Suggested dependencies file

All dependencies found by JOYCE, either on the base of the given labels or on the redundancy of the employed functions, are written in a file named suggdeps.txt in the following format:

$dependence 1.2
      3 =    1*1.d0   ; C1-C2                = C1-C2
      5 =    4*1.d0   ; C1-H1                = C1-H1
      6 =    4*1.d0   ; C1-H1                = C1-H1
     11 =    4*1.d0   ; C1-H1                = C1-H1
     12 =    4*1.d0   ; C1-H1                = C1-H1
     13 =    4*1.d0   ; C1-H1                = C1-H1
      8 =    7*1.d0   ; C2-H2                = C2-H2
      9 =    7*1.d0   ; C2-H2                = C2-H2
     10 =    7*1.d0   ; C2-H2                = C2-H2

20 =   14*1.d0   ; C1-C2-C2             = C1-C2-C2
     16 =   15*1.d0   ; C2-C1-H1             = C2-C1-H1
     17 =   15*1.d0   ; C2-C1-H1             = C2-C1-H1
                         [...]
     37 =   30*1.d0   ; H1-C1-H1             = H1-C1-H1
     34 =   33*1.d0   ; H2-C2-H2             = H2-C2-H2
     44 =   43*1.d0   ; H1-C1-C2-C2_n=3      = H1-C1-C2-C2_n=3
     45 =   43*1.d0   ; H1-C1-C2-C2_n=3      = H1-C1-C2-C2_n=3
     46 =   43*1.d0   ; H1-C1-C2-C2_n=3      = H1-C1-C2-C2_n=3
     47 =   43*1.d0   ; H1-C1-C2-C2_n=3      = H1-C1-C2-C2_n=3
     48 =   43*1.d0   ; H1-C1-C2-C2_n=3      = H1-C1-C2-C2_n=3

Note that this file can be straightforwardly copied and pasted into a JOYCEmain input file, to refine a previous fitting performed with incomplete dependencies. In the above framed sample file, for instance, in the first line IC number 3 is set as dependent on number 1. The reason for doing this is suggested by JOYCE  and automatically written: the distances C2-C1 (IC number 3) and C1-C2 (IC number 1) should be described by the same FF parameters for their symmetry.