126633     0.949947     0.000481
+         H     -1.913125     2.468411     0.885351
+         H     -1.913931     2.468140    -0.885049
+         H      0.251446     1.147873    -0.889479
+         H      0.251769     1.144685     0.886258
+         H      1.501101     2.889364     0.001274
+     &END COORD
+     &TOPOLOGY
+       &GENERATE
+         CREATE_MOLECULES T
+       &END GENERATE
+       EXCLUDE_EI 1-3
+       EXCLUDE_VDW 1-4
+
+
+     &END TOPOLOGY
+   &END SUBSYS
+ &END FORCE_EVAL

tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-4_R_G.inp

@@ -0,0 +1,224 @@
+# The expected energy for this input is -0.00178671686873.
+&GLOBAL
+  PRINT_LEVEL MEDIUM
+  PROJECT_NAME ethanol_both_rcut10.0_e1-3_v1-4_R_G
+  RUN_TYPE energy
+&END GLOBAL
+&FORCE_EVAL
+  METHOD FIST
+  &MM
+   &FORCEFIELD
+     &SPLINE
+       EMAX_SPLINE 200.0
+       EMAX_ACCURACY 100.0
+       EPS_SPLINE 1.0E-8
+       RCUT_NB 10.0
+       R0_NB 0.8
+       #UNIQUE_SPLINE T
+     &END SPLINE
+     &BOND
+       ATOMS C H
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS C C
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS C O
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS O H
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BEND
+       ATOMS C O H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS O C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS C C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS C C O
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS H C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+&CHARGE
+ATOM O
+CHARGE -0.4
+&END CHARGE
+&CHARGE
+ATOM H
+CHARGE 0.1
+&END CHARGE
+&CHARGE
+ATOM C
+CHARGE -0.1
+&END CHARGE
+     EI_SCALE14 1.0
+     VDW_SCALE14 1.0
+     SCALE_CUTOFF F
+&NONBONDED
+&GENPOT
+ATOMS H H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00380879917604 2.31204899506
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00932961451403 2.92956277419
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0228527950562 3.71200526729
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0107729109022 2.76596119741
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0263881347549 3.50470815112
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O O
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0304703934083 3.30898755256
+VARIABLES r
+&END GENPOT
+&END NONBONDED
+&NONBONDED14
+&GENPOT
+ATOMS H H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00380879917604 1.61843429654
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00932961451403 2.05069394193
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0228527950562 2.59840368711
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0107729109022 1.93617283818
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0263881347549 2.45329570578
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O O
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0304703934083 2.31629128679
+VARIABLES r
+&END GENPOT
+&END NONBONDED14
+   &END FORCEFIELD
+   &POISSON
+     PERIODIC NONE
+     POISSON_SOLVER ANALYTIC
+     &EWALD
+       EWALD_TYPE NONE
+       ALPHA 0.3
+       GMAX 25
+       O_SPLINE 6
+
+     &END EWALD
+    &END POISSON
+    &PRINT
+      &NEIGHBOR_LISTS
+        FILENAME __STD_OUT__
+      &END NEIGHBOR_LISTS
+      &FF_INFO
+      &END FF_INFO
+      &EWALD_INFO
+      &END EWALD_INFO
+    &END PRINT
+  &END MM
+   &SUBSYS
+&KIND O
+  MM_RADIUS 2.1
+&END KIND
+&KIND H
+  MM_RADIUS 0.5
+&END KIND
+&KIND C
+  MM_RADIUS 1.5
+&END KIND
+     &CELL
+       ABC 8.0 8.0 8.0
+       PERIODIC NONE
+     &END CELL
+     &COORD
+         C     -1.601187     1.908357     0.000095
+         C     -0.071160     1.693609    -0.000569
+         O      0.545930     2.985531     0.001638
+         H     -2.126633     0.949947     0.000481
+         H     -1.913125     2.468411     0.885351
+         H     -1.913931     2.468140    -0.885049
+         H      0.251446     1.147873    -0.889479
+         H      0.251769     1.144685     0.886258
+         H      1.501101     2.889364     0.001274
+     &END COORD
+     &TOPOLOGY
+       &GENERATE
+         CREATE_MOLECULES T
+       &END GENERATE
+       EXCLUDE_EI 1-3
+       EXCLUDE_VDW 1-4
+
+
+     &END TOPOLOGY
+   &END SUBSYS
+ &END FORCE_EVAL

tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-4__SG.inp

@@ -0,0 +1,216 @@
+# The expected energy for this input is -0.00219385996031.
+&GLOBAL
+  PRINT_LEVEL MEDIUM
+  PROJECT_NAME ethanol_both_rcut10.0_e1-3_v1-4__SG
+  RUN_TYPE energy
+&END GLOBAL
+&FORCE_EVAL
+  METHOD FIST
+  &MM
+   &FORCEFIELD
+     &SPLINE
+       EMAX_SPLINE 200.0
+       EMAX_ACCURACY 100.0
+       EPS_SPLINE 1.0E-8
+       RCUT_NB 10.0
+       R0_NB 0.8
+       #UNIQUE_SPLINE T
+     &END SPLINE
+     &BOND
+       ATOMS C H
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS C C
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS C O
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS O H
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BEND
+       ATOMS C O H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS O C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS C C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS C C O
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS H C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+&CHARGE
+ATOM O
+CHARGE -0.4
+&END CHARGE
+&CHARGE
+ATOM H
+CHARGE 0.1
+&END CHARGE
+&CHARGE
+ATOM C
+CHARGE -0.1
+&END CHARGE
+     EI_SCALE14 1.0
+     VDW_SCALE14 1.0
+     SCALE_CUTOFF T
+&NONBONDED
+&GENPOT
+ATOMS H H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00380879917604 2.31204899506
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00932961451403 2.92956277419
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0228527950562 3.71200526729
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0107729109022 2.76596119741
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0263881347549 3.50470815112
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O O
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0304703934083 3.30898755256
+VARIABLES r
+&END GENPOT
+&END NONBONDED
+&NONBONDED14
+&GENPOT
+ATOMS H H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00380879917604 1.61843429654
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00932961451403 2.05069394193
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0228527950562 2.59840368711
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0107729109022 1.93617283818
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0263881347549 2.45329570578
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O O
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0304703934083 2.31629128679
+VARIABLES r
+&END GENPOT
+&END NONBONDED14
+   &END FORCEFIELD
+   &POISSON
+     PERIODIC NONE
+     POISSON_SOLVER ANALYTIC
+     &EWALD
+       EWALD_TYPE NONE
+       ALPHA 0.3
+       GMAX 25
+       O_SPLINE 6
+
+     &END EWALD
+    &END POISSON
+    &PRINT
+      &NEIGHBOR_LISTS
+        FILENAME __STD_OUT__
+      &END NEIGHBOR_LISTS
+      &FF_INFO
+      &END FF_INFO
+      &EWALD_INFO
+      &END EWALD_INFO
+    &END PRINT
+  &END MM
+   &SUBSYS
+
+     &CELL
+       ABC 8.0 8.0 8.0
+       PERIODIC NONE
+     &END CELL
+     &COORD
+         C     -1.601187     1.908357     0.000095
+         C     -0.071160     1.693609    -0.000569
+         O      0.545930     2.985531     0.001638
+         H     -2.126633     0.949947     0.000481
+         H     -1.913125     2.468411     0.885351
+         H     -1.913931     2.468140    -0.885049
+         H      0.251446     1.147873    -0.889479
+         H      0.251769     1.144685     0.886258
+         H      1.501101     2.889364     0.001274
+     &END COORD
+     &TOPOLOGY
+       &GENERATE
+         CREATE_MOLECULES T
+       &END GENERATE
+       EXCLUDE_EI 1-3
+       EXCLUDE_VDW 1-4
+
+
+     &END TOPOLOGY
+   &END SUBSYS
+ &END FORCE_EVAL

tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-3_v1-4___G.inp

@@ -0,0 +1,216 @@
+# The expected energy for this input is -0.00325229107623.
+&GLOBAL
+  PRINT_LEVEL MEDIUM
+  PROJECT_NAME ethanol_both_rcut10.0_e1-3_v1-4___G
+  RUN_TYPE energy
+&END GLOBAL
+&FORCE_EVAL
+  METHOD FIST
+  &MM
+   &FORCEFIELD
+     &SPLINE
+       EMAX_SPLINE 200.0
+       EMAX_ACCURACY 100.0
+       EPS_SPLINE 1.0E-8
+       RCUT_NB 10.0
+       R0_NB 0.8
+       #UNIQUE_SPLINE T
+     &END SPLINE
+     &BOND
+       ATOMS C H
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS C C
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS C O
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS O H
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BEND
+       ATOMS C O H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS O C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS C C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS C C O
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS H C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+&CHARGE
+ATOM O
+CHARGE -0.4
+&END CHARGE
+&CHARGE
+ATOM H
+CHARGE 0.1
+&END CHARGE
+&CHARGE
+ATOM C
+CHARGE -0.1
+&END CHARGE
+     EI_SCALE14 1.0
+     VDW_SCALE14 1.0
+     SCALE_CUTOFF F
+&NONBONDED
+&GENPOT
+ATOMS H H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00380879917604 2.31204899506
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00932961451403 2.92956277419
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0228527950562 3.71200526729
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0107729109022 2.76596119741
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0263881347549 3.50470815112
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O O
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0304703934083 3.30898755256
+VARIABLES r
+&END GENPOT
+&END NONBONDED
+&NONBONDED14
+&GENPOT
+ATOMS H H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00380879917604 1.61843429654
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00932961451403 2.05069394193
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0228527950562 2.59840368711
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0107729109022 1.93617283818
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0263881347549 2.45329570578
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O O
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0304703934083 2.31629128679
+VARIABLES r
+&END GENPOT
+&END NONBONDED14
+   &END FORCEFIELD
+   &POISSON
+     PERIODIC NONE
+     POISSON_SOLVER ANALYTIC
+     &EWALD
+       EWALD_TYPE NONE
+       ALPHA 0.3
+       GMAX 25
+       O_SPLINE 6
+
+     &END EWALD
+    &END POISSON
+    &PRINT
+      &NEIGHBOR_LISTS
+        FILENAME __STD_OUT__
+      &END NEIGHBOR_LISTS
+      &FF_INFO
+      &END FF_INFO
+      &EWALD_INFO
+      &END EWALD_INFO
+    &END PRINT
+  &END MM
+   &SUBSYS
+
+     &CELL
+       ABC 8.0 8.0 8.0
+       PERIODIC NONE
+     &END CELL
+     &COORD
+         C     -1.601187     1.908357     0.000095
+         C     -0.071160     1.693609    -0.000569
+         O      0.545930     2.985531     0.001638
+         H     -2.126633     0.949947     0.000481
+         H     -1.913125     2.468411     0.885351
+         H     -1.913931     2.468140    -0.885049
+         H      0.251446     1.147873    -0.889479
+         H      0.251769     1.144685     0.886258
+         H      1.501101     2.889364     0.001274
+     &END COORD
+     &TOPOLOGY
+       &GENERATE
+         CREATE_MOLECULES T
+       &END GENERATE
+       EXCLUDE_EI 1-3
+       EXCLUDE_VDW 1-4
+
+
+     &END TOPOLOGY
+   &END SUBSYS
+ &END FORCE_EVAL

tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-1_RSG.inp

@@ -0,0 +1,224 @@
+# The expected energy for this input is -0.0153653312844.
+&GLOBAL
+  PRINT_LEVEL MEDIUM
+  PROJECT_NAME ethanol_both_rcut10.0_e1-4_v1-1_RSG
+  RUN_TYPE energy
+&END GLOBAL
+&FORCE_EVAL
+  METHOD FIST
+  &MM
+   &FORCEFIELD
+     &SPLINE
+       EMAX_SPLINE 200.0
+       EMAX_ACCURACY 100.0
+       EPS_SPLINE 1.0E-8
+       RCUT_NB 10.0
+       R0_NB 0.8
+       #UNIQUE_SPLINE T
+     &END SPLINE
+     &BOND
+       ATOMS C H
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS C C
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS C O
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS O H
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BEND
+       ATOMS C O H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS O C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS C C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS C C O
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS H C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+&CHARGE
+ATOM O
+CHARGE -0.4
+&END CHARGE
+&CHARGE
+ATOM H
+CHARGE 0.1
+&END CHARGE
+&CHARGE
+ATOM C
+CHARGE -0.1
+&END CHARGE
+     EI_SCALE14 1.0
+     VDW_SCALE14 1.0
+     SCALE_CUTOFF T
+&NONBONDED
+&GENPOT
+ATOMS H H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00380879917604 2.31204899506
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00932961451403 2.92956277419
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0228527950562 3.71200526729
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0107729109022 2.76596119741
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0263881347549 3.50470815112
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O O
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0304703934083 3.30898755256
+VARIABLES r
+&END GENPOT
+&END NONBONDED
+&NONBONDED14
+&GENPOT
+ATOMS H H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00380879917604 1.61843429654
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00932961451403 2.05069394193
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0228527950562 2.59840368711
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0107729109022 1.93617283818
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0263881347549 2.45329570578
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O O
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0304703934083 2.31629128679
+VARIABLES r
+&END GENPOT
+&END NONBONDED14
+   &END FORCEFIELD
+   &POISSON
+     PERIODIC NONE
+     POISSON_SOLVER ANALYTIC
+     &EWALD
+       EWALD_TYPE NONE
+       ALPHA 0.3
+       GMAX 25
+       O_SPLINE 6
+
+     &END EWALD
+    &END POISSON
+    &PRINT
+      &NEIGHBOR_LISTS
+        FILENAME __STD_OUT__
+      &END NEIGHBOR_LISTS
+      &FF_INFO
+      &END FF_INFO
+      &EWALD_INFO
+      &END EWALD_INFO
+    &END PRINT
+  &END MM
+   &SUBSYS
+&KIND O
+  MM_RADIUS 2.1
+&END KIND
+&KIND H
+  MM_RADIUS 0.5
+&END KIND
+&KIND C
+  MM_RADIUS 1.5
+&END KIND
+     &CELL
+       ABC 8.0 8.0 8.0
+       PERIODIC NONE
+     &END CELL
+     &COORD
+         C     -1.601187     1.908357     0.000095
+         C     -0.071160     1.693609    -0.000569
+         O      0.545930     2.985531     0.001638
+         H     -2.126633     0.949947     0.000481
+         H     -1.913125     2.468411     0.885351
+         H     -1.913931     2.468140    -0.885049
+         H      0.251446     1.147873    -0.889479
+         H      0.251769     1.144685     0.886258
+         H      1.501101     2.889364     0.001274
+     &END COORD
+     &TOPOLOGY
+       &GENERATE
+         CREATE_MOLECULES T
+       &END GENERATE
+       EXCLUDE_EI 1-4
+       EXCLUDE_VDW 1-1
+
+
+     &END TOPOLOGY
+   &END SUBSYS
+ &END FORCE_EVAL

tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-1_R_G.inp

@@ -0,0 +1,224 @@
+# The expected energy for this input is -0.0137859695618.
+&GLOBAL
+  PRINT_LEVEL MEDIUM
+  PROJECT_NAME ethanol_both_rcut10.0_e1-4_v1-1_R_G
+  RUN_TYPE energy
+&END GLOBAL
+&FORCE_EVAL
+  METHOD FIST
+  &MM
+   &FORCEFIELD
+     &SPLINE
+       EMAX_SPLINE 200.0
+       EMAX_ACCURACY 100.0
+       EPS_SPLINE 1.0E-8
+       RCUT_NB 10.0
+       R0_NB 0.8
+       #UNIQUE_SPLINE T
+     &END SPLINE
+     &BOND
+       ATOMS C H
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS C C
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS C O
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS O H
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BEND
+       ATOMS C O H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS O C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS C C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS C C O
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS H C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+&CHARGE
+ATOM O
+CHARGE -0.4
+&END CHARGE
+&CHARGE
+ATOM H
+CHARGE 0.1
+&END CHARGE
+&CHARGE
+ATOM C
+CHARGE -0.1
+&END CHARGE
+     EI_SCALE14 1.0
+     VDW_SCALE14 1.0
+     SCALE_CUTOFF F
+&NONBONDED
+&GENPOT
+ATOMS H H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00380879917604 2.31204899506
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00932961451403 2.92956277419
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0228527950562 3.71200526729
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0107729109022 2.76596119741
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0263881347549 3.50470815112
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O O
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0304703934083 3.30898755256
+VARIABLES r
+&END GENPOT
+&END NONBONDED
+&NONBONDED14
+&GENPOT
+ATOMS H H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00380879917604 1.61843429654
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00932961451403 2.05069394193
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0228527950562 2.59840368711
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0107729109022 1.93617283818
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0263881347549 2.45329570578
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O O
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0304703934083 2.31629128679
+VARIABLES r
+&END GENPOT
+&END NONBONDED14
+   &END FORCEFIELD
+   &POISSON
+     PERIODIC NONE
+     POISSON_SOLVER ANALYTIC
+     &EWALD
+       EWALD_TYPE NONE
+       ALPHA 0.3
+       GMAX 25
+       O_SPLINE 6
+
+     &END EWALD
+    &END POISSON
+    &PRINT
+      &NEIGHBOR_LISTS
+        FILENAME __STD_OUT__
+      &END NEIGHBOR_LISTS
+      &FF_INFO
+      &END FF_INFO
+      &EWALD_INFO
+      &END EWALD_INFO
+    &END PRINT
+  &END MM
+   &SUBSYS
+&KIND O
+  MM_RADIUS 2.1
+&END KIND
+&KIND H
+  MM_RADIUS 0.5
+&END KIND
+&KIND C
+  MM_RADIUS 1.5
+&END KIND
+     &CELL
+       ABC 8.0 8.0 8.0
+       PERIODIC NONE
+     &END CELL
+     &COORD
+         C     -1.601187     1.908357     0.000095
+         C     -0.071160     1.693609    -0.000569
+         O      0.545930     2.985531     0.001638
+         H     -2.126633     0.949947     0.000481
+         H     -1.913125     2.468411     0.885351
+         H     -1.913931     2.468140    -0.885049
+         H      0.251446     1.147873    -0.889479
+         H      0.251769     1.144685     0.886258
+         H      1.501101     2.889364     0.001274
+     &END COORD
+     &TOPOLOGY
+       &GENERATE
+         CREATE_MOLECULES T
+       &END GENERATE
+       EXCLUDE_EI 1-4
+       EXCLUDE_VDW 1-1
+
+
+     &END TOPOLOGY
+   &END SUBSYS
+ &END FORCE_EVAL

tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-1__SG.inp

@@ -0,0 +1,216 @@
+# The expected energy for this input is -0.0153653312844.
+&GLOBAL
+  PRINT_LEVEL MEDIUM
+  PROJECT_NAME ethanol_both_rcut10.0_e1-4_v1-1__SG
+  RUN_TYPE energy
+&END GLOBAL
+&FORCE_EVAL
+  METHOD FIST
+  &MM
+   &FORCEFIELD
+     &SPLINE
+       EMAX_SPLINE 200.0
+       EMAX_ACCURACY 100.0
+       EPS_SPLINE 1.0E-8
+       RCUT_NB 10.0
+       R0_NB 0.8
+       #UNIQUE_SPLINE T
+     &END SPLINE
+     &BOND
+       ATOMS C H
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS C C
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS C O
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS O H
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BEND
+       ATOMS C O H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS O C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS C C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS C C O
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS H C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+&CHARGE
+ATOM O
+CHARGE -0.4
+&END CHARGE
+&CHARGE
+ATOM H
+CHARGE 0.1
+&END CHARGE
+&CHARGE
+ATOM C
+CHARGE -0.1
+&END CHARGE
+     EI_SCALE14 1.0
+     VDW_SCALE14 1.0
+     SCALE_CUTOFF T
+&NONBONDED
+&GENPOT
+ATOMS H H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00380879917604 2.31204899506
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00932961451403 2.92956277419
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0228527950562 3.71200526729
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0107729109022 2.76596119741
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0263881347549 3.50470815112
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O O
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0304703934083 3.30898755256
+VARIABLES r
+&END GENPOT
+&END NONBONDED
+&NONBONDED14
+&GENPOT
+ATOMS H H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00380879917604 1.61843429654
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00932961451403 2.05069394193
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0228527950562 2.59840368711
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0107729109022 1.93617283818
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0263881347549 2.45329570578
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O O
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0304703934083 2.31629128679
+VARIABLES r
+&END GENPOT
+&END NONBONDED14
+   &END FORCEFIELD
+   &POISSON
+     PERIODIC NONE
+     POISSON_SOLVER ANALYTIC
+     &EWALD
+       EWALD_TYPE NONE
+       ALPHA 0.3
+       GMAX 25
+       O_SPLINE 6
+
+     &END EWALD
+    &END POISSON
+    &PRINT
+      &NEIGHBOR_LISTS
+        FILENAME __STD_OUT__
+      &END NEIGHBOR_LISTS
+      &FF_INFO
+      &END FF_INFO
+      &EWALD_INFO
+      &END EWALD_INFO
+    &END PRINT
+  &END MM
+   &SUBSYS
+
+     &CELL
+       ABC 8.0 8.0 8.0
+       PERIODIC NONE
+     &END CELL
+     &COORD
+         C     -1.601187     1.908357     0.000095
+         C     -0.071160     1.693609    -0.000569
+         O      0.545930     2.985531     0.001638
+         H     -2.126633     0.949947     0.000481
+         H     -1.913125     2.468411     0.885351
+         H     -1.913931     2.468140    -0.885049
+         H      0.251446     1.147873    -0.889479
+         H      0.251769     1.144685     0.886258
+         H      1.501101     2.889364     0.001274
+     &END COORD
+     &TOPOLOGY
+       &GENERATE
+         CREATE_MOLECULES T
+       &END GENERATE
+       EXCLUDE_EI 1-4
+       EXCLUDE_VDW 1-1
+
+
+     &END TOPOLOGY
+   &END SUBSYS
+ &END FORCE_EVAL

tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-1___G.inp

@@ -0,0 +1,216 @@
+# The expected energy for this input is -0.0137859695618.
+&GLOBAL
+  PRINT_LEVEL MEDIUM
+  PROJECT_NAME ethanol_both_rcut10.0_e1-4_v1-1___G
+  RUN_TYPE energy
+&END GLOBAL
+&FORCE_EVAL
+  METHOD FIST
+  &MM
+   &FORCEFIELD
+     &SPLINE
+       EMAX_SPLINE 200.0
+       EMAX_ACCURACY 100.0
+       EPS_SPLINE 1.0E-8
+       RCUT_NB 10.0
+       R0_NB 0.8
+       #UNIQUE_SPLINE T
+     &END SPLINE
+     &BOND
+       ATOMS C H
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS C C
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS C O
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS O H
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BEND
+       ATOMS C O H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS O C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS C C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS C C O
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS H C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+&CHARGE
+ATOM O
+CHARGE -0.4
+&END CHARGE
+&CHARGE
+ATOM H
+CHARGE 0.1
+&END CHARGE
+&CHARGE
+ATOM C
+CHARGE -0.1
+&END CHARGE
+     EI_SCALE14 1.0
+     VDW_SCALE14 1.0
+     SCALE_CUTOFF F
+&NONBONDED
+&GENPOT
+ATOMS H H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00380879917604 2.31204899506
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00932961451403 2.92956277419
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0228527950562 3.71200526729
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0107729109022 2.76596119741
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0263881347549 3.50470815112
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O O
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0304703934083 3.30898755256
+VARIABLES r
+&END GENPOT
+&END NONBONDED
+&NONBONDED14
+&GENPOT
+ATOMS H H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00380879917604 1.61843429654
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00932961451403 2.05069394193
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0228527950562 2.59840368711
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0107729109022 1.93617283818
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0263881347549 2.45329570578
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O O
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0304703934083 2.31629128679
+VARIABLES r
+&END GENPOT
+&END NONBONDED14
+   &END FORCEFIELD
+   &POISSON
+     PERIODIC NONE
+     POISSON_SOLVER ANALYTIC
+     &EWALD
+       EWALD_TYPE NONE
+       ALPHA 0.3
+       GMAX 25
+       O_SPLINE 6
+
+     &END EWALD
+    &END POISSON
+    &PRINT
+      &NEIGHBOR_LISTS
+        FILENAME __STD_OUT__
+      &END NEIGHBOR_LISTS
+      &FF_INFO
+      &END FF_INFO
+      &EWALD_INFO
+      &END EWALD_INFO
+    &END PRINT
+  &END MM
+   &SUBSYS
+
+     &CELL
+       ABC 8.0 8.0 8.0
+       PERIODIC NONE
+     &END CELL
+     &COORD
+         C     -1.601187     1.908357     0.000095
+         C     -0.071160     1.693609    -0.000569
+         O      0.545930     2.985531     0.001638
+         H     -2.126633     0.949947     0.000481
+         H     -1.913125     2.468411     0.885351
+         H     -1.913931     2.468140    -0.885049
+         H      0.251446     1.147873    -0.889479
+         H      0.251769     1.144685     0.886258
+         H      1.501101     2.889364     0.001274
+     &END COORD
+     &TOPOLOGY
+       &GENERATE
+         CREATE_MOLECULES T
+       &END GENERATE
+       EXCLUDE_EI 1-4
+       EXCLUDE_VDW 1-1
+
+
+     &END TOPOLOGY
+   &END SUBSYS
+ &END FORCE_EVAL

tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-2_RSG.inp

@@ -0,0 +1,224 @@
+# The expected energy for this input is -6.40349195493e-05.
+&GLOBAL
+  PRINT_LEVEL MEDIUM
+  PROJECT_NAME ethanol_both_rcut10.0_e1-4_v1-2_RSG
+  RUN_TYPE energy
+&END GLOBAL
+&FORCE_EVAL
+  METHOD FIST
+  &MM
+   &FORCEFIELD
+     &SPLINE
+       EMAX_SPLINE 200.0
+       EMAX_ACCURACY 100.0
+       EPS_SPLINE 1.0E-8
+       RCUT_NB 10.0
+       R0_NB 0.8
+       #UNIQUE_SPLINE T
+     &END SPLINE
+     &BOND
+       ATOMS C H
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS C C
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS C O
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS O H
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BEND
+       ATOMS C O H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS O C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS C C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS C C O
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS H C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+&CHARGE
+ATOM O
+CHARGE -0.4
+&END CHARGE
+&CHARGE
+ATOM H
+CHARGE 0.1
+&END CHARGE
+&CHARGE
+ATOM C
+CHARGE -0.1
+&END CHARGE
+     EI_SCALE14 1.0
+     VDW_SCALE14 1.0
+     SCALE_CUTOFF T
+&NONBONDED
+&GENPOT
+ATOMS H H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00380879917604 2.31204899506
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00932961451403 2.92956277419
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0228527950562 3.71200526729
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0107729109022 2.76596119741
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0263881347549 3.50470815112
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O O
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0304703934083 3.30898755256
+VARIABLES r
+&END GENPOT
+&END NONBONDED
+&NONBONDED14
+&GENPOT
+ATOMS H H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00380879917604 1.61843429654
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00932961451403 2.05069394193
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0228527950562 2.59840368711
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0107729109022 1.93617283818
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0263881347549 2.45329570578
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O O
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0304703934083 2.31629128679
+VARIABLES r
+&END GENPOT
+&END NONBONDED14
+   &END FORCEFIELD
+   &POISSON
+     PERIODIC NONE
+     POISSON_SOLVER ANALYTIC
+     &EWALD
+       EWALD_TYPE NONE
+       ALPHA 0.3
+       GMAX 25
+       O_SPLINE 6
+
+     &END EWALD
+    &END POISSON
+    &PRINT
+      &NEIGHBOR_LISTS
+        FILENAME __STD_OUT__
+      &END NEIGHBOR_LISTS
+      &FF_INFO
+      &END FF_INFO
+      &EWALD_INFO
+      &END EWALD_INFO
+    &END PRINT
+  &END MM
+   &SUBSYS
+&KIND O
+  MM_RADIUS 2.1
+&END KIND
+&KIND H
+  MM_RADIUS 0.5
+&END KIND
+&KIND C
+  MM_RADIUS 1.5
+&END KIND
+     &CELL
+       ABC 8.0 8.0 8.0
+       PERIODIC NONE
+     &END CELL
+     &COORD
+         C     -1.601187     1.908357     0.000095
+         C     -0.071160     1.693609    -0.000569
+         O      0.545930     2.985531     0.001638
+         H     -2.126633     0.949947     0.000481
+         H     -1.913125     2.468411     0.885351
+         H     -1.913931     2.468140    -0.885049
+         H      0.251446     1.147873    -0.889479
+         H      0.251769     1.144685     0.886258
+         H      1.501101     2.889364     0.001274
+     &END COORD
+     &TOPOLOGY
+       &GENERATE
+         CREATE_MOLECULES T
+       &END GENERATE
+       EXCLUDE_EI 1-4
+       EXCLUDE_VDW 1-2
+
+
+     &END TOPOLOGY
+   &END SUBSYS
+ &END FORCE_EVAL

tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-2_R_G.inp

@@ -0,0 +1,224 @@
+# The expected energy for this input is 0.00151994222735.
+&GLOBAL
+  PRINT_LEVEL MEDIUM
+  PROJECT_NAME ethanol_both_rcut10.0_e1-4_v1-2_R_G
+  RUN_TYPE energy
+&END GLOBAL
+&FORCE_EVAL
+  METHOD FIST
+  &MM
+   &FORCEFIELD
+     &SPLINE
+       EMAX_SPLINE 200.0
+       EMAX_ACCURACY 100.0
+       EPS_SPLINE 1.0E-8
+       RCUT_NB 10.0
+       R0_NB 0.8
+       #UNIQUE_SPLINE T
+     &END SPLINE
+     &BOND
+       ATOMS C H
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS C C
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS C O
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS O H
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BEND
+       ATOMS C O H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS O C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS C C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS C C O
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS H C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+&CHARGE
+ATOM O
+CHARGE -0.4
+&END CHARGE
+&CHARGE
+ATOM H
+CHARGE 0.1
+&END CHARGE
+&CHARGE
+ATOM C
+CHARGE -0.1
+&END CHARGE
+     EI_SCALE14 1.0
+     VDW_SCALE14 1.0
+     SCALE_CUTOFF F
+&NONBONDED
+&GENPOT
+ATOMS H H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00380879917604 2.31204899506
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00932961451403 2.92956277419
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0228527950562 3.71200526729
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0107729109022 2.76596119741
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0263881347549 3.50470815112
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O O
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0304703934083 3.30898755256
+VARIABLES r
+&END GENPOT
+&END NONBONDED
+&NONBONDED14
+&GENPOT
+ATOMS H H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00380879917604 1.61843429654
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00932961451403 2.05069394193
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0228527950562 2.59840368711
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0107729109022 1.93617283818
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0263881347549 2.45329570578
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O O
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0304703934083 2.31629128679
+VARIABLES r
+&END GENPOT
+&END NONBONDED14
+   &END FORCEFIELD
+   &POISSON
+     PERIODIC NONE
+     POISSON_SOLVER ANALYTIC
+     &EWALD
+       EWALD_TYPE NONE
+       ALPHA 0.3
+       GMAX 25
+       O_SPLINE 6
+
+     &END EWALD
+    &END POISSON
+    &PRINT
+      &NEIGHBOR_LISTS
+        FILENAME __STD_OUT__
+      &END NEIGHBOR_LISTS
+      &FF_INFO
+      &END FF_INFO
+      &EWALD_INFO
+      &END EWALD_INFO
+    &END PRINT
+  &END MM
+   &SUBSYS
+&KIND O
+  MM_RADIUS 2.1
+&END KIND
+&KIND H
+  MM_RADIUS 0.5
+&END KIND
+&KIND C
+  MM_RADIUS 1.5
+&END KIND
+     &CELL
+       ABC 8.0 8.0 8.0
+       PERIODIC NONE
+     &END CELL
+     &COORD
+         C     -1.601187     1.908357     0.000095
+         C     -0.071160     1.693609    -0.000569
+         O      0.545930     2.985531     0.001638
+         H     -2.126633     0.949947     0.000481
+         H     -1.913125     2.468411     0.885351
+         H     -1.913931     2.468140    -0.885049
+         H      0.251446     1.147873    -0.889479
+         H      0.251769     1.144685     0.886258
+         H      1.501101     2.889364     0.001274
+     &END COORD
+     &TOPOLOGY
+       &GENERATE
+         CREATE_MOLECULES T
+       &END GENERATE
+       EXCLUDE_EI 1-4
+       EXCLUDE_VDW 1-2
+
+
+     &END TOPOLOGY
+   &END SUBSYS
+ &END FORCE_EVAL

tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-2__SG.inp

@@ -0,0 +1,216 @@
+# The expected energy for this input is -6.40349195457e-05.
+&GLOBAL
+  PRINT_LEVEL MEDIUM
+  PROJECT_NAME ethanol_both_rcut10.0_e1-4_v1-2__SG
+  RUN_TYPE energy
+&END GLOBAL
+&FORCE_EVAL
+  METHOD FIST
+  &MM
+   &FORCEFIELD
+     &SPLINE
+       EMAX_SPLINE 200.0
+       EMAX_ACCURACY 100.0
+       EPS_SPLINE 1.0E-8
+       RCUT_NB 10.0
+       R0_NB 0.8
+       #UNIQUE_SPLINE T
+     &END SPLINE
+     &BOND
+       ATOMS C H
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS C C
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS C O
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS O H
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BEND
+       ATOMS C O H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS O C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS C C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS C C O
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS H C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+&CHARGE
+ATOM O
+CHARGE -0.4
+&END CHARGE
+&CHARGE
+ATOM H
+CHARGE 0.1
+&END CHARGE
+&CHARGE
+ATOM C
+CHARGE -0.1
+&END CHARGE
+     EI_SCALE14 1.0
+     VDW_SCALE14 1.0
+     SCALE_CUTOFF T
+&NONBONDED
+&GENPOT
+ATOMS H H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00380879917604 2.31204899506
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00932961451403 2.92956277419
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0228527950562 3.71200526729
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0107729109022 2.76596119741
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0263881347549 3.50470815112
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O O
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0304703934083 3.30898755256
+VARIABLES r
+&END GENPOT
+&END NONBONDED
+&NONBONDED14
+&GENPOT
+ATOMS H H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00380879917604 1.61843429654
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00932961451403 2.05069394193
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0228527950562 2.59840368711
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0107729109022 1.93617283818
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0263881347549 2.45329570578
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O O
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0304703934083 2.31629128679
+VARIABLES r
+&END GENPOT
+&END NONBONDED14
+   &END FORCEFIELD
+   &POISSON
+     PERIODIC NONE
+     POISSON_SOLVER ANALYTIC
+     &EWALD
+       EWALD_TYPE NONE
+       ALPHA 0.3
+       GMAX 25
+       O_SPLINE 6
+
+     &END EWALD
+    &END POISSON
+    &PRINT
+      &NEIGHBOR_LISTS
+        FILENAME __STD_OUT__
+      &END NEIGHBOR_LISTS
+      &FF_INFO
+      &END FF_INFO
+      &EWALD_INFO
+      &END EWALD_INFO
+    &END PRINT
+  &END MM
+   &SUBSYS
+
+     &CELL
+       ABC 8.0 8.0 8.0
+       PERIODIC NONE
+     &END CELL
+     &COORD
+         C     -1.601187     1.908357     0.000095
+         C     -0.071160     1.693609    -0.000569
+         O      0.545930     2.985531     0.001638
+         H     -2.126633     0.949947     0.000481
+         H     -1.913125     2.468411     0.885351
+         H     -1.913931     2.468140    -0.885049
+         H      0.251446     1.147873    -0.889479
+         H      0.251769     1.144685     0.886258
+         H      1.501101     2.889364     0.001274
+     &END COORD
+     &TOPOLOGY
+       &GENERATE
+         CREATE_MOLECULES T
+       &END GENERATE
+       EXCLUDE_EI 1-4
+       EXCLUDE_VDW 1-2
+
+
+     &END TOPOLOGY
+   &END SUBSYS
+ &END FORCE_EVAL

tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-2___G.inp

@@ -0,0 +1,216 @@
+# The expected energy for this input is 0.00151994222736.
+&GLOBAL
+  PRINT_LEVEL MEDIUM
+  PROJECT_NAME ethanol_both_rcut10.0_e1-4_v1-2___G
+  RUN_TYPE energy
+&END GLOBAL
+&FORCE_EVAL
+  METHOD FIST
+  &MM
+   &FORCEFIELD
+     &SPLINE
+       EMAX_SPLINE 200.0
+       EMAX_ACCURACY 100.0
+       EPS_SPLINE 1.0E-8
+       RCUT_NB 10.0
+       R0_NB 0.8
+       #UNIQUE_SPLINE T
+     &END SPLINE
+     &BOND
+       ATOMS C H
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS C C
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS C O
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS O H
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BEND
+       ATOMS C O H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS O C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS C C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS C C O
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS H C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+&CHARGE
+ATOM O
+CHARGE -0.4
+&END CHARGE
+&CHARGE
+ATOM H
+CHARGE 0.1
+&END CHARGE
+&CHARGE
+ATOM C
+CHARGE -0.1
+&END CHARGE
+     EI_SCALE14 1.0
+     VDW_SCALE14 1.0
+     SCALE_CUTOFF F
+&NONBONDED
+&GENPOT
+ATOMS H H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00380879917604 2.31204899506
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00932961451403 2.92956277419
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0228527950562 3.71200526729
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0107729109022 2.76596119741
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0263881347549 3.50470815112
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O O
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0304703934083 3.30898755256
+VARIABLES r
+&END GENPOT
+&END NONBONDED
+&NONBONDED14
+&GENPOT
+ATOMS H H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00380879917604 1.61843429654
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00932961451403 2.05069394193
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0228527950562 2.59840368711
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0107729109022 1.93617283818
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0263881347549 2.45329570578
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O O
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0304703934083 2.31629128679
+VARIABLES r
+&END GENPOT
+&END NONBONDED14
+   &END FORCEFIELD
+   &POISSON
+     PERIODIC NONE
+     POISSON_SOLVER ANALYTIC
+     &EWALD
+       EWALD_TYPE NONE
+       ALPHA 0.3
+       GMAX 25
+       O_SPLINE 6
+
+     &END EWALD
+    &END POISSON
+    &PRINT
+      &NEIGHBOR_LISTS
+        FILENAME __STD_OUT__
+      &END NEIGHBOR_LISTS
+      &FF_INFO
+      &END FF_INFO
+      &EWALD_INFO
+      &END EWALD_INFO
+    &END PRINT
+  &END MM
+   &SUBSYS
+
+     &CELL
+       ABC 8.0 8.0 8.0
+       PERIODIC NONE
+     &END CELL
+     &COORD
+         C     -1.601187     1.908357     0.000095
+         C     -0.071160     1.693609    -0.000569
+         O      0.545930     2.985531     0.001638
+         H     -2.126633     0.949947     0.000481
+         H     -1.913125     2.468411     0.885351
+         H     -1.913931     2.468140    -0.885049
+         H      0.251446     1.147873    -0.889479
+         H      0.251769     1.144685     0.886258
+         H      1.501101     2.889364     0.001274
+     &END COORD
+     &TOPOLOGY
+       &GENERATE
+         CREATE_MOLECULES T
+       &END GENERATE
+       EXCLUDE_EI 1-4
+       EXCLUDE_VDW 1-2
+
+
+     &END TOPOLOGY
+   &END SUBSYS
+ &END FORCE_EVAL

tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-3_RSG.inp

@@ -0,0 +1,224 @@
+# The expected energy for this input is 0.00258128390589.
+&GLOBAL
+  PRINT_LEVEL MEDIUM
+  PROJECT_NAME ethanol_both_rcut10.0_e1-4_v1-3_RSG
+  RUN_TYPE energy
+&END GLOBAL
+&FORCE_EVAL
+  METHOD FIST
+  &MM
+   &FORCEFIELD
+     &SPLINE
+       EMAX_SPLINE 200.0
+       EMAX_ACCURACY 100.0
+       EPS_SPLINE 1.0E-8
+       RCUT_NB 10.0
+       R0_NB 0.8
+       #UNIQUE_SPLINE T
+     &END SPLINE
+     &BOND
+       ATOMS C H
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS C C
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS C O
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS O H
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BEND
+       ATOMS C O H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS O C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS C C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS C C O
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS H C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+&CHARGE
+ATOM O
+CHARGE -0.4
+&END CHARGE
+&CHARGE
+ATOM H
+CHARGE 0.1
+&END CHARGE
+&CHARGE
+ATOM C
+CHARGE -0.1
+&END CHARGE
+     EI_SCALE14 1.0
+     VDW_SCALE14 1.0
+     SCALE_CUTOFF T
+&NONBONDED
+&GENPOT
+ATOMS H H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00380879917604 2.31204899506
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00932961451403 2.92956277419
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0228527950562 3.71200526729
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0107729109022 2.76596119741
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0263881347549 3.50470815112
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O O
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0304703934083 3.30898755256
+VARIABLES r
+&END GENPOT
+&END NONBONDED
+&NONBONDED14
+&GENPOT
+ATOMS H H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00380879917604 1.61843429654
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00932961451403 2.05069394193
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0228527950562 2.59840368711
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0107729109022 1.93617283818
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0263881347549 2.45329570578
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O O
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0304703934083 2.31629128679
+VARIABLES r
+&END GENPOT
+&END NONBONDED14
+   &END FORCEFIELD
+   &POISSON
+     PERIODIC NONE
+     POISSON_SOLVER ANALYTIC
+     &EWALD
+       EWALD_TYPE NONE
+       ALPHA 0.3
+       GMAX 25
+       O_SPLINE 6
+
+     &END EWALD
+    &END POISSON
+    &PRINT
+      &NEIGHBOR_LISTS
+        FILENAME __STD_OUT__
+      &END NEIGHBOR_LISTS
+      &FF_INFO
+      &END FF_INFO
+      &EWALD_INFO
+      &END EWALD_INFO
+    &END PRINT
+  &END MM
+   &SUBSYS
+&KIND O
+  MM_RADIUS 2.1
+&END KIND
+&KIND H
+  MM_RADIUS 0.5
+&END KIND
+&KIND C
+  MM_RADIUS 1.5
+&END KIND
+     &CELL
+       ABC 8.0 8.0 8.0
+       PERIODIC NONE
+     &END CELL
+     &COORD
+         C     -1.601187     1.908357     0.000095
+         C     -0.071160     1.693609    -0.000569
+         O      0.545930     2.985531     0.001638
+         H     -2.126633     0.949947     0.000481
+         H     -1.913125     2.468411     0.885351
+         H     -1.913931     2.468140    -0.885049
+         H      0.251446     1.147873    -0.889479
+         H      0.251769     1.144685     0.886258
+         H      1.501101     2.889364     0.001274
+     &END COORD
+     &TOPOLOGY
+       &GENERATE
+         CREATE_MOLECULES T
+       &END GENERATE
+       EXCLUDE_EI 1-4
+       EXCLUDE_VDW 1-3
+
+
+     &END TOPOLOGY
+   &END SUBSYS
+ &END FORCE_EVAL

tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-3_R_G.inp

@@ -0,0 +1,224 @@
+# The expected energy for this input is 0.00416859331592.
+&GLOBAL
+  PRINT_LEVEL MEDIUM
+  PROJECT_NAME ethanol_both_rcut10.0_e1-4_v1-3_R_G
+  RUN_TYPE energy
+&END GLOBAL
+&FORCE_EVAL
+  METHOD FIST
+  &MM
+   &FORCEFIELD
+     &SPLINE
+       EMAX_SPLINE 200.0
+       EMAX_ACCURACY 100.0
+       EPS_SPLINE 1.0E-8
+       RCUT_NB 10.0
+       R0_NB 0.8
+       #UNIQUE_SPLINE T
+     &END SPLINE
+     &BOND
+       ATOMS C H
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS C C
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS C O
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS O H
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BEND
+       ATOMS C O H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS O C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS C C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS C C O
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS H C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+&CHARGE
+ATOM O
+CHARGE -0.4
+&END CHARGE
+&CHARGE
+ATOM H
+CHARGE 0.1
+&END CHARGE
+&CHARGE
+ATOM C
+CHARGE -0.1
+&END CHARGE
+     EI_SCALE14 1.0
+     VDW_SCALE14 1.0
+     SCALE_CUTOFF F
+&NONBONDED
+&GENPOT
+ATOMS H H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00380879917604 2.31204899506
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00932961451403 2.92956277419
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0228527950562 3.71200526729
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0107729109022 2.76596119741
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0263881347549 3.50470815112
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O O
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0304703934083 3.30898755256
+VARIABLES r
+&END GENPOT
+&END NONBONDED
+&NONBONDED14
+&GENPOT
+ATOMS H H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00380879917604 1.61843429654
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00932961451403 2.05069394193
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0228527950562 2.59840368711
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0107729109022 1.93617283818
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0263881347549 2.45329570578
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O O
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0304703934083 2.31629128679
+VARIABLES r
+&END GENPOT
+&END NONBONDED14
+   &END FORCEFIELD
+   &POISSON
+     PERIODIC NONE
+     POISSON_SOLVER ANALYTIC
+     &EWALD
+       EWALD_TYPE NONE
+       ALPHA 0.3
+       GMAX 25
+       O_SPLINE 6
+
+     &END EWALD
+    &END POISSON
+    &PRINT
+      &NEIGHBOR_LISTS
+        FILENAME __STD_OUT__
+      &END NEIGHBOR_LISTS
+      &FF_INFO
+      &END FF_INFO
+      &EWALD_INFO
+      &END EWALD_INFO
+    &END PRINT
+  &END MM
+   &SUBSYS
+&KIND O
+  MM_RADIUS 2.1
+&END KIND
+&KIND H
+  MM_RADIUS 0.5
+&END KIND
+&KIND C
+  MM_RADIUS 1.5
+&END KIND
+     &CELL
+       ABC 8.0 8.0 8.0
+       PERIODIC NONE
+     &END CELL
+     &COORD
+         C     -1.601187     1.908357     0.000095
+         C     -0.071160     1.693609    -0.000569
+         O      0.545930     2.985531     0.001638
+         H     -2.126633     0.949947     0.000481
+         H     -1.913125     2.468411     0.885351
+         H     -1.913931     2.468140    -0.885049
+         H      0.251446     1.147873    -0.889479
+         H      0.251769     1.144685     0.886258
+         H      1.501101     2.889364     0.001274
+     &END COORD
+     &TOPOLOGY
+       &GENERATE
+         CREATE_MOLECULES T
+       &END GENERATE
+       EXCLUDE_EI 1-4
+       EXCLUDE_VDW 1-3
+
+
+     &END TOPOLOGY
+   &END SUBSYS
+ &END FORCE_EVAL

tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-3__SG.inp

@@ -0,0 +1,216 @@
+# The expected energy for this input is 0.0025812839059.
+&GLOBAL
+  PRINT_LEVEL MEDIUM
+  PROJECT_NAME ethanol_both_rcut10.0_e1-4_v1-3__SG
+  RUN_TYPE energy
+&END GLOBAL
+&FORCE_EVAL
+  METHOD FIST
+  &MM
+   &FORCEFIELD
+     &SPLINE
+       EMAX_SPLINE 200.0
+       EMAX_ACCURACY 100.0
+       EPS_SPLINE 1.0E-8
+       RCUT_NB 10.0
+       R0_NB 0.8
+       #UNIQUE_SPLINE T
+     &END SPLINE
+     &BOND
+       ATOMS C H
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS C C
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS C O
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS O H
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BEND
+       ATOMS C O H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS O C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS C C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS C C O
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS H C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+&CHARGE
+ATOM O
+CHARGE -0.4
+&END CHARGE
+&CHARGE
+ATOM H
+CHARGE 0.1
+&END CHARGE
+&CHARGE
+ATOM C
+CHARGE -0.1
+&END CHARGE
+     EI_SCALE14 1.0
+     VDW_SCALE14 1.0
+     SCALE_CUTOFF T
+&NONBONDED
+&GENPOT
+ATOMS H H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00380879917604 2.31204899506
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00932961451403 2.92956277419
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0228527950562 3.71200526729
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0107729109022 2.76596119741
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0263881347549 3.50470815112
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O O
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0304703934083 3.30898755256
+VARIABLES r
+&END GENPOT
+&END NONBONDED
+&NONBONDED14
+&GENPOT
+ATOMS H H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00380879917604 1.61843429654
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00932961451403 2.05069394193
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0228527950562 2.59840368711
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0107729109022 1.93617283818
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0263881347549 2.45329570578
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O O
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0304703934083 2.31629128679
+VARIABLES r
+&END GENPOT
+&END NONBONDED14
+   &END FORCEFIELD
+   &POISSON
+     PERIODIC NONE
+     POISSON_SOLVER ANALYTIC
+     &EWALD
+       EWALD_TYPE NONE
+       ALPHA 0.3
+       GMAX 25
+       O_SPLINE 6
+
+     &END EWALD
+    &END POISSON
+    &PRINT
+      &NEIGHBOR_LISTS
+        FILENAME __STD_OUT__
+      &END NEIGHBOR_LISTS
+      &FF_INFO
+      &END FF_INFO
+      &EWALD_INFO
+      &END EWALD_INFO
+    &END PRINT
+  &END MM
+   &SUBSYS
+
+     &CELL
+       ABC 8.0 8.0 8.0
+       PERIODIC NONE
+     &END CELL
+     &COORD
+         C     -1.601187     1.908357     0.000095
+         C     -0.071160     1.693609    -0.000569
+         O      0.545930     2.985531     0.001638
+         H     -2.126633     0.949947     0.000481
+         H     -1.913125     2.468411     0.885351
+         H     -1.913931     2.468140    -0.885049
+         H      0.251446     1.147873    -0.889479
+         H      0.251769     1.144685     0.886258
+         H      1.501101     2.889364     0.001274
+     &END COORD
+     &TOPOLOGY
+       &GENERATE
+         CREATE_MOLECULES T
+       &END GENERATE
+       EXCLUDE_EI 1-4
+       EXCLUDE_VDW 1-3
+
+
+     &END TOPOLOGY
+   &END SUBSYS
+ &END FORCE_EVAL

tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-3___G.inp

@@ -0,0 +1,216 @@
+# The expected energy for this input is 0.00416859331592.
+&GLOBAL
+  PRINT_LEVEL MEDIUM
+  PROJECT_NAME ethanol_both_rcut10.0_e1-4_v1-3___G
+  RUN_TYPE energy
+&END GLOBAL
+&FORCE_EVAL
+  METHOD FIST
+  &MM
+   &FORCEFIELD
+     &SPLINE
+       EMAX_SPLINE 200.0
+       EMAX_ACCURACY 100.0
+       EPS_SPLINE 1.0E-8
+       RCUT_NB 10.0
+       R0_NB 0.8
+       #UNIQUE_SPLINE T
+     &END SPLINE
+     &BOND
+       ATOMS C H
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS C C
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS C O
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS O H
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BEND
+       ATOMS C O H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS O C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS C C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS C C O
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS H C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+&CHARGE
+ATOM O
+CHARGE -0.4
+&END CHARGE
+&CHARGE
+ATOM H
+CHARGE 0.1
+&END CHARGE
+&CHARGE
+ATOM C
+CHARGE -0.1
+&END CHARGE
+     EI_SCALE14 1.0
+     VDW_SCALE14 1.0
+     SCALE_CUTOFF F
+&NONBONDED
+&GENPOT
+ATOMS H H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00380879917604 2.31204899506
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00932961451403 2.92956277419
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0228527950562 3.71200526729
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0107729109022 2.76596119741
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0263881347549 3.50470815112
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O O
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0304703934083 3.30898755256
+VARIABLES r
+&END GENPOT
+&END NONBONDED
+&NONBONDED14
+&GENPOT
+ATOMS H H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00380879917604 1.61843429654
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00932961451403 2.05069394193
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0228527950562 2.59840368711
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0107729109022 1.93617283818
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0263881347549 2.45329570578
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O O
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0304703934083 2.31629128679
+VARIABLES r
+&END GENPOT
+&END NONBONDED14
+   &END FORCEFIELD
+   &POISSON
+     PERIODIC NONE
+     POISSON_SOLVER ANALYTIC
+     &EWALD
+       EWALD_TYPE NONE
+       ALPHA 0.3
+       GMAX 25
+       O_SPLINE 6
+
+     &END EWALD
+    &END POISSON
+    &PRINT
+      &NEIGHBOR_LISTS
+        FILENAME __STD_OUT__
+      &END NEIGHBOR_LISTS
+      &FF_INFO
+      &END FF_INFO
+      &EWALD_INFO
+      &END EWALD_INFO
+    &END PRINT
+  &END MM
+   &SUBSYS
+
+     &CELL
+       ABC 8.0 8.0 8.0
+       PERIODIC NONE
+     &END CELL
+     &COORD
+         C     -1.601187     1.908357     0.000095
+         C     -0.071160     1.693609    -0.000569
+         O      0.545930     2.985531     0.001638
+         H     -2.126633     0.949947     0.000481
+         H     -1.913125     2.468411     0.885351
+         H     -1.913931     2.468140    -0.885049
+         H      0.251446     1.147873    -0.889479
+         H      0.251769     1.144685     0.886258
+         H      1.501101     2.889364     0.001274
+     &END COORD
+     &TOPOLOGY
+       &GENERATE
+         CREATE_MOLECULES T
+       &END GENERATE
+       EXCLUDE_EI 1-4
+       EXCLUDE_VDW 1-3
+
+
+     &END TOPOLOGY
+   &END SUBSYS
+ &END FORCE_EVAL

tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-4_RSG.inp

@@ -0,0 +1,224 @@
+# The expected energy for this input is 0.00266727430349.
+&GLOBAL
+  PRINT_LEVEL MEDIUM
+  PROJECT_NAME ethanol_both_rcut10.0_e1-4_v1-4_RSG
+  RUN_TYPE energy
+&END GLOBAL
+&FORCE_EVAL
+  METHOD FIST
+  &MM
+   &FORCEFIELD
+     &SPLINE
+       EMAX_SPLINE 200.0
+       EMAX_ACCURACY 100.0
+       EPS_SPLINE 1.0E-8
+       RCUT_NB 10.0
+       R0_NB 0.8
+       #UNIQUE_SPLINE T
+     &END SPLINE
+     &BOND
+       ATOMS C H
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS C C
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS C O
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS O H
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BEND
+       ATOMS C O H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS O C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS C C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS C C O
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS H C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+&CHARGE
+ATOM O
+CHARGE -0.4
+&END CHARGE
+&CHARGE
+ATOM H
+CHARGE 0.1
+&END CHARGE
+&CHARGE
+ATOM C
+CHARGE -0.1
+&END CHARGE
+     EI_SCALE14 1.0
+     VDW_SCALE14 1.0
+     SCALE_CUTOFF T
+&NONBONDED
+&GENPOT
+ATOMS H H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00380879917604 2.31204899506
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00932961451403 2.92956277419
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0228527950562 3.71200526729
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0107729109022 2.76596119741
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0263881347549 3.50470815112
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O O
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0304703934083 3.30898755256
+VARIABLES r
+&END GENPOT
+&END NONBONDED
+&NONBONDED14
+&GENPOT
+ATOMS H H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00380879917604 1.61843429654
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00932961451403 2.05069394193
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0228527950562 2.59840368711
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0107729109022 1.93617283818
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0263881347549 2.45329570578
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O O
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0304703934083 2.31629128679
+VARIABLES r
+&END GENPOT
+&END NONBONDED14
+   &END FORCEFIELD
+   &POISSON
+     PERIODIC NONE
+     POISSON_SOLVER ANALYTIC
+     &EWALD
+       EWALD_TYPE NONE
+       ALPHA 0.3
+       GMAX 25
+       O_SPLINE 6
+
+     &END EWALD
+    &END POISSON
+    &PRINT
+      &NEIGHBOR_LISTS
+        FILENAME __STD_OUT__
+      &END NEIGHBOR_LISTS
+      &FF_INFO
+      &END FF_INFO
+      &EWALD_INFO
+      &END EWALD_INFO
+    &END PRINT
+  &END MM
+   &SUBSYS
+&KIND O
+  MM_RADIUS 2.1
+&END KIND
+&KIND H
+  MM_RADIUS 0.5
+&END KIND
+&KIND C
+  MM_RADIUS 1.5
+&END KIND
+     &CELL
+       ABC 8.0 8.0 8.0
+       PERIODIC NONE
+     &END CELL
+     &COORD
+         C     -1.601187     1.908357     0.000095
+         C     -0.071160     1.693609    -0.000569
+         O      0.545930     2.985531     0.001638
+         H     -2.126633     0.949947     0.000481
+         H     -1.913125     2.468411     0.885351
+         H     -1.913931     2.468140    -0.885049
+         H      0.251446     1.147873    -0.889479
+         H      0.251769     1.144685     0.886258
+         H      1.501101     2.889364     0.001274
+     &END COORD
+     &TOPOLOGY
+       &GENERATE
+         CREATE_MOLECULES T
+       &END GENERATE
+       EXCLUDE_EI 1-4
+       EXCLUDE_VDW 1-4
+
+
+     &END TOPOLOGY
+   &END SUBSYS
+ &END FORCE_EVAL

tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-4_R_G.inp

@@ -0,0 +1,224 @@
+# The expected energy for this input is 0.00425472922907.
+&GLOBAL
+  PRINT_LEVEL MEDIUM
+  PROJECT_NAME ethanol_both_rcut10.0_e1-4_v1-4_R_G
+  RUN_TYPE energy
+&END GLOBAL
+&FORCE_EVAL
+  METHOD FIST
+  &MM
+   &FORCEFIELD
+     &SPLINE
+       EMAX_SPLINE 200.0
+       EMAX_ACCURACY 100.0
+       EPS_SPLINE 1.0E-8
+       RCUT_NB 10.0
+       R0_NB 0.8
+       #UNIQUE_SPLINE T
+     &END SPLINE
+     &BOND
+       ATOMS C H
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS C C
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS C O
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS O H
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BEND
+       ATOMS C O H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS O C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS C C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS C C O
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS H C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+&CHARGE
+ATOM O
+CHARGE -0.4
+&END CHARGE
+&CHARGE
+ATOM H
+CHARGE 0.1
+&END CHARGE
+&CHARGE
+ATOM C
+CHARGE -0.1
+&END CHARGE
+     EI_SCALE14 1.0
+     VDW_SCALE14 1.0
+     SCALE_CUTOFF F
+&NONBONDED
+&GENPOT
+ATOMS H H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00380879917604 2.31204899506
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00932961451403 2.92956277419
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0228527950562 3.71200526729
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0107729109022 2.76596119741
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0263881347549 3.50470815112
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O O
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0304703934083 3.30898755256
+VARIABLES r
+&END GENPOT
+&END NONBONDED
+&NONBONDED14
+&GENPOT
+ATOMS H H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00380879917604 1.61843429654
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00932961451403 2.05069394193
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0228527950562 2.59840368711
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0107729109022 1.93617283818
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0263881347549 2.45329570578
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O O
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0304703934083 2.31629128679
+VARIABLES r
+&END GENPOT
+&END NONBONDED14
+   &END FORCEFIELD
+   &POISSON
+     PERIODIC NONE
+     POISSON_SOLVER ANALYTIC
+     &EWALD
+       EWALD_TYPE NONE
+       ALPHA 0.3
+       GMAX 25
+       O_SPLINE 6
+
+     &END EWALD
+    &END POISSON
+    &PRINT
+      &NEIGHBOR_LISTS
+        FILENAME __STD_OUT__
+      &END NEIGHBOR_LISTS
+      &FF_INFO
+      &END FF_INFO
+      &EWALD_INFO
+      &END EWALD_INFO
+    &END PRINT
+  &END MM
+   &SUBSYS
+&KIND O
+  MM_RADIUS 2.1
+&END KIND
+&KIND H
+  MM_RADIUS 0.5
+&END KIND
+&KIND C
+  MM_RADIUS 1.5
+&END KIND
+     &CELL
+       ABC 8.0 8.0 8.0
+       PERIODIC NONE
+     &END CELL
+     &COORD
+         C     -1.601187     1.908357     0.000095
+         C     -0.071160     1.693609    -0.000569
+         O      0.545930     2.985531     0.001638
+         H     -2.126633     0.949947     0.000481
+         H     -1.913125     2.468411     0.885351
+         H     -1.913931     2.468140    -0.885049
+         H      0.251446     1.147873    -0.889479
+         H      0.251769     1.144685     0.886258
+         H      1.501101     2.889364     0.001274
+     &END COORD
+     &TOPOLOGY
+       &GENERATE
+         CREATE_MOLECULES T
+       &END GENERATE
+       EXCLUDE_EI 1-4
+       EXCLUDE_VDW 1-4
+
+
+     &END TOPOLOGY
+   &END SUBSYS
+ &END FORCE_EVAL

tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-4__SG.inp

@@ -0,0 +1,216 @@
+# The expected energy for this input is 0.00266727430349.
+&GLOBAL
+  PRINT_LEVEL MEDIUM
+  PROJECT_NAME ethanol_both_rcut10.0_e1-4_v1-4__SG
+  RUN_TYPE energy
+&END GLOBAL
+&FORCE_EVAL
+  METHOD FIST
+  &MM
+   &FORCEFIELD
+     &SPLINE
+       EMAX_SPLINE 200.0
+       EMAX_ACCURACY 100.0
+       EPS_SPLINE 1.0E-8
+       RCUT_NB 10.0
+       R0_NB 0.8
+       #UNIQUE_SPLINE T
+     &END SPLINE
+     &BOND
+       ATOMS C H
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS C C
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS C O
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS O H
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BEND
+       ATOMS C O H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS O C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS C C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS C C O
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS H C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+&CHARGE
+ATOM O
+CHARGE -0.4
+&END CHARGE
+&CHARGE
+ATOM H
+CHARGE 0.1
+&END CHARGE
+&CHARGE
+ATOM C
+CHARGE -0.1
+&END CHARGE
+     EI_SCALE14 1.0
+     VDW_SCALE14 1.0
+     SCALE_CUTOFF T
+&NONBONDED
+&GENPOT
+ATOMS H H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00380879917604 2.31204899506
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00932961451403 2.92956277419
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0228527950562 3.71200526729
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0107729109022 2.76596119741
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0263881347549 3.50470815112
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O O
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0304703934083 3.30898755256
+VARIABLES r
+&END GENPOT
+&END NONBONDED
+&NONBONDED14
+&GENPOT
+ATOMS H H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00380879917604 1.61843429654
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00932961451403 2.05069394193
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0228527950562 2.59840368711
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0107729109022 1.93617283818
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0263881347549 2.45329570578
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O O
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0304703934083 2.31629128679
+VARIABLES r
+&END GENPOT
+&END NONBONDED14
+   &END FORCEFIELD
+   &POISSON
+     PERIODIC NONE
+     POISSON_SOLVER ANALYTIC
+     &EWALD
+       EWALD_TYPE NONE
+       ALPHA 0.3
+       GMAX 25
+       O_SPLINE 6
+
+     &END EWALD
+    &END POISSON
+    &PRINT
+      &NEIGHBOR_LISTS
+        FILENAME __STD_OUT__
+      &END NEIGHBOR_LISTS
+      &FF_INFO
+      &END FF_INFO
+      &EWALD_INFO
+      &END EWALD_INFO
+    &END PRINT
+  &END MM
+   &SUBSYS
+
+     &CELL
+       ABC 8.0 8.0 8.0
+       PERIODIC NONE
+     &END CELL
+     &COORD
+         C     -1.601187     1.908357     0.000095
+         C     -0.071160     1.693609    -0.000569
+         O      0.545930     2.985531     0.001638
+         H     -2.126633     0.949947     0.000481
+         H     -1.913125     2.468411     0.885351
+         H     -1.913931     2.468140    -0.885049
+         H      0.251446     1.147873    -0.889479
+         H      0.251769     1.144685     0.886258
+         H      1.501101     2.889364     0.001274
+     &END COORD
+     &TOPOLOGY
+       &GENERATE
+         CREATE_MOLECULES T
+       &END GENERATE
+       EXCLUDE_EI 1-4
+       EXCLUDE_VDW 1-4
+
+
+     &END TOPOLOGY
+   &END SUBSYS
+ &END FORCE_EVAL

tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-4___G.inp

@@ -0,0 +1,216 @@
+# The expected energy for this input is 0.00425472922907.
+&GLOBAL
+  PRINT_LEVEL MEDIUM
+  PROJECT_NAME ethanol_both_rcut10.0_e1-4_v1-4___G
+  RUN_TYPE energy
+&END GLOBAL
+&FORCE_EVAL
+  METHOD FIST
+  &MM
+   &FORCEFIELD
+     &SPLINE
+       EMAX_SPLINE 200.0
+       EMAX_ACCURACY 100.0
+       EPS_SPLINE 1.0E-8
+       RCUT_NB 10.0
+       R0_NB 0.8
+       #UNIQUE_SPLINE T
+     &END SPLINE
+     &BOND
+       ATOMS C H
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS C C
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS C O
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS O H
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BEND
+       ATOMS C O H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS O C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS C C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS C C O
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS H C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+&CHARGE
+ATOM O
+CHARGE -0.4
+&END CHARGE
+&CHARGE
+ATOM H
+CHARGE 0.1
+&END CHARGE
+&CHARGE
+ATOM C
+CHARGE -0.1
+&END CHARGE
+     EI_SCALE14 1.0
+     VDW_SCALE14 1.0
+     SCALE_CUTOFF F
+&NONBONDED
+&GENPOT
+ATOMS H H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00380879917604 2.31204899506
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00932961451403 2.92956277419
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0228527950562 3.71200526729
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0107729109022 2.76596119741
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0263881347549 3.50470815112
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O O
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0304703934083 3.30898755256
+VARIABLES r
+&END GENPOT
+&END NONBONDED
+&NONBONDED14
+&GENPOT
+ATOMS H H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00380879917604 1.61843429654
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00932961451403 2.05069394193
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0228527950562 2.59840368711
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0107729109022 1.93617283818
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0263881347549 2.45329570578
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O O
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0304703934083 2.31629128679
+VARIABLES r
+&END GENPOT
+&END NONBONDED14
+   &END FORCEFIELD
+   &POISSON
+     PERIODIC NONE
+     POISSON_SOLVER ANALYTIC
+     &EWALD
+       EWALD_TYPE NONE
+       ALPHA 0.3
+       GMAX 25
+       O_SPLINE 6
+
+     &END EWALD
+    &END POISSON
+    &PRINT
+      &NEIGHBOR_LISTS
+        FILENAME __STD_OUT__
+      &END NEIGHBOR_LISTS
+      &FF_INFO
+      &END FF_INFO
+      &EWALD_INFO
+      &END EWALD_INFO
+    &END PRINT
+  &END MM
+   &SUBSYS
+
+     &CELL
+       ABC 8.0 8.0 8.0
+       PERIODIC NONE
+     &END CELL
+     &COORD
+         C     -1.601187     1.908357     0.000095
+         C     -0.071160     1.693609    -0.000569
+         O      0.545930     2.985531     0.001638
+         H     -2.126633     0.949947     0.000481
+         H     -1.913125     2.468411     0.885351
+         H     -1.913931     2.468140    -0.885049
+         H      0.251446     1.147873    -0.889479
+         H      0.251769     1.144685     0.886258
+         H      1.501101     2.889364     0.001274
+     &END COORD
+     &TOPOLOGY
+       &GENERATE
+         CREATE_MOLECULES T
+       &END GENERATE
+       EXCLUDE_EI 1-4
+       EXCLUDE_VDW 1-4
+
+
+     &END TOPOLOGY
+   &END SUBSYS
+ &END FORCE_EVAL

tests/Fist/regtest-excl-G/tidy

@@ -0,0 +1,18 @@
+#!/bin/tcsh
+# Script to clean files after execution of a test
+echo "This script will clean the directory" $PWD "from scratch files.."
+echo 
+foreach file (`cvs update -A -P|grep '? '|awk '{print $2}'`)
+  if ( ${file:e} == 'inp' ) then
+     echo "This files could be a new input file you don't want to be deleted.. Do you really want it deleted?"
+     if ( $1 == "-int" ) then
+       echo "You requested to run the cleaning script interactively! Forget about complains!"
+       rm -f $file
+     else
+       rm -i $file
+     endif
+  else
+     rm -f $file
+  endif
+end
+rm -f *.bak

tests/Fist/regtest-excl-R/TEST_FILES

@@ -0,0 +1,70 @@
+# runs are executed in the same order as in this file
+# the second field tells which test should be run in order to compare with the last available output
+# e.g. 0 means do not compare anything, running is enough
+#      1 compares the last total energy in the file
+#      for details see cp2k/tools/do_regtest
+#
+ethanol_both_rcut10.0_e1-1_v1-1___R.inp 11
+ethanol_both_rcut10.0_e1-1_v1-1_R_R.inp 11
+ethanol_both_rcut10.0_e1-1_v1-1_RSR.inp 11
+ethanol_both_rcut10.0_e1-1_v1-1__SR.inp 11
+ethanol_both_rcut10.0_e1-1_v1-2___R.inp 11
+ethanol_both_rcut10.0_e1-1_v1-2_R_R.inp 11
+ethanol_both_rcut10.0_e1-1_v1-2_RSR.inp 11
+ethanol_both_rcut10.0_e1-1_v1-2__SR.inp 11
+ethanol_both_rcut10.0_e1-1_v1-3___R.inp 11
+ethanol_both_rcut10.0_e1-1_v1-3_R_R.inp 11
+ethanol_both_rcut10.0_e1-1_v1-3_RSR.inp 11
+ethanol_both_rcut10.0_e1-1_v1-3__SR.inp 11
+ethanol_both_rcut10.0_e1-1_v1-4___R.inp 11
+ethanol_both_rcut10.0_e1-1_v1-4_R_R.inp 11
+ethanol_both_rcut10.0_e1-1_v1-4_RSR.inp 11
+ethanol_both_rcut10.0_e1-1_v1-4__SR.inp 11
+ethanol_both_rcut10.0_e1-2_v1-1___R.inp 11
+ethanol_both_rcut10.0_e1-2_v1-1_R_R.inp 11
+ethanol_both_rcut10.0_e1-2_v1-1_RSR.inp 11
+ethanol_both_rcut10.0_e1-2_v1-1__SR.inp 11
+ethanol_both_rcut10.0_e1-2_v1-2___R.inp 11
+ethanol_both_rcut10.0_e1-2_v1-2_R_R.inp 11
+ethanol_both_rcut10.0_e1-2_v1-2_RSR.inp 11
+ethanol_both_rcut10.0_e1-2_v1-2__SR.inp 11
+ethanol_both_rcut10.0_e1-2_v1-3___R.inp 11
+ethanol_both_rcut10.0_e1-2_v1-3_R_R.inp 11
+ethanol_both_rcut10.0_e1-2_v1-3_RSR.inp 11
+ethanol_both_rcut10.0_e1-2_v1-3__SR.inp 11
+ethanol_both_rcut10.0_e1-2_v1-4___R.inp 11
+ethanol_both_rcut10.0_e1-2_v1-4_R_R.inp 11
+ethanol_both_rcut10.0_e1-2_v1-4_RSR.inp 11
+ethanol_both_rcut10.0_e1-2_v1-4__SR.inp 11
+ethanol_both_rcut10.0_e1-3_v1-1___R.inp 11
+ethanol_both_rcut10.0_e1-3_v1-1_R_R.inp 11
+ethanol_both_rcut10.0_e1-3_v1-1_RSR.inp 11
+ethanol_both_rcut10.0_e1-3_v1-1__SR.inp 11
+ethanol_both_rcut10.0_e1-3_v1-2___R.inp 11
+ethanol_both_rcut10.0_e1-3_v1-2_R_R.inp 11
+ethanol_both_rcut10.0_e1-3_v1-2_RSR.inp 11
+ethanol_both_rcut10.0_e1-3_v1-2__SR.inp 11
+ethanol_both_rcut10.0_e1-3_v1-3___R.inp 11
+ethanol_both_rcut10.0_e1-3_v1-3_R_R.inp 11
+ethanol_both_rcut10.0_e1-3_v1-3_RSR.inp 11
+ethanol_both_rcut10.0_e1-3_v1-3__SR.inp 11
+ethanol_both_rcut10.0_e1-3_v1-4___R.inp 11
+ethanol_both_rcut10.0_e1-3_v1-4_R_R.inp 11
+ethanol_both_rcut10.0_e1-3_v1-4_RSR.inp 11
+ethanol_both_rcut10.0_e1-3_v1-4__SR.inp 11
+ethanol_both_rcut10.0_e1-4_v1-1___R.inp 11
+ethanol_both_rcut10.0_e1-4_v1-1_R_R.inp 11
+ethanol_both_rcut10.0_e1-4_v1-1_RSR.inp 11
+ethanol_both_rcut10.0_e1-4_v1-1__SR.inp 11
+ethanol_both_rcut10.0_e1-4_v1-2___R.inp 11
+ethanol_both_rcut10.0_e1-4_v1-2_R_R.inp 11
+ethanol_both_rcut10.0_e1-4_v1-2_RSR.inp 11
+ethanol_both_rcut10.0_e1-4_v1-2__SR.inp 11
+ethanol_both_rcut10.0_e1-4_v1-3___R.inp 11
+ethanol_both_rcut10.0_e1-4_v1-3_R_R.inp 11
+ethanol_both_rcut10.0_e1-4_v1-3_RSR.inp 11
+ethanol_both_rcut10.0_e1-4_v1-3__SR.inp 11
+ethanol_both_rcut10.0_e1-4_v1-4___R.inp 11
+ethanol_both_rcut10.0_e1-4_v1-4_R_R.inp 11
+ethanol_both_rcut10.0_e1-4_v1-4_RSR.inp 11
+ethanol_both_rcut10.0_e1-4_v1-4__SR.inp 11

tests/Fist/regtest-excl-R/TEST_FILES_RESET

@@ -0,0 +1,2 @@
+#
+# just add file names for which the reference needs to be reset below, with some comment

tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-1_RSR.inp

@@ -0,0 +1,224 @@
+# The expected energy for this input is -0.0417863723095.
+&GLOBAL
+  PRINT_LEVEL MEDIUM
+  PROJECT_NAME ethanol_both_rcut10.0_e1-1_v1-1_RSR
+  RUN_TYPE energy
+&END GLOBAL
+&FORCE_EVAL
+  METHOD FIST
+  &MM
+   &FORCEFIELD
+     &SPLINE
+       EMAX_SPLINE 200.0
+       EMAX_ACCURACY 100.0
+       EPS_SPLINE 1.0E-8
+       RCUT_NB 10.0
+       R0_NB 0.8
+       #UNIQUE_SPLINE T
+     &END SPLINE
+     &BOND
+       ATOMS C H
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS C C
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS C O
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS O H
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BEND
+       ATOMS C O H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS O C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS C C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS C C O
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS H C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+&CHARGE
+ATOM O
+CHARGE -0.4
+&END CHARGE
+&CHARGE
+ATOM H
+CHARGE 0.1
+&END CHARGE
+&CHARGE
+ATOM C
+CHARGE -0.1
+&END CHARGE
+     EI_SCALE14 1.0
+     VDW_SCALE14 1.0
+     SCALE_CUTOFF T
+&NONBONDED
+&GENPOT
+ATOMS H H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00380879917604 2.31204899506
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00932961451403 2.92956277419
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0228527950562 3.71200526729
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0107729109022 2.76596119741
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0263881347549 3.50470815112
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O O
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0304703934083 3.30898755256
+VARIABLES r
+&END GENPOT
+&END NONBONDED
+&NONBONDED14
+&GENPOT
+ATOMS H H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00380879917604 1.61843429654
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00932961451403 2.05069394193
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0228527950562 2.59840368711
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0107729109022 1.93617283818
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0263881347549 2.45329570578
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O O
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0304703934083 2.31629128679
+VARIABLES r
+&END GENPOT
+&END NONBONDED14
+   &END FORCEFIELD
+   &POISSON
+     PERIODIC XYZ
+     POISSON_SOLVER ANALYTIC
+     &EWALD
+       EWALD_TYPE NONE
+       ALPHA 0.3
+       GMAX 25
+       O_SPLINE 6
+
+     &END EWALD
+    &END POISSON
+    &PRINT
+      &NEIGHBOR_LISTS
+        FILENAME __STD_OUT__
+      &END NEIGHBOR_LISTS
+      &FF_INFO
+      &END FF_INFO
+      &EWALD_INFO
+      &END EWALD_INFO
+    &END PRINT
+  &END MM
+   &SUBSYS
+&KIND O
+  MM_RADIUS 2.1
+&END KIND
+&KIND H
+  MM_RADIUS 0.5
+&END KIND
+&KIND C
+  MM_RADIUS 1.5
+&END KIND
+     &CELL
+       ABC 8.0 8.0 8.0
+       PERIODIC XYZ
+     &END CELL
+     &COORD
+         C     -1.601187     1.908357     0.000095
+         C     -0.071160     1.693609    -0.000569
+         O      0.545930     2.985531     0.001638
+         H     -2.126633     0.949947     0.000481
+         H     -1.913125     2.468411     0.885351
+         H     -1.913931     2.468140    -0.885049
+         H      0.251446     1.147873    -0.889479
+         H      0.251769     1.144685     0.886258
+         H      1.501101     2.889364     0.001274
+     &END COORD
+     &TOPOLOGY
+       &GENERATE
+         CREATE_MOLECULES T
+       &END GENERATE
+       EXCLUDE_EI 1-1
+       EXCLUDE_VDW 1-1
+
+
+     &END TOPOLOGY
+   &END SUBSYS
+ &END FORCE_EVAL

tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-1_R_R.inp

@@ -0,0 +1,224 @@
+# The expected energy for this input is -0.051398403907.
+&GLOBAL
+  PRINT_LEVEL MEDIUM
+  PROJECT_NAME ethanol_both_rcut10.0_e1-1_v1-1_R_R
+  RUN_TYPE energy
+&END GLOBAL
+&FORCE_EVAL
+  METHOD FIST
+  &MM
+   &FORCEFIELD
+     &SPLINE
+       EMAX_SPLINE 200.0
+       EMAX_ACCURACY 100.0
+       EPS_SPLINE 1.0E-8
+       RCUT_NB 10.0
+       R0_NB 0.8
+       #UNIQUE_SPLINE T
+     &END SPLINE
+     &BOND
+       ATOMS C H
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS C C
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS C O
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS O H
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BEND
+       ATOMS C O H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS O C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS C C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS C C O
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS H C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+&CHARGE
+ATOM O
+CHARGE -0.4
+&END CHARGE
+&CHARGE
+ATOM H
+CHARGE 0.1
+&END CHARGE
+&CHARGE
+ATOM C
+CHARGE -0.1
+&END CHARGE
+     EI_SCALE14 1.0
+     VDW_SCALE14 1.0
+     SCALE_CUTOFF F
+&NONBONDED
+&GENPOT
+ATOMS H H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00380879917604 2.31204899506
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00932961451403 2.92956277419
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0228527950562 3.71200526729
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0107729109022 2.76596119741
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0263881347549 3.50470815112
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O O
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0304703934083 3.30898755256
+VARIABLES r
+&END GENPOT
+&END NONBONDED
+&NONBONDED14
+&GENPOT
+ATOMS H H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00380879917604 1.61843429654
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00932961451403 2.05069394193
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0228527950562 2.59840368711
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0107729109022 1.93617283818
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0263881347549 2.45329570578
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O O
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0304703934083 2.31629128679
+VARIABLES r
+&END GENPOT
+&END NONBONDED14
+   &END FORCEFIELD
+   &POISSON
+     PERIODIC XYZ
+     POISSON_SOLVER ANALYTIC
+     &EWALD
+       EWALD_TYPE NONE
+       ALPHA 0.3
+       GMAX 25
+       O_SPLINE 6
+
+     &END EWALD
+    &END POISSON
+    &PRINT
+      &NEIGHBOR_LISTS
+        FILENAME __STD_OUT__
+      &END NEIGHBOR_LISTS
+      &FF_INFO
+      &END FF_INFO
+      &EWALD_INFO
+      &END EWALD_INFO
+    &END PRINT
+  &END MM
+   &SUBSYS
+&KIND O
+  MM_RADIUS 2.1
+&END KIND
+&KIND H
+  MM_RADIUS 0.5
+&END KIND
+&KIND C
+  MM_RADIUS 1.5
+&END KIND
+     &CELL
+       ABC 8.0 8.0 8.0
+       PERIODIC XYZ
+     &END CELL
+     &COORD
+         C     -1.601187     1.908357     0.000095
+         C     -0.071160     1.693609    -0.000569
+         O      0.545930     2.985531     0.001638
+         H     -2.126633     0.949947     0.000481
+         H     -1.913125     2.468411     0.885351
+         H     -1.913931     2.468140    -0.885049
+         H      0.251446     1.147873    -0.889479
+         H      0.251769     1.144685     0.886258
+         H      1.501101     2.889364     0.001274
+     &END COORD
+     &TOPOLOGY
+       &GENERATE
+         CREATE_MOLECULES T
+       &END GENERATE
+       EXCLUDE_EI 1-1
+       EXCLUDE_VDW 1-1
+
+
+     &END TOPOLOGY
+   &END SUBSYS
+ &END FORCE_EVAL

tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-1__SR.inp

@@ -0,0 +1,216 @@
+# The expected energy for this input is -0.0582122512435.
+&GLOBAL
+  PRINT_LEVEL MEDIUM
+  PROJECT_NAME ethanol_both_rcut10.0_e1-1_v1-1__SR
+  RUN_TYPE energy
+&END GLOBAL
+&FORCE_EVAL
+  METHOD FIST
+  &MM
+   &FORCEFIELD
+     &SPLINE
+       EMAX_SPLINE 200.0
+       EMAX_ACCURACY 100.0
+       EPS_SPLINE 1.0E-8
+       RCUT_NB 10.0
+       R0_NB 0.8
+       #UNIQUE_SPLINE T
+     &END SPLINE
+     &BOND
+       ATOMS C H
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS C C
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS C O
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS O H
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BEND
+       ATOMS C O H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS O C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS C C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS C C O
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS H C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+&CHARGE
+ATOM O
+CHARGE -0.4
+&END CHARGE
+&CHARGE
+ATOM H
+CHARGE 0.1
+&END CHARGE
+&CHARGE
+ATOM C
+CHARGE -0.1
+&END CHARGE
+     EI_SCALE14 1.0
+     VDW_SCALE14 1.0
+     SCALE_CUTOFF T
+&NONBONDED
+&GENPOT
+ATOMS H H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00380879917604 2.31204899506
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00932961451403 2.92956277419
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0228527950562 3.71200526729
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0107729109022 2.76596119741
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0263881347549 3.50470815112
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O O
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0304703934083 3.30898755256
+VARIABLES r
+&END GENPOT
+&END NONBONDED
+&NONBONDED14
+&GENPOT
+ATOMS H H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00380879917604 1.61843429654
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00932961451403 2.05069394193
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0228527950562 2.59840368711
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0107729109022 1.93617283818
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0263881347549 2.45329570578
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O O
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0304703934083 2.31629128679
+VARIABLES r
+&END GENPOT
+&END NONBONDED14
+   &END FORCEFIELD
+   &POISSON
+     PERIODIC XYZ
+     POISSON_SOLVER ANALYTIC
+     &EWALD
+       EWALD_TYPE NONE
+       ALPHA 0.3
+       GMAX 25
+       O_SPLINE 6
+
+     &END EWALD
+    &END POISSON
+    &PRINT
+      &NEIGHBOR_LISTS
+        FILENAME __STD_OUT__
+      &END NEIGHBOR_LISTS
+      &FF_INFO
+      &END FF_INFO
+      &EWALD_INFO
+      &END EWALD_INFO
+    &END PRINT
+  &END MM
+   &SUBSYS
+
+     &CELL
+       ABC 8.0 8.0 8.0
+       PERIODIC XYZ
+     &END CELL
+     &COORD
+         C     -1.601187     1.908357     0.000095
+         C     -0.071160     1.693609    -0.000569
+         O      0.545930     2.985531     0.001638
+         H     -2.126633     0.949947     0.000481
+         H     -1.913125     2.468411     0.885351
+         H     -1.913931     2.468140    -0.885049
+         H      0.251446     1.147873    -0.889479
+         H      0.251769     1.144685     0.886258
+         H      1.501101     2.889364     0.001274
+     &END COORD
+     &TOPOLOGY
+       &GENERATE
+         CREATE_MOLECULES T
+       &END GENERATE
+       EXCLUDE_EI 1-1
+       EXCLUDE_VDW 1-1
+
+
+     &END TOPOLOGY
+   &END SUBSYS
+ &END FORCE_EVAL

tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-1___R.inp

@@ -0,0 +1,216 @@
+# The expected energy for this input is -0.0678242326043.
+&GLOBAL
+  PRINT_LEVEL MEDIUM
+  PROJECT_NAME ethanol_both_rcut10.0_e1-1_v1-1___R
+  RUN_TYPE energy
+&END GLOBAL
+&FORCE_EVAL
+  METHOD FIST
+  &MM
+   &FORCEFIELD
+     &SPLINE
+       EMAX_SPLINE 200.0
+       EMAX_ACCURACY 100.0
+       EPS_SPLINE 1.0E-8
+       RCUT_NB 10.0
+       R0_NB 0.8
+       #UNIQUE_SPLINE T
+     &END SPLINE
+     &BOND
+       ATOMS C H
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS C C
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS C O
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS O H
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BEND
+       ATOMS C O H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS O C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS C C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS C C O
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS H C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+&CHARGE
+ATOM O
+CHARGE -0.4
+&END CHARGE
+&CHARGE
+ATOM H
+CHARGE 0.1
+&END CHARGE
+&CHARGE
+ATOM C
+CHARGE -0.1
+&END CHARGE
+     EI_SCALE14 1.0
+     VDW_SCALE14 1.0
+     SCALE_CUTOFF F
+&NONBONDED
+&GENPOT
+ATOMS H H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00380879917604 2.31204899506
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00932961451403 2.92956277419
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0228527950562 3.71200526729
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0107729109022 2.76596119741
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0263881347549 3.50470815112
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O O
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0304703934083 3.30898755256
+VARIABLES r
+&END GENPOT
+&END NONBONDED
+&NONBONDED14
+&GENPOT
+ATOMS H H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00380879917604 1.61843429654
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00932961451403 2.05069394193
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0228527950562 2.59840368711
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0107729109022 1.93617283818
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0263881347549 2.45329570578
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O O
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0304703934083 2.31629128679
+VARIABLES r
+&END GENPOT
+&END NONBONDED14
+   &END FORCEFIELD
+   &POISSON
+     PERIODIC XYZ
+     POISSON_SOLVER ANALYTIC
+     &EWALD
+       EWALD_TYPE NONE
+       ALPHA 0.3
+       GMAX 25
+       O_SPLINE 6
+
+     &END EWALD
+    &END POISSON
+    &PRINT
+      &NEIGHBOR_LISTS
+        FILENAME __STD_OUT__
+      &END NEIGHBOR_LISTS
+      &FF_INFO
+      &END FF_INFO
+      &EWALD_INFO
+      &END EWALD_INFO
+    &END PRINT
+  &END MM
+   &SUBSYS
+
+     &CELL
+       ABC 8.0 8.0 8.0
+       PERIODIC XYZ
+     &END CELL
+     &COORD
+         C     -1.601187     1.908357     0.000095
+         C     -0.071160     1.693609    -0.000569
+         O      0.545930     2.985531     0.001638
+         H     -2.126633     0.949947     0.000481
+         H     -1.913125     2.468411     0.885351
+         H     -1.913931     2.468140    -0.885049
+         H      0.251446     1.147873    -0.889479
+         H      0.251769     1.144685     0.886258
+         H      1.501101     2.889364     0.001274
+     &END COORD
+     &TOPOLOGY
+       &GENERATE
+         CREATE_MOLECULES T
+       &END GENERATE
+       EXCLUDE_EI 1-1
+       EXCLUDE_VDW 1-1
+
+
+     &END TOPOLOGY
+   &END SUBSYS
+ &END FORCE_EVAL

tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-2_RSR.inp

@@ -0,0 +1,224 @@
+# The expected energy for this input is -0.0264850759446.
+&GLOBAL
+  PRINT_LEVEL MEDIUM
+  PROJECT_NAME ethanol_both_rcut10.0_e1-1_v1-2_RSR
+  RUN_TYPE energy
+&END GLOBAL
+&FORCE_EVAL
+  METHOD FIST
+  &MM
+   &FORCEFIELD
+     &SPLINE
+       EMAX_SPLINE 200.0
+       EMAX_ACCURACY 100.0
+       EPS_SPLINE 1.0E-8
+       RCUT_NB 10.0
+       R0_NB 0.8
+       #UNIQUE_SPLINE T
+     &END SPLINE
+     &BOND
+       ATOMS C H
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS C C
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS C O
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS O H
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BEND
+       ATOMS C O H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS O C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS C C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS C C O
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS H C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+&CHARGE
+ATOM O
+CHARGE -0.4
+&END CHARGE
+&CHARGE
+ATOM H
+CHARGE 0.1
+&END CHARGE
+&CHARGE
+ATOM C
+CHARGE -0.1
+&END CHARGE
+     EI_SCALE14 1.0
+     VDW_SCALE14 1.0
+     SCALE_CUTOFF T
+&NONBONDED
+&GENPOT
+ATOMS H H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00380879917604 2.31204899506
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00932961451403 2.92956277419
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0228527950562 3.71200526729
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0107729109022 2.76596119741
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0263881347549 3.50470815112
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O O
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0304703934083 3.30898755256
+VARIABLES r
+&END GENPOT
+&END NONBONDED
+&NONBONDED14
+&GENPOT
+ATOMS H H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00380879917604 1.61843429654
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00932961451403 2.05069394193
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0228527950562 2.59840368711
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0107729109022 1.93617283818
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0263881347549 2.45329570578
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O O
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0304703934083 2.31629128679
+VARIABLES r
+&END GENPOT
+&END NONBONDED14
+   &END FORCEFIELD
+   &POISSON
+     PERIODIC XYZ
+     POISSON_SOLVER ANALYTIC
+     &EWALD
+       EWALD_TYPE NONE
+       ALPHA 0.3
+       GMAX 25
+       O_SPLINE 6
+
+     &END EWALD
+    &END POISSON
+    &PRINT
+      &NEIGHBOR_LISTS
+        FILENAME __STD_OUT__
+      &END NEIGHBOR_LISTS
+      &FF_INFO
+      &END FF_INFO
+      &EWALD_INFO
+      &END EWALD_INFO
+    &END PRINT
+  &END MM
+   &SUBSYS
+&KIND O
+  MM_RADIUS 2.1
+&END KIND
+&KIND H
+  MM_RADIUS 0.5
+&END KIND
+&KIND C
+  MM_RADIUS 1.5
+&END KIND
+     &CELL
+       ABC 8.0 8.0 8.0
+       PERIODIC XYZ
+     &END CELL
+     &COORD
+         C     -1.601187     1.908357     0.000095
+         C     -0.071160     1.693609    -0.000569
+         O      0.545930     2.985531     0.001638
+         H     -2.126633     0.949947     0.000481
+         H     -1.913125     2.468411     0.885351
+         H     -1.913931     2.468140    -0.885049
+         H      0.251446     1.147873    -0.889479
+         H      0.251769     1.144685     0.886258
+         H      1.501101     2.889364     0.001274
+     &END COORD
+     &TOPOLOGY
+       &GENERATE
+         CREATE_MOLECULES T
+       &END GENERATE
+       EXCLUDE_EI 1-1
+       EXCLUDE_VDW 1-2
+
+
+     &END TOPOLOGY
+   &END SUBSYS
+ &END FORCE_EVAL

tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-2_R_R.inp

@@ -0,0 +1,224 @@
+# The expected energy for this input is -0.0360924921178.
+&GLOBAL
+  PRINT_LEVEL MEDIUM
+  PROJECT_NAME ethanol_both_rcut10.0_e1-1_v1-2_R_R
+  RUN_TYPE energy
+&END GLOBAL
+&FORCE_EVAL
+  METHOD FIST
+  &MM
+   &FORCEFIELD
+     &SPLINE
+       EMAX_SPLINE 200.0
+       EMAX_ACCURACY 100.0
+       EPS_SPLINE 1.0E-8
+       RCUT_NB 10.0
+       R0_NB 0.8
+       #UNIQUE_SPLINE T
+     &END SPLINE
+     &BOND
+       ATOMS C H
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS C C
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS C O
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS O H
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BEND
+       ATOMS C O H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS O C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS C C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS C C O
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS H C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+&CHARGE
+ATOM O
+CHARGE -0.4
+&END CHARGE
+&CHARGE
+ATOM H
+CHARGE 0.1
+&END CHARGE
+&CHARGE
+ATOM C
+CHARGE -0.1
+&END CHARGE
+     EI_SCALE14 1.0
+     VDW_SCALE14 1.0
+     SCALE_CUTOFF F
+&NONBONDED
+&GENPOT
+ATOMS H H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00380879917604 2.31204899506
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00932961451403 2.92956277419
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0228527950562 3.71200526729
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0107729109022 2.76596119741
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0263881347549 3.50470815112
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O O
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0304703934083 3.30898755256
+VARIABLES r
+&END GENPOT
+&END NONBONDED
+&NONBONDED14
+&GENPOT
+ATOMS H H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00380879917604 1.61843429654
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00932961451403 2.05069394193
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0228527950562 2.59840368711
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0107729109022 1.93617283818
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0263881347549 2.45329570578
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O O
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0304703934083 2.31629128679
+VARIABLES r
+&END GENPOT
+&END NONBONDED14
+   &END FORCEFIELD
+   &POISSON
+     PERIODIC XYZ
+     POISSON_SOLVER ANALYTIC
+     &EWALD
+       EWALD_TYPE NONE
+       ALPHA 0.3
+       GMAX 25
+       O_SPLINE 6
+
+     &END EWALD
+    &END POISSON
+    &PRINT
+      &NEIGHBOR_LISTS
+        FILENAME __STD_OUT__
+      &END NEIGHBOR_LISTS
+      &FF_INFO
+      &END FF_INFO
+      &EWALD_INFO
+      &END EWALD_INFO
+    &END PRINT
+  &END MM
+   &SUBSYS
+&KIND O
+  MM_RADIUS 2.1
+&END KIND
+&KIND H
+  MM_RADIUS 0.5
+&END KIND
+&KIND C
+  MM_RADIUS 1.5
+&END KIND
+     &CELL
+       ABC 8.0 8.0 8.0
+       PERIODIC XYZ
+     &END CELL
+     &COORD
+         C     -1.601187     1.908357     0.000095
+         C     -0.071160     1.693609    -0.000569
+         O      0.545930     2.985531     0.001638
+         H     -2.126633     0.949947     0.000481
+         H     -1.913125     2.468411     0.885351
+         H     -1.913931     2.468140    -0.885049
+         H      0.251446     1.147873    -0.889479
+         H      0.251769     1.144685     0.886258
+         H      1.501101     2.889364     0.001274
+     &END COORD
+     &TOPOLOGY
+       &GENERATE
+         CREATE_MOLECULES T
+       &END GENERATE
+       EXCLUDE_EI 1-1
+       EXCLUDE_VDW 1-2
+
+
+     &END TOPOLOGY
+   &END SUBSYS
+ &END FORCE_EVAL

tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-2__SR.inp

@@ -0,0 +1,216 @@
+# The expected energy for this input is -0.0429109548786.
+&GLOBAL
+  PRINT_LEVEL MEDIUM
+  PROJECT_NAME ethanol_both_rcut10.0_e1-1_v1-2__SR
+  RUN_TYPE energy
+&END GLOBAL
+&FORCE_EVAL
+  METHOD FIST
+  &MM
+   &FORCEFIELD
+     &SPLINE
+       EMAX_SPLINE 200.0
+       EMAX_ACCURACY 100.0
+       EPS_SPLINE 1.0E-8
+       RCUT_NB 10.0
+       R0_NB 0.8
+       #UNIQUE_SPLINE T
+     &END SPLINE
+     &BOND
+       ATOMS C H
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS C C
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS C O
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS O H
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BEND
+       ATOMS C O H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS O C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS C C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS C C O
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS H C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+&CHARGE
+ATOM O
+CHARGE -0.4
+&END CHARGE
+&CHARGE
+ATOM H
+CHARGE 0.1
+&END CHARGE
+&CHARGE
+ATOM C
+CHARGE -0.1
+&END CHARGE
+     EI_SCALE14 1.0
+     VDW_SCALE14 1.0
+     SCALE_CUTOFF T
+&NONBONDED
+&GENPOT
+ATOMS H H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00380879917604 2.31204899506
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00932961451403 2.92956277419
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0228527950562 3.71200526729
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0107729109022 2.76596119741
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0263881347549 3.50470815112
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O O
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0304703934083 3.30898755256
+VARIABLES r
+&END GENPOT
+&END NONBONDED
+&NONBONDED14
+&GENPOT
+ATOMS H H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00380879917604 1.61843429654
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00932961451403 2.05069394193
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0228527950562 2.59840368711
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0107729109022 1.93617283818
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0263881347549 2.45329570578
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O O
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0304703934083 2.31629128679
+VARIABLES r
+&END GENPOT
+&END NONBONDED14
+   &END FORCEFIELD
+   &POISSON
+     PERIODIC XYZ
+     POISSON_SOLVER ANALYTIC
+     &EWALD
+       EWALD_TYPE NONE
+       ALPHA 0.3
+       GMAX 25
+       O_SPLINE 6
+
+     &END EWALD
+    &END POISSON
+    &PRINT
+      &NEIGHBOR_LISTS
+        FILENAME __STD_OUT__
+      &END NEIGHBOR_LISTS
+      &FF_INFO
+      &END FF_INFO
+      &EWALD_INFO
+      &END EWALD_INFO
+    &END PRINT
+  &END MM
+   &SUBSYS
+
+     &CELL
+       ABC 8.0 8.0 8.0
+       PERIODIC XYZ
+     &END CELL
+     &COORD
+         C     -1.601187     1.908357     0.000095
+         C     -0.071160     1.693609    -0.000569
+         O      0.545930     2.985531     0.001638
+         H     -2.126633     0.949947     0.000481
+         H     -1.913125     2.468411     0.885351
+         H     -1.913931     2.468140    -0.885049
+         H      0.251446     1.147873    -0.889479
+         H      0.251769     1.144685     0.886258
+         H      1.501101     2.889364     0.001274
+     &END COORD
+     &TOPOLOGY
+       &GENERATE
+         CREATE_MOLECULES T
+       &END GENERATE
+       EXCLUDE_EI 1-1
+       EXCLUDE_VDW 1-2
+
+
+     &END TOPOLOGY
+   &END SUBSYS
+ &END FORCE_EVAL

tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-2___R.inp

@@ -0,0 +1,216 @@
+# The expected energy for this input is -0.0525183208151.
+&GLOBAL
+  PRINT_LEVEL MEDIUM
+  PROJECT_NAME ethanol_both_rcut10.0_e1-1_v1-2___R
+  RUN_TYPE energy
+&END GLOBAL
+&FORCE_EVAL
+  METHOD FIST
+  &MM
+   &FORCEFIELD
+     &SPLINE
+       EMAX_SPLINE 200.0
+       EMAX_ACCURACY 100.0
+       EPS_SPLINE 1.0E-8
+       RCUT_NB 10.0
+       R0_NB 0.8
+       #UNIQUE_SPLINE T
+     &END SPLINE
+     &BOND
+       ATOMS C H
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS C C
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS C O
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS O H
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BEND
+       ATOMS C O H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS O C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS C C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS C C O
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS H C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+&CHARGE
+ATOM O
+CHARGE -0.4
+&END CHARGE
+&CHARGE
+ATOM H
+CHARGE 0.1
+&END CHARGE
+&CHARGE
+ATOM C
+CHARGE -0.1
+&END CHARGE
+     EI_SCALE14 1.0
+     VDW_SCALE14 1.0
+     SCALE_CUTOFF F
+&NONBONDED
+&GENPOT
+ATOMS H H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00380879917604 2.31204899506
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00932961451403 2.92956277419
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0228527950562 3.71200526729
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0107729109022 2.76596119741
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0263881347549 3.50470815112
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O O
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0304703934083 3.30898755256
+VARIABLES r
+&END GENPOT
+&END NONBONDED
+&NONBONDED14
+&GENPOT
+ATOMS H H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00380879917604 1.61843429654
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00932961451403 2.05069394193
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0228527950562 2.59840368711
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0107729109022 1.93617283818
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0263881347549 2.45329570578
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O O
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0304703934083 2.31629128679
+VARIABLES r
+&END GENPOT
+&END NONBONDED14
+   &END FORCEFIELD
+   &POISSON
+     PERIODIC XYZ
+     POISSON_SOLVER ANALYTIC
+     &EWALD
+       EWALD_TYPE NONE
+       ALPHA 0.3
+       GMAX 25
+       O_SPLINE 6
+
+     &END EWALD
+    &END POISSON
+    &PRINT
+      &NEIGHBOR_LISTS
+        FILENAME __STD_OUT__
+      &END NEIGHBOR_LISTS
+      &FF_INFO
+      &END FF_INFO
+      &EWALD_INFO
+      &END EWALD_INFO
+    &END PRINT
+  &END MM
+   &SUBSYS
+
+     &CELL
+       ABC 8.0 8.0 8.0
+       PERIODIC XYZ
+     &END CELL
+     &COORD
+         C     -1.601187     1.908357     0.000095
+         C     -0.071160     1.693609    -0.000569
+         O      0.545930     2.985531     0.001638
+         H     -2.126633     0.949947     0.000481
+         H     -1.913125     2.468411     0.885351
+         H     -1.913931     2.468140    -0.885049
+         H      0.251446     1.147873    -0.889479
+         H      0.251769     1.144685     0.886258
+         H      1.501101     2.889364     0.001274
+     &END COORD
+     &TOPOLOGY
+       &GENERATE
+         CREATE_MOLECULES T
+       &END GENERATE
+       EXCLUDE_EI 1-1
+       EXCLUDE_VDW 1-2
+
+
+     &END TOPOLOGY
+   &END SUBSYS
+ &END FORCE_EVAL

tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-3_RSR.inp

@@ -0,0 +1,224 @@
+# The expected energy for this input is -0.0238397571191.
+&GLOBAL
+  PRINT_LEVEL MEDIUM
+  PROJECT_NAME ethanol_both_rcut10.0_e1-1_v1-3_RSR
+  RUN_TYPE energy
+&END GLOBAL
+&FORCE_EVAL
+  METHOD FIST
+  &MM
+   &FORCEFIELD
+     &SPLINE
+       EMAX_SPLINE 200.0
+       EMAX_ACCURACY 100.0
+       EPS_SPLINE 1.0E-8
+       RCUT_NB 10.0
+       R0_NB 0.8
+       #UNIQUE_SPLINE T
+     &END SPLINE
+     &BOND
+       ATOMS C H
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS C C
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS C O
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS O H
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BEND
+       ATOMS C O H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS O C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS C C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS C C O
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS H C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+&CHARGE
+ATOM O
+CHARGE -0.4
+&END CHARGE
+&CHARGE
+ATOM H
+CHARGE 0.1
+&END CHARGE
+&CHARGE
+ATOM C
+CHARGE -0.1
+&END CHARGE
+     EI_SCALE14 1.0
+     VDW_SCALE14 1.0
+     SCALE_CUTOFF T
+&NONBONDED
+&GENPOT
+ATOMS H H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00380879917604 2.31204899506
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00932961451403 2.92956277419
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0228527950562 3.71200526729
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0107729109022 2.76596119741
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0263881347549 3.50470815112
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O O
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0304703934083 3.30898755256
+VARIABLES r
+&END GENPOT
+&END NONBONDED
+&NONBONDED14
+&GENPOT
+ATOMS H H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00380879917604 1.61843429654
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00932961451403 2.05069394193
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0228527950562 2.59840368711
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0107729109022 1.93617283818
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0263881347549 2.45329570578
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O O
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0304703934083 2.31629128679
+VARIABLES r
+&END GENPOT
+&END NONBONDED14
+   &END FORCEFIELD
+   &POISSON
+     PERIODIC XYZ
+     POISSON_SOLVER ANALYTIC
+     &EWALD
+       EWALD_TYPE NONE
+       ALPHA 0.3
+       GMAX 25
+       O_SPLINE 6
+
+     &END EWALD
+    &END POISSON
+    &PRINT
+      &NEIGHBOR_LISTS
+        FILENAME __STD_OUT__
+      &END NEIGHBOR_LISTS
+      &FF_INFO
+      &END FF_INFO
+      &EWALD_INFO
+      &END EWALD_INFO
+    &END PRINT
+  &END MM
+   &SUBSYS
+&KIND O
+  MM_RADIUS 2.1
+&END KIND
+&KIND H
+  MM_RADIUS 0.5
+&END KIND
+&KIND C
+  MM_RADIUS 1.5
+&END KIND
+     &CELL
+       ABC 8.0 8.0 8.0
+       PERIODIC XYZ
+     &END CELL
+     &COORD
+         C     -1.601187     1.908357     0.000095
+         C     -0.071160     1.693609    -0.000569
+         O      0.545930     2.985531     0.001638
+         H     -2.126633     0.949947     0.000481
+         H     -1.913125     2.468411     0.885351
+         H     -1.913931     2.468140    -0.885049
+         H      0.251446     1.147873    -0.889479
+         H      0.251769     1.144685     0.886258
+         H      1.501101     2.889364     0.001274
+     &END COORD
+     &TOPOLOGY
+       &GENERATE
+         CREATE_MOLECULES T
+       &END GENERATE
+       EXCLUDE_EI 1-1
+       EXCLUDE_VDW 1-3
+
+
+     &END TOPOLOGY
+   &END SUBSYS
+ &END FORCE_EVAL

tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-3_R_R.inp

@@ -0,0 +1,224 @@
+# The expected energy for this input is -0.0334438410292.
+&GLOBAL
+  PRINT_LEVEL MEDIUM
+  PROJECT_NAME ethanol_both_rcut10.0_e1-1_v1-3_R_R
+  RUN_TYPE energy
+&END GLOBAL
+&FORCE_EVAL
+  METHOD FIST
+  &MM
+   &FORCEFIELD
+     &SPLINE
+       EMAX_SPLINE 200.0
+       EMAX_ACCURACY 100.0
+       EPS_SPLINE 1.0E-8
+       RCUT_NB 10.0
+       R0_NB 0.8
+       #UNIQUE_SPLINE T
+     &END SPLINE
+     &BOND
+       ATOMS C H
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS C C
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS C O
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS O H
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BEND
+       ATOMS C O H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS O C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS C C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS C C O
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS H C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+&CHARGE
+ATOM O
+CHARGE -0.4
+&END CHARGE
+&CHARGE
+ATOM H
+CHARGE 0.1
+&END CHARGE
+&CHARGE
+ATOM C
+CHARGE -0.1
+&END CHARGE
+     EI_SCALE14 1.0
+     VDW_SCALE14 1.0
+     SCALE_CUTOFF F
+&NONBONDED
+&GENPOT
+ATOMS H H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00380879917604 2.31204899506
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00932961451403 2.92956277419
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0228527950562 3.71200526729
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0107729109022 2.76596119741
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0263881347549 3.50470815112
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O O
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0304703934083 3.30898755256
+VARIABLES r
+&END GENPOT
+&END NONBONDED
+&NONBONDED14
+&GENPOT
+ATOMS H H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00380879917604 1.61843429654
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00932961451403 2.05069394193
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0228527950562 2.59840368711
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0107729109022 1.93617283818
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0263881347549 2.45329570578
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O O
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0304703934083 2.31629128679
+VARIABLES r
+&END GENPOT
+&END NONBONDED14
+   &END FORCEFIELD
+   &POISSON
+     PERIODIC XYZ
+     POISSON_SOLVER ANALYTIC
+     &EWALD
+       EWALD_TYPE NONE
+       ALPHA 0.3
+       GMAX 25
+       O_SPLINE 6
+
+     &END EWALD
+    &END POISSON
+    &PRINT
+      &NEIGHBOR_LISTS
+        FILENAME __STD_OUT__
+      &END NEIGHBOR_LISTS
+      &FF_INFO
+      &END FF_INFO
+      &EWALD_INFO
+      &END EWALD_INFO
+    &END PRINT
+  &END MM
+   &SUBSYS
+&KIND O
+  MM_RADIUS 2.1
+&END KIND
+&KIND H
+  MM_RADIUS 0.5
+&END KIND
+&KIND C
+  MM_RADIUS 1.5
+&END KIND
+     &CELL
+       ABC 8.0 8.0 8.0
+       PERIODIC XYZ
+     &END CELL
+     &COORD
+         C     -1.601187     1.908357     0.000095
+         C     -0.071160     1.693609    -0.000569
+         O      0.545930     2.985531     0.001638
+         H     -2.126633     0.949947     0.000481
+         H     -1.913125     2.468411     0.885351
+         H     -1.913931     2.468140    -0.885049
+         H      0.251446     1.147873    -0.889479
+         H      0.251769     1.144685     0.886258
+         H      1.501101     2.889364     0.001274
+     &END COORD
+     &TOPOLOGY
+       &GENERATE
+         CREATE_MOLECULES T
+       &END GENERATE
+       EXCLUDE_EI 1-1
+       EXCLUDE_VDW 1-3
+
+
+     &END TOPOLOGY
+   &END SUBSYS
+ &END FORCE_EVAL

tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-3__SR.inp

@@ -0,0 +1,216 @@
+# The expected energy for this input is -0.0402656360531.
+&GLOBAL
+  PRINT_LEVEL MEDIUM
+  PROJECT_NAME ethanol_both_rcut10.0_e1-1_v1-3__SR
+  RUN_TYPE energy
+&END GLOBAL
+&FORCE_EVAL
+  METHOD FIST
+  &MM
+   &FORCEFIELD
+     &SPLINE
+       EMAX_SPLINE 200.0
+       EMAX_ACCURACY 100.0
+       EPS_SPLINE 1.0E-8
+       RCUT_NB 10.0
+       R0_NB 0.8
+       #UNIQUE_SPLINE T
+     &END SPLINE
+     &BOND
+       ATOMS C H
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS C C
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS C O
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS O H
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BEND
+       ATOMS C O H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS O C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS C C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS C C O
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS H C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+&CHARGE
+ATOM O
+CHARGE -0.4
+&END CHARGE
+&CHARGE
+ATOM H
+CHARGE 0.1
+&END CHARGE
+&CHARGE
+ATOM C
+CHARGE -0.1
+&END CHARGE
+     EI_SCALE14 1.0
+     VDW_SCALE14 1.0
+     SCALE_CUTOFF T
+&NONBONDED
+&GENPOT
+ATOMS H H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00380879917604 2.31204899506
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00932961451403 2.92956277419
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0228527950562 3.71200526729
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0107729109022 2.76596119741
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0263881347549 3.50470815112
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O O
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0304703934083 3.30898755256
+VARIABLES r
+&END GENPOT
+&END NONBONDED
+&NONBONDED14
+&GENPOT
+ATOMS H H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00380879917604 1.61843429654
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00932961451403 2.05069394193
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0228527950562 2.59840368711
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0107729109022 1.93617283818
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0263881347549 2.45329570578
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O O
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0304703934083 2.31629128679
+VARIABLES r
+&END GENPOT
+&END NONBONDED14
+   &END FORCEFIELD
+   &POISSON
+     PERIODIC XYZ
+     POISSON_SOLVER ANALYTIC
+     &EWALD
+       EWALD_TYPE NONE
+       ALPHA 0.3
+       GMAX 25
+       O_SPLINE 6
+
+     &END EWALD
+    &END POISSON
+    &PRINT
+      &NEIGHBOR_LISTS
+        FILENAME __STD_OUT__
+      &END NEIGHBOR_LISTS
+      &FF_INFO
+      &END FF_INFO
+      &EWALD_INFO
+      &END EWALD_INFO
+    &END PRINT
+  &END MM
+   &SUBSYS
+
+     &CELL
+       ABC 8.0 8.0 8.0
+       PERIODIC XYZ
+     &END CELL
+     &COORD
+         C     -1.601187     1.908357     0.000095
+         C     -0.071160     1.693609    -0.000569
+         O      0.545930     2.985531     0.001638
+         H     -2.126633     0.949947     0.000481
+         H     -1.913125     2.468411     0.885351
+         H     -1.913931     2.468140    -0.885049
+         H      0.251446     1.147873    -0.889479
+         H      0.251769     1.144685     0.886258
+         H      1.501101     2.889364     0.001274
+     &END COORD
+     &TOPOLOGY
+       &GENERATE
+         CREATE_MOLECULES T
+       &END GENERATE
+       EXCLUDE_EI 1-1
+       EXCLUDE_VDW 1-3
+
+
+     &END TOPOLOGY
+   &END SUBSYS
+ &END FORCE_EVAL

tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-3___R.inp

@@ -0,0 +1,216 @@
+# The expected energy for this input is -0.0498696697266.
+&GLOBAL
+  PRINT_LEVEL MEDIUM
+  PROJECT_NAME ethanol_both_rcut10.0_e1-1_v1-3___R
+  RUN_TYPE energy
+&END GLOBAL
+&FORCE_EVAL
+  METHOD FIST
+  &MM
+   &FORCEFIELD
+     &SPLINE
+       EMAX_SPLINE 200.0
+       EMAX_ACCURACY 100.0
+       EPS_SPLINE 1.0E-8
+       RCUT_NB 10.0
+       R0_NB 0.8
+       #UNIQUE_SPLINE T
+     &END SPLINE
+     &BOND
+       ATOMS C H
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS C C
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS C O
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS O H
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BEND
+       ATOMS C O H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS O C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS C C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS C C O
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS H C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+&CHARGE
+ATOM O
+CHARGE -0.4
+&END CHARGE
+&CHARGE
+ATOM H
+CHARGE 0.1
+&END CHARGE
+&CHARGE
+ATOM C
+CHARGE -0.1
+&END CHARGE
+     EI_SCALE14 1.0
+     VDW_SCALE14 1.0
+     SCALE_CUTOFF F
+&NONBONDED
+&GENPOT
+ATOMS H H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00380879917604 2.31204899506
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00932961451403 2.92956277419
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0228527950562 3.71200526729
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0107729109022 2.76596119741
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0263881347549 3.50470815112
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O O
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0304703934083 3.30898755256
+VARIABLES r
+&END GENPOT
+&END NONBONDED
+&NONBONDED14
+&GENPOT
+ATOMS H H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00380879917604 1.61843429654
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00932961451403 2.05069394193
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0228527950562 2.59840368711
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0107729109022 1.93617283818
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0263881347549 2.45329570578
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O O
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0304703934083 2.31629128679
+VARIABLES r
+&END GENPOT
+&END NONBONDED14
+   &END FORCEFIELD
+   &POISSON
+     PERIODIC XYZ
+     POISSON_SOLVER ANALYTIC
+     &EWALD
+       EWALD_TYPE NONE
+       ALPHA 0.3
+       GMAX 25
+       O_SPLINE 6
+
+     &END EWALD
+    &END POISSON
+    &PRINT
+      &NEIGHBOR_LISTS
+        FILENAME __STD_OUT__
+      &END NEIGHBOR_LISTS
+      &FF_INFO
+      &END FF_INFO
+      &EWALD_INFO
+      &END EWALD_INFO
+    &END PRINT
+  &END MM
+   &SUBSYS
+
+     &CELL
+       ABC 8.0 8.0 8.0
+       PERIODIC XYZ
+     &END CELL
+     &COORD
+         C     -1.601187     1.908357     0.000095
+         C     -0.071160     1.693609    -0.000569
+         O      0.545930     2.985531     0.001638
+         H     -2.126633     0.949947     0.000481
+         H     -1.913125     2.468411     0.885351
+         H     -1.913931     2.468140    -0.885049
+         H      0.251446     1.147873    -0.889479
+         H      0.251769     1.144685     0.886258
+         H      1.501101     2.889364     0.001274
+     &END COORD
+     &TOPOLOGY
+       &GENERATE
+         CREATE_MOLECULES T
+       &END GENERATE
+       EXCLUDE_EI 1-1
+       EXCLUDE_VDW 1-3
+
+
+     &END TOPOLOGY
+   &END SUBSYS
+ &END FORCE_EVAL

tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-4_RSR.inp

@@ -0,0 +1,224 @@
+# The expected energy for this input is -0.0237537667215.
+&GLOBAL
+  PRINT_LEVEL MEDIUM
+  PROJECT_NAME ethanol_both_rcut10.0_e1-1_v1-4_RSR
+  RUN_TYPE energy
+&END GLOBAL
+&FORCE_EVAL
+  METHOD FIST
+  &MM
+   &FORCEFIELD
+     &SPLINE
+       EMAX_SPLINE 200.0
+       EMAX_ACCURACY 100.0
+       EPS_SPLINE 1.0E-8
+       RCUT_NB 10.0
+       R0_NB 0.8
+       #UNIQUE_SPLINE T
+     &END SPLINE
+     &BOND
+       ATOMS C H
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS C C
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS C O
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS O H
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BEND
+       ATOMS C O H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS O C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS C C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS C C O
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS H C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+&CHARGE
+ATOM O
+CHARGE -0.4
+&END CHARGE
+&CHARGE
+ATOM H
+CHARGE 0.1
+&END CHARGE
+&CHARGE
+ATOM C
+CHARGE -0.1
+&END CHARGE
+     EI_SCALE14 1.0
+     VDW_SCALE14 1.0
+     SCALE_CUTOFF T
+&NONBONDED
+&GENPOT
+ATOMS H H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00380879917604 2.31204899506
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00932961451403 2.92956277419
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0228527950562 3.71200526729
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0107729109022 2.76596119741
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0263881347549 3.50470815112
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O O
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0304703934083 3.30898755256
+VARIABLES r
+&END GENPOT
+&END NONBONDED
+&NONBONDED14
+&GENPOT
+ATOMS H H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00380879917604 1.61843429654
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00932961451403 2.05069394193
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0228527950562 2.59840368711
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0107729109022 1.93617283818
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0263881347549 2.45329570578
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O O
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0304703934083 2.31629128679
+VARIABLES r
+&END GENPOT
+&END NONBONDED14
+   &END FORCEFIELD
+   &POISSON
+     PERIODIC XYZ
+     POISSON_SOLVER ANALYTIC
+     &EWALD
+       EWALD_TYPE NONE
+       ALPHA 0.3
+       GMAX 25
+       O_SPLINE 6
+
+     &END EWALD
+    &END POISSON
+    &PRINT
+      &NEIGHBOR_LISTS
+        FILENAME __STD_OUT__
+      &END NEIGHBOR_LISTS
+      &FF_INFO
+      &END FF_INFO
+      &EWALD_INFO
+      &END EWALD_INFO
+    &END PRINT
+  &END MM
+   &SUBSYS
+&KIND O
+  MM_RADIUS 2.1
+&END KIND
+&KIND H
+  MM_RADIUS 0.5
+&END KIND
+&KIND C
+  MM_RADIUS 1.5
+&END KIND
+     &CELL
+       ABC 8.0 8.0 8.0
+       PERIODIC XYZ
+     &END CELL
+     &COORD
+         C     -1.601187     1.908357     0.000095
+         C     -0.071160     1.693609    -0.000569
+         O      0.545930     2.985531     0.001638
+         H     -2.126633     0.949947     0.000481
+         H     -1.913125     2.468411     0.885351
+         H     -1.913931     2.468140    -0.885049
+         H      0.251446     1.147873    -0.889479
+         H      0.251769     1.144685     0.886258
+         H      1.501101     2.889364     0.001274
+     &END COORD
+     &TOPOLOGY
+       &GENERATE
+         CREATE_MOLECULES T
+       &END GENERATE
+       EXCLUDE_EI 1-1
+       EXCLUDE_VDW 1-4
+
+
+     &END TOPOLOGY
+   &END SUBSYS
+ &END FORCE_EVAL

tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-4_R_R.inp

@@ -0,0 +1,224 @@
+# The expected energy for this input is -0.0333577051161.
+&GLOBAL
+  PRINT_LEVEL MEDIUM
+  PROJECT_NAME ethanol_both_rcut10.0_e1-1_v1-4_R_R
+  RUN_TYPE energy
+&END GLOBAL
+&FORCE_EVAL
+  METHOD FIST
+  &MM
+   &FORCEFIELD
+     &SPLINE
+       EMAX_SPLINE 200.0
+       EMAX_ACCURACY 100.0
+       EPS_SPLINE 1.0E-8
+       RCUT_NB 10.0
+       R0_NB 0.8
+       #UNIQUE_SPLINE T
+     &END SPLINE
+     &BOND
+       ATOMS C H
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS C C
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS C O
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS O H
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BEND
+       ATOMS C O H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS O C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS C C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS C C O
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS H C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+&CHARGE
+ATOM O
+CHARGE -0.4
+&END CHARGE
+&CHARGE
+ATOM H
+CHARGE 0.1
+&END CHARGE
+&CHARGE
+ATOM C
+CHARGE -0.1
+&END CHARGE
+     EI_SCALE14 1.0
+     VDW_SCALE14 1.0
+     SCALE_CUTOFF F
+&NONBONDED
+&GENPOT
+ATOMS H H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00380879917604 2.31204899506
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00932961451403 2.92956277419
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0228527950562 3.71200526729
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0107729109022 2.76596119741
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0263881347549 3.50470815112
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O O
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0304703934083 3.30898755256
+VARIABLES r
+&END GENPOT
+&END NONBONDED
+&NONBONDED14
+&GENPOT
+ATOMS H H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00380879917604 1.61843429654
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00932961451403 2.05069394193
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0228527950562 2.59840368711
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0107729109022 1.93617283818
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0263881347549 2.45329570578
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O O
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0304703934083 2.31629128679
+VARIABLES r
+&END GENPOT
+&END NONBONDED14
+   &END FORCEFIELD
+   &POISSON
+     PERIODIC XYZ
+     POISSON_SOLVER ANALYTIC
+     &EWALD
+       EWALD_TYPE NONE
+       ALPHA 0.3
+       GMAX 25
+       O_SPLINE 6
+
+     &END EWALD
+    &END POISSON
+    &PRINT
+      &NEIGHBOR_LISTS
+        FILENAME __STD_OUT__
+      &END NEIGHBOR_LISTS
+      &FF_INFO
+      &END FF_INFO
+      &EWALD_INFO
+      &END EWALD_INFO
+    &END PRINT
+  &END MM
+   &SUBSYS
+&KIND O
+  MM_RADIUS 2.1
+&END KIND
+&KIND H
+  MM_RADIUS 0.5
+&END KIND
+&KIND C
+  MM_RADIUS 1.5
+&END KIND
+     &CELL
+       ABC 8.0 8.0 8.0
+       PERIODIC XYZ
+     &END CELL
+     &COORD
+         C     -1.601187     1.908357     0.000095
+         C     -0.071160     1.693609    -0.000569
+         O      0.545930     2.985531     0.001638
+         H     -2.126633     0.949947     0.000481
+         H     -1.913125     2.468411     0.885351
+         H     -1.913931     2.468140    -0.885049
+         H      0.251446     1.147873    -0.889479
+         H      0.251769     1.144685     0.886258
+         H      1.501101     2.889364     0.001274
+     &END COORD
+     &TOPOLOGY
+       &GENERATE
+         CREATE_MOLECULES T
+       &END GENERATE
+       EXCLUDE_EI 1-1
+       EXCLUDE_VDW 1-4
+
+
+     &END TOPOLOGY
+   &END SUBSYS
+ &END FORCE_EVAL

tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-4__SR.inp

@@ -0,0 +1,216 @@
+# The expected energy for this input is -0.0401796456555.
+&GLOBAL
+  PRINT_LEVEL MEDIUM
+  PROJECT_NAME ethanol_both_rcut10.0_e1-1_v1-4__SR
+  RUN_TYPE energy
+&END GLOBAL
+&FORCE_EVAL
+  METHOD FIST
+  &MM
+   &FORCEFIELD
+     &SPLINE
+       EMAX_SPLINE 200.0
+       EMAX_ACCURACY 100.0
+       EPS_SPLINE 1.0E-8
+       RCUT_NB 10.0
+       R0_NB 0.8
+       #UNIQUE_SPLINE T
+     &END SPLINE
+     &BOND
+       ATOMS C H
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS C C
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS C O
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS O H
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BEND
+       ATOMS C O H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS O C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS C C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS C C O
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS H C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+&CHARGE
+ATOM O
+CHARGE -0.4
+&END CHARGE
+&CHARGE
+ATOM H
+CHARGE 0.1
+&END CHARGE
+&CHARGE
+ATOM C
+CHARGE -0.1
+&END CHARGE
+     EI_SCALE14 1.0
+     VDW_SCALE14 1.0
+     SCALE_CUTOFF T
+&NONBONDED
+&GENPOT
+ATOMS H H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00380879917604 2.31204899506
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00932961451403 2.92956277419
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0228527950562 3.71200526729
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0107729109022 2.76596119741
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0263881347549 3.50470815112
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O O
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0304703934083 3.30898755256
+VARIABLES r
+&END GENPOT
+&END NONBONDED
+&NONBONDED14
+&GENPOT
+ATOMS H H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00380879917604 1.61843429654
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00932961451403 2.05069394193
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0228527950562 2.59840368711
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0107729109022 1.93617283818
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0263881347549 2.45329570578
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O O
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0304703934083 2.31629128679
+VARIABLES r
+&END GENPOT
+&END NONBONDED14
+   &END FORCEFIELD
+   &POISSON
+     PERIODIC XYZ
+     POISSON_SOLVER ANALYTIC
+     &EWALD
+       EWALD_TYPE NONE
+       ALPHA 0.3
+       GMAX 25
+       O_SPLINE 6
+
+     &END EWALD
+    &END POISSON
+    &PRINT
+      &NEIGHBOR_LISTS
+        FILENAME __STD_OUT__
+      &END NEIGHBOR_LISTS
+      &FF_INFO
+      &END FF_INFO
+      &EWALD_INFO
+      &END EWALD_INFO
+    &END PRINT
+  &END MM
+   &SUBSYS
+
+     &CELL
+       ABC 8.0 8.0 8.0
+       PERIODIC XYZ
+     &END CELL
+     &COORD
+         C     -1.601187     1.908357     0.000095
+         C     -0.071160     1.693609    -0.000569
+         O      0.545930     2.985531     0.001638
+         H     -2.126633     0.949947     0.000481
+         H     -1.913125     2.468411     0.885351
+         H     -1.913931     2.468140    -0.885049
+         H      0.251446     1.147873    -0.889479
+         H      0.251769     1.144685     0.886258
+         H      1.501101     2.889364     0.001274
+     &END COORD
+     &TOPOLOGY
+       &GENERATE
+         CREATE_MOLECULES T
+       &END GENERATE
+       EXCLUDE_EI 1-1
+       EXCLUDE_VDW 1-4
+
+
+     &END TOPOLOGY
+   &END SUBSYS
+ &END FORCE_EVAL

tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-1_v1-4___R.inp

@@ -0,0 +1,216 @@
+# The expected energy for this input is -0.0497835338134.
+&GLOBAL
+  PRINT_LEVEL MEDIUM
+  PROJECT_NAME ethanol_both_rcut10.0_e1-1_v1-4___R
+  RUN_TYPE energy
+&END GLOBAL
+&FORCE_EVAL
+  METHOD FIST
+  &MM
+   &FORCEFIELD
+     &SPLINE
+       EMAX_SPLINE 200.0
+       EMAX_ACCURACY 100.0
+       EPS_SPLINE 1.0E-8
+       RCUT_NB 10.0
+       R0_NB 0.8
+       #UNIQUE_SPLINE T
+     &END SPLINE
+     &BOND
+       ATOMS C H
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS C C
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS C O
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS O H
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BEND
+       ATOMS C O H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS O C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS C C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS C C O
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS H C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+&CHARGE
+ATOM O
+CHARGE -0.4
+&END CHARGE
+&CHARGE
+ATOM H
+CHARGE 0.1
+&END CHARGE
+&CHARGE
+ATOM C
+CHARGE -0.1
+&END CHARGE
+     EI_SCALE14 1.0
+     VDW_SCALE14 1.0
+     SCALE_CUTOFF F
+&NONBONDED
+&GENPOT
+ATOMS H H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00380879917604 2.31204899506
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00932961451403 2.92956277419
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0228527950562 3.71200526729
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0107729109022 2.76596119741
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0263881347549 3.50470815112
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O O
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0304703934083 3.30898755256
+VARIABLES r
+&END GENPOT
+&END NONBONDED
+&NONBONDED14
+&GENPOT
+ATOMS H H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00380879917604 1.61843429654
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00932961451403 2.05069394193
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0228527950562 2.59840368711
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0107729109022 1.93617283818
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0263881347549 2.45329570578
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O O
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0304703934083 2.31629128679
+VARIABLES r
+&END GENPOT
+&END NONBONDED14
+   &END FORCEFIELD
+   &POISSON
+     PERIODIC XYZ
+     POISSON_SOLVER ANALYTIC
+     &EWALD
+       EWALD_TYPE NONE
+       ALPHA 0.3
+       GMAX 25
+       O_SPLINE 6
+
+     &END EWALD
+    &END POISSON
+    &PRINT
+      &NEIGHBOR_LISTS
+        FILENAME __STD_OUT__
+      &END NEIGHBOR_LISTS
+      &FF_INFO
+      &END FF_INFO
+      &EWALD_INFO
+      &END EWALD_INFO
+    &END PRINT
+  &END MM
+   &SUBSYS
+
+     &CELL
+       ABC 8.0 8.0 8.0
+       PERIODIC XYZ
+     &END CELL
+     &COORD
+         C     -1.601187     1.908357     0.000095
+         C     -0.071160     1.693609    -0.000569
+         O      0.545930     2.985531     0.001638
+         H     -2.126633     0.949947     0.000481
+         H     -1.913125     2.468411     0.885351
+         H     -1.913931     2.468140    -0.885049
+         H      0.251446     1.147873    -0.889479
+         H      0.251769     1.144685     0.886258
+         H      1.501101     2.889364     0.001274
+     &END COORD
+     &TOPOLOGY
+       &GENERATE
+         CREATE_MOLECULES T
+       &END GENERATE
+       EXCLUDE_EI 1-1
+       EXCLUDE_VDW 1-4
+
+
+     &END TOPOLOGY
+   &END SUBSYS
+ &END FORCE_EVAL

tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-1_RSR.inp

@@ -0,0 +1,224 @@
+# The expected energy for this input is -0.028038289108.
+&GLOBAL
+  PRINT_LEVEL MEDIUM
+  PROJECT_NAME ethanol_both_rcut10.0_e1-2_v1-1_RSR
+  RUN_TYPE energy
+&END GLOBAL
+&FORCE_EVAL
+  METHOD FIST
+  &MM
+   &FORCEFIELD
+     &SPLINE
+       EMAX_SPLINE 200.0
+       EMAX_ACCURACY 100.0
+       EPS_SPLINE 1.0E-8
+       RCUT_NB 10.0
+       R0_NB 0.8
+       #UNIQUE_SPLINE T
+     &END SPLINE
+     &BOND
+       ATOMS C H
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS C C
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS C O
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS O H
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BEND
+       ATOMS C O H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS O C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS C C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS C C O
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS H C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+&CHARGE
+ATOM O
+CHARGE -0.4
+&END CHARGE
+&CHARGE
+ATOM H
+CHARGE 0.1
+&END CHARGE
+&CHARGE
+ATOM C
+CHARGE -0.1
+&END CHARGE
+     EI_SCALE14 1.0
+     VDW_SCALE14 1.0
+     SCALE_CUTOFF T
+&NONBONDED
+&GENPOT
+ATOMS H H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00380879917604 2.31204899506
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00932961451403 2.92956277419
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0228527950562 3.71200526729
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0107729109022 2.76596119741
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0263881347549 3.50470815112
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O O
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0304703934083 3.30898755256
+VARIABLES r
+&END GENPOT
+&END NONBONDED
+&NONBONDED14
+&GENPOT
+ATOMS H H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00380879917604 1.61843429654
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00932961451403 2.05069394193
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0228527950562 2.59840368711
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0107729109022 1.93617283818
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0263881347549 2.45329570578
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O O
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0304703934083 2.31629128679
+VARIABLES r
+&END GENPOT
+&END NONBONDED14
+   &END FORCEFIELD
+   &POISSON
+     PERIODIC XYZ
+     POISSON_SOLVER ANALYTIC
+     &EWALD
+       EWALD_TYPE NONE
+       ALPHA 0.3
+       GMAX 25
+       O_SPLINE 6
+
+     &END EWALD
+    &END POISSON
+    &PRINT
+      &NEIGHBOR_LISTS
+        FILENAME __STD_OUT__
+      &END NEIGHBOR_LISTS
+      &FF_INFO
+      &END FF_INFO
+      &EWALD_INFO
+      &END EWALD_INFO
+    &END PRINT
+  &END MM
+   &SUBSYS
+&KIND O
+  MM_RADIUS 2.1
+&END KIND
+&KIND H
+  MM_RADIUS 0.5
+&END KIND
+&KIND C
+  MM_RADIUS 1.5
+&END KIND
+     &CELL
+       ABC 8.0 8.0 8.0
+       PERIODIC XYZ
+     &END CELL
+     &COORD
+         C     -1.601187     1.908357     0.000095
+         C     -0.071160     1.693609    -0.000569
+         O      0.545930     2.985531     0.001638
+         H     -2.126633     0.949947     0.000481
+         H     -1.913125     2.468411     0.885351
+         H     -1.913931     2.468140    -0.885049
+         H      0.251446     1.147873    -0.889479
+         H      0.251769     1.144685     0.886258
+         H      1.501101     2.889364     0.001274
+     &END COORD
+     &TOPOLOGY
+       &GENERATE
+         CREATE_MOLECULES T
+       &END GENERATE
+       EXCLUDE_EI 1-2
+       EXCLUDE_VDW 1-1
+
+
+     &END TOPOLOGY
+   &END SUBSYS
+ &END FORCE_EVAL

tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-1_R_R.inp

@@ -0,0 +1,224 @@
+# The expected energy for this input is -0.0355336117824.
+&GLOBAL
+  PRINT_LEVEL MEDIUM
+  PROJECT_NAME ethanol_both_rcut10.0_e1-2_v1-1_R_R
+  RUN_TYPE energy
+&END GLOBAL
+&FORCE_EVAL
+  METHOD FIST
+  &MM
+   &FORCEFIELD
+     &SPLINE
+       EMAX_SPLINE 200.0
+       EMAX_ACCURACY 100.0
+       EPS_SPLINE 1.0E-8
+       RCUT_NB 10.0
+       R0_NB 0.8
+       #UNIQUE_SPLINE T
+     &END SPLINE
+     &BOND
+       ATOMS C H
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS C C
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS C O
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS O H
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BEND
+       ATOMS C O H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS O C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS C C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS C C O
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS H C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+&CHARGE
+ATOM O
+CHARGE -0.4
+&END CHARGE
+&CHARGE
+ATOM H
+CHARGE 0.1
+&END CHARGE
+&CHARGE
+ATOM C
+CHARGE -0.1
+&END CHARGE
+     EI_SCALE14 1.0
+     VDW_SCALE14 1.0
+     SCALE_CUTOFF F
+&NONBONDED
+&GENPOT
+ATOMS H H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00380879917604 2.31204899506
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00932961451403 2.92956277419
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0228527950562 3.71200526729
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0107729109022 2.76596119741
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0263881347549 3.50470815112
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O O
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0304703934083 3.30898755256
+VARIABLES r
+&END GENPOT
+&END NONBONDED
+&NONBONDED14
+&GENPOT
+ATOMS H H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00380879917604 1.61843429654
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00932961451403 2.05069394193
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0228527950562 2.59840368711
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0107729109022 1.93617283818
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0263881347549 2.45329570578
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O O
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0304703934083 2.31629128679
+VARIABLES r
+&END GENPOT
+&END NONBONDED14
+   &END FORCEFIELD
+   &POISSON
+     PERIODIC XYZ
+     POISSON_SOLVER ANALYTIC
+     &EWALD
+       EWALD_TYPE NONE
+       ALPHA 0.3
+       GMAX 25
+       O_SPLINE 6
+
+     &END EWALD
+    &END POISSON
+    &PRINT
+      &NEIGHBOR_LISTS
+        FILENAME __STD_OUT__
+      &END NEIGHBOR_LISTS
+      &FF_INFO
+      &END FF_INFO
+      &EWALD_INFO
+      &END EWALD_INFO
+    &END PRINT
+  &END MM
+   &SUBSYS
+&KIND O
+  MM_RADIUS 2.1
+&END KIND
+&KIND H
+  MM_RADIUS 0.5
+&END KIND
+&KIND C
+  MM_RADIUS 1.5
+&END KIND
+     &CELL
+       ABC 8.0 8.0 8.0
+       PERIODIC XYZ
+     &END CELL
+     &COORD
+         C     -1.601187     1.908357     0.000095
+         C     -0.071160     1.693609    -0.000569
+         O      0.545930     2.985531     0.001638
+         H     -2.126633     0.949947     0.000481
+         H     -1.913125     2.468411     0.885351
+         H     -1.913931     2.468140    -0.885049
+         H      0.251446     1.147873    -0.889479
+         H      0.251769     1.144685     0.886258
+         H      1.501101     2.889364     0.001274
+     &END COORD
+     &TOPOLOGY
+       &GENERATE
+         CREATE_MOLECULES T
+       &END GENERATE
+       EXCLUDE_EI 1-2
+       EXCLUDE_VDW 1-1
+
+
+     &END TOPOLOGY
+   &END SUBSYS
+ &END FORCE_EVAL

tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-1__SR.inp

@@ -0,0 +1,216 @@
+# The expected energy for this input is -0.0322710810513.
+&GLOBAL
+  PRINT_LEVEL MEDIUM
+  PROJECT_NAME ethanol_both_rcut10.0_e1-2_v1-1__SR
+  RUN_TYPE energy
+&END GLOBAL
+&FORCE_EVAL
+  METHOD FIST
+  &MM
+   &FORCEFIELD
+     &SPLINE
+       EMAX_SPLINE 200.0
+       EMAX_ACCURACY 100.0
+       EPS_SPLINE 1.0E-8
+       RCUT_NB 10.0
+       R0_NB 0.8
+       #UNIQUE_SPLINE T
+     &END SPLINE
+     &BOND
+       ATOMS C H
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS C C
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS C O
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS O H
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BEND
+       ATOMS C O H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS O C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS C C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS C C O
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS H C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+&CHARGE
+ATOM O
+CHARGE -0.4
+&END CHARGE
+&CHARGE
+ATOM H
+CHARGE 0.1
+&END CHARGE
+&CHARGE
+ATOM C
+CHARGE -0.1
+&END CHARGE
+     EI_SCALE14 1.0
+     VDW_SCALE14 1.0
+     SCALE_CUTOFF T
+&NONBONDED
+&GENPOT
+ATOMS H H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00380879917604 2.31204899506
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00932961451403 2.92956277419
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0228527950562 3.71200526729
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0107729109022 2.76596119741
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0263881347549 3.50470815112
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O O
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0304703934083 3.30898755256
+VARIABLES r
+&END GENPOT
+&END NONBONDED
+&NONBONDED14
+&GENPOT
+ATOMS H H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00380879917604 1.61843429654
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00932961451403 2.05069394193
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0228527950562 2.59840368711
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0107729109022 1.93617283818
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0263881347549 2.45329570578
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O O
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0304703934083 2.31629128679
+VARIABLES r
+&END GENPOT
+&END NONBONDED14
+   &END FORCEFIELD
+   &POISSON
+     PERIODIC XYZ
+     POISSON_SOLVER ANALYTIC
+     &EWALD
+       EWALD_TYPE NONE
+       ALPHA 0.3
+       GMAX 25
+       O_SPLINE 6
+
+     &END EWALD
+    &END POISSON
+    &PRINT
+      &NEIGHBOR_LISTS
+        FILENAME __STD_OUT__
+      &END NEIGHBOR_LISTS
+      &FF_INFO
+      &END FF_INFO
+      &EWALD_INFO
+      &END EWALD_INFO
+    &END PRINT
+  &END MM
+   &SUBSYS
+
+     &CELL
+       ABC 8.0 8.0 8.0
+       PERIODIC XYZ
+     &END CELL
+     &COORD
+         C     -1.601187     1.908357     0.000095
+         C     -0.071160     1.693609    -0.000569
+         O      0.545930     2.985531     0.001638
+         H     -2.126633     0.949947     0.000481
+         H     -1.913125     2.468411     0.885351
+         H     -1.913931     2.468140    -0.885049
+         H      0.251446     1.147873    -0.889479
+         H      0.251769     1.144685     0.886258
+         H      1.501101     2.889364     0.001274
+     &END COORD
+     &TOPOLOGY
+       &GENERATE
+         CREATE_MOLECULES T
+       &END GENERATE
+       EXCLUDE_EI 1-2
+       EXCLUDE_VDW 1-1
+
+
+     &END TOPOLOGY
+   &END SUBSYS
+ &END FORCE_EVAL

tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-1___R.inp

@@ -0,0 +1,216 @@
+# The expected energy for this input is -0.0397663535789.
+&GLOBAL
+  PRINT_LEVEL MEDIUM
+  PROJECT_NAME ethanol_both_rcut10.0_e1-2_v1-1___R
+  RUN_TYPE energy
+&END GLOBAL
+&FORCE_EVAL
+  METHOD FIST
+  &MM
+   &FORCEFIELD
+     &SPLINE
+       EMAX_SPLINE 200.0
+       EMAX_ACCURACY 100.0
+       EPS_SPLINE 1.0E-8
+       RCUT_NB 10.0
+       R0_NB 0.8
+       #UNIQUE_SPLINE T
+     &END SPLINE
+     &BOND
+       ATOMS C H
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS C C
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS C O
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS O H
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BEND
+       ATOMS C O H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS O C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS C C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS C C O
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS H C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+&CHARGE
+ATOM O
+CHARGE -0.4
+&END CHARGE
+&CHARGE
+ATOM H
+CHARGE 0.1
+&END CHARGE
+&CHARGE
+ATOM C
+CHARGE -0.1
+&END CHARGE
+     EI_SCALE14 1.0
+     VDW_SCALE14 1.0
+     SCALE_CUTOFF F
+&NONBONDED
+&GENPOT
+ATOMS H H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00380879917604 2.31204899506
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00932961451403 2.92956277419
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0228527950562 3.71200526729
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0107729109022 2.76596119741
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0263881347549 3.50470815112
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O O
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0304703934083 3.30898755256
+VARIABLES r
+&END GENPOT
+&END NONBONDED
+&NONBONDED14
+&GENPOT
+ATOMS H H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00380879917604 1.61843429654
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00932961451403 2.05069394193
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0228527950562 2.59840368711
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0107729109022 1.93617283818
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0263881347549 2.45329570578
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O O
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0304703934083 2.31629128679
+VARIABLES r
+&END GENPOT
+&END NONBONDED14
+   &END FORCEFIELD
+   &POISSON
+     PERIODIC XYZ
+     POISSON_SOLVER ANALYTIC
+     &EWALD
+       EWALD_TYPE NONE
+       ALPHA 0.3
+       GMAX 25
+       O_SPLINE 6
+
+     &END EWALD
+    &END POISSON
+    &PRINT
+      &NEIGHBOR_LISTS
+        FILENAME __STD_OUT__
+      &END NEIGHBOR_LISTS
+      &FF_INFO
+      &END FF_INFO
+      &EWALD_INFO
+      &END EWALD_INFO
+    &END PRINT
+  &END MM
+   &SUBSYS
+
+     &CELL
+       ABC 8.0 8.0 8.0
+       PERIODIC XYZ
+     &END CELL
+     &COORD
+         C     -1.601187     1.908357     0.000095
+         C     -0.071160     1.693609    -0.000569
+         O      0.545930     2.985531     0.001638
+         H     -2.126633     0.949947     0.000481
+         H     -1.913125     2.468411     0.885351
+         H     -1.913931     2.468140    -0.885049
+         H      0.251446     1.147873    -0.889479
+         H      0.251769     1.144685     0.886258
+         H      1.501101     2.889364     0.001274
+     &END COORD
+     &TOPOLOGY
+       &GENERATE
+         CREATE_MOLECULES T
+       &END GENERATE
+       EXCLUDE_EI 1-2
+       EXCLUDE_VDW 1-1
+
+
+     &END TOPOLOGY
+   &END SUBSYS
+ &END FORCE_EVAL

tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-2_RSR.inp

@@ -0,0 +1,224 @@
+# The expected energy for this input is -0.0127369927431.
+&GLOBAL
+  PRINT_LEVEL MEDIUM
+  PROJECT_NAME ethanol_both_rcut10.0_e1-2_v1-2_RSR
+  RUN_TYPE energy
+&END GLOBAL
+&FORCE_EVAL
+  METHOD FIST
+  &MM
+   &FORCEFIELD
+     &SPLINE
+       EMAX_SPLINE 200.0
+       EMAX_ACCURACY 100.0
+       EPS_SPLINE 1.0E-8
+       RCUT_NB 10.0
+       R0_NB 0.8
+       #UNIQUE_SPLINE T
+     &END SPLINE
+     &BOND
+       ATOMS C H
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS C C
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS C O
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS O H
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BEND
+       ATOMS C O H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS O C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS C C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS C C O
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS H C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+&CHARGE
+ATOM O
+CHARGE -0.4
+&END CHARGE
+&CHARGE
+ATOM H
+CHARGE 0.1
+&END CHARGE
+&CHARGE
+ATOM C
+CHARGE -0.1
+&END CHARGE
+     EI_SCALE14 1.0
+     VDW_SCALE14 1.0
+     SCALE_CUTOFF T
+&NONBONDED
+&GENPOT
+ATOMS H H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00380879917604 2.31204899506
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00932961451403 2.92956277419
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0228527950562 3.71200526729
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0107729109022 2.76596119741
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0263881347549 3.50470815112
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O O
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0304703934083 3.30898755256
+VARIABLES r
+&END GENPOT
+&END NONBONDED
+&NONBONDED14
+&GENPOT
+ATOMS H H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00380879917604 1.61843429654
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00932961451403 2.05069394193
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0228527950562 2.59840368711
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0107729109022 1.93617283818
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0263881347549 2.45329570578
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O O
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0304703934083 2.31629128679
+VARIABLES r
+&END GENPOT
+&END NONBONDED14
+   &END FORCEFIELD
+   &POISSON
+     PERIODIC XYZ
+     POISSON_SOLVER ANALYTIC
+     &EWALD
+       EWALD_TYPE NONE
+       ALPHA 0.3
+       GMAX 25
+       O_SPLINE 6
+
+     &END EWALD
+    &END POISSON
+    &PRINT
+      &NEIGHBOR_LISTS
+        FILENAME __STD_OUT__
+      &END NEIGHBOR_LISTS
+      &FF_INFO
+      &END FF_INFO
+      &EWALD_INFO
+      &END EWALD_INFO
+    &END PRINT
+  &END MM
+   &SUBSYS
+&KIND O
+  MM_RADIUS 2.1
+&END KIND
+&KIND H
+  MM_RADIUS 0.5
+&END KIND
+&KIND C
+  MM_RADIUS 1.5
+&END KIND
+     &CELL
+       ABC 8.0 8.0 8.0
+       PERIODIC XYZ
+     &END CELL
+     &COORD
+         C     -1.601187     1.908357     0.000095
+         C     -0.071160     1.693609    -0.000569
+         O      0.545930     2.985531     0.001638
+         H     -2.126633     0.949947     0.000481
+         H     -1.913125     2.468411     0.885351
+         H     -1.913931     2.468140    -0.885049
+         H      0.251446     1.147873    -0.889479
+         H      0.251769     1.144685     0.886258
+         H      1.501101     2.889364     0.001274
+     &END COORD
+     &TOPOLOGY
+       &GENERATE
+         CREATE_MOLECULES T
+       &END GENERATE
+       EXCLUDE_EI 1-2
+       EXCLUDE_VDW 1-2
+
+
+     &END TOPOLOGY
+   &END SUBSYS
+ &END FORCE_EVAL

tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-2_R_R.inp

@@ -0,0 +1,224 @@
+# The expected energy for this input is -0.0202276999932.
+&GLOBAL
+  PRINT_LEVEL MEDIUM
+  PROJECT_NAME ethanol_both_rcut10.0_e1-2_v1-2_R_R
+  RUN_TYPE energy
+&END GLOBAL
+&FORCE_EVAL
+  METHOD FIST
+  &MM
+   &FORCEFIELD
+     &SPLINE
+       EMAX_SPLINE 200.0
+       EMAX_ACCURACY 100.0
+       EPS_SPLINE 1.0E-8
+       RCUT_NB 10.0
+       R0_NB 0.8
+       #UNIQUE_SPLINE T
+     &END SPLINE
+     &BOND
+       ATOMS C H
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS C C
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS C O
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS O H
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BEND
+       ATOMS C O H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS O C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS C C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS C C O
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS H C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+&CHARGE
+ATOM O
+CHARGE -0.4
+&END CHARGE
+&CHARGE
+ATOM H
+CHARGE 0.1
+&END CHARGE
+&CHARGE
+ATOM C
+CHARGE -0.1
+&END CHARGE
+     EI_SCALE14 1.0
+     VDW_SCALE14 1.0
+     SCALE_CUTOFF F
+&NONBONDED
+&GENPOT
+ATOMS H H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00380879917604 2.31204899506
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00932961451403 2.92956277419
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0228527950562 3.71200526729
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0107729109022 2.76596119741
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0263881347549 3.50470815112
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O O
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0304703934083 3.30898755256
+VARIABLES r
+&END GENPOT
+&END NONBONDED
+&NONBONDED14
+&GENPOT
+ATOMS H H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00380879917604 1.61843429654
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00932961451403 2.05069394193
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0228527950562 2.59840368711
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0107729109022 1.93617283818
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0263881347549 2.45329570578
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O O
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0304703934083 2.31629128679
+VARIABLES r
+&END GENPOT
+&END NONBONDED14
+   &END FORCEFIELD
+   &POISSON
+     PERIODIC XYZ
+     POISSON_SOLVER ANALYTIC
+     &EWALD
+       EWALD_TYPE NONE
+       ALPHA 0.3
+       GMAX 25
+       O_SPLINE 6
+
+     &END EWALD
+    &END POISSON
+    &PRINT
+      &NEIGHBOR_LISTS
+        FILENAME __STD_OUT__
+      &END NEIGHBOR_LISTS
+      &FF_INFO
+      &END FF_INFO
+      &EWALD_INFO
+      &END EWALD_INFO
+    &END PRINT
+  &END MM
+   &SUBSYS
+&KIND O
+  MM_RADIUS 2.1
+&END KIND
+&KIND H
+  MM_RADIUS 0.5
+&END KIND
+&KIND C
+  MM_RADIUS 1.5
+&END KIND
+     &CELL
+       ABC 8.0 8.0 8.0
+       PERIODIC XYZ
+     &END CELL
+     &COORD
+         C     -1.601187     1.908357     0.000095
+         C     -0.071160     1.693609    -0.000569
+         O      0.545930     2.985531     0.001638
+         H     -2.126633     0.949947     0.000481
+         H     -1.913125     2.468411     0.885351
+         H     -1.913931     2.468140    -0.885049
+         H      0.251446     1.147873    -0.889479
+         H      0.251769     1.144685     0.886258
+         H      1.501101     2.889364     0.001274
+     &END COORD
+     &TOPOLOGY
+       &GENERATE
+         CREATE_MOLECULES T
+       &END GENERATE
+       EXCLUDE_EI 1-2
+       EXCLUDE_VDW 1-2
+
+
+     &END TOPOLOGY
+   &END SUBSYS
+ &END FORCE_EVAL

tests/Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-2_v1-2__SR.inp

@@ -0,0 +1,216 @@
+# The expected energy for this input is -0.0169697846864.
+&GLOBAL
+  PRINT_LEVEL MEDIUM
+  PROJECT_NAME ethanol_both_rcut10.0_e1-2_v1-2__SR
+  RUN_TYPE energy
+&END GLOBAL
+&FORCE_EVAL
+  METHOD FIST
+  &MM
+   &FORCEFIELD
+     &SPLINE
+       EMAX_SPLINE 200.0
+       EMAX_ACCURACY 100.0
+       EPS_SPLINE 1.0E-8
+       RCUT_NB 10.0
+       R0_NB 0.8
+       #UNIQUE_SPLINE T
+     &END SPLINE
+     &BOND
+       ATOMS C H
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS C C
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS C O
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BOND
+       ATOMS O H
+       K 0.0
+       R0 1.0
+     &END BOND
+     &BEND
+       ATOMS C O H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS O C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS C C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS C C O
+       K 0.0
+       THETA0 1.0
+     &END BEND
+     &BEND
+       ATOMS H C H
+       K 0.0
+       THETA0 1.0
+     &END BEND
+&CHARGE
+ATOM O
+CHARGE -0.4
+&END CHARGE
+&CHARGE
+ATOM H
+CHARGE 0.1
+&END CHARGE
+&CHARGE
+ATOM C
+CHARGE -0.1
+&END CHARGE
+     EI_SCALE14 1.0
+     VDW_SCALE14 1.0
+     SCALE_CUTOFF T
+&NONBONDED
+&GENPOT
+ATOMS H H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00380879917604 2.31204899506
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00932961451403 2.92956277419
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0228527950562 3.71200526729
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0107729109022 2.76596119741
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0263881347549 3.50470815112
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O O
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0304703934083 3.30898755256
+VARIABLES r
+&END GENPOT
+&END NONBONDED
+&NONBONDED14
+&GENPOT
+ATOMS H H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00380879917604 1.61843429654
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.00932961451403 2.05069394193
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS C C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0228527950562 2.59840368711
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O H
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0107729109022 1.93617283818
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O C
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0263881347549 2.45329570578
+VARIABLES r
+&END GENPOT
+&GENPOT
+ATOMS O O
+FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
+PARAMETERS epsilon sigma
+VALUES 0.0304703934083 2.31629128679
+VARIABLES r
+&END GENPOT
+&END NONBONDED14
+   &END FORCEFIELD
+   &POISSON
+     PERIODIC XYZ
+     POISSON_SOLVER ANALYTIC
+     &EWALD
+       EWALD_TYPE NONE
+       ALPHA 0.3
+       GMAX 25
+       O_SPLINE 6
+
+     &END EWALD
+    &END POISSON
+    &PRINT
+      &NEIGHBOR_LISTS
+        FILENAME __STD_OUT__
+      &END NEIGHBOR_LISTS
+      &FF_INFO
+      &END FF_INFO
+      &EWALD_INFO
+      &END EWALD_INFO
+    &END PRINT
+  &END MM
+   &SUBSYS
+
+     &CELL
+       ABC 8.0 8.0 8.0
+       PERIODIC XYZ
+     &END CELL
+     &COORD
+         C     -1.601187     1.908357     0.000095
+         C     -0.071160     1.693609    -0.000569
+         O      0.545930     2.985531     0.001638
+         H     -2.126633     0.949947     0.000481
+         H     -1.913125     2.468411     0.885351
+         H     -1.913931     2.468140    -0.885049
+         H      0.251446     1.147873    -0.889479
+         H      0.251769     1.144685     0.886258
+         H      1.501101     2.889364     0.001274
+     &END COORD
+     &TOPOLOGY
+       &GENERATE
+         CREATE_MOLECULES T
+       &END GENERATE
+       EXCLUDE_EI 1-2
+       EXCLUDE_VDW 1-2
+
+
+     &END TOPOLOGY
+   &END SUBSYS
+ &END FORCE_EVAL