*** Relevant parameters for the analytic model *** offsets: *** offsets(1): morse equilibrium (N-H, Angström) *** offsets(2): reference angle (H-N-H) *** offsets(3): -- *** pat_index: vector giving the position of the *** various coordinates (see below) *** ppars: polynomial parameters for tmcs *** vcfs: coefficients for V expressions. *** wzcfs: coefficients for W & Z expressions. *** ifc: inverse factorials. integer matdim parameter (matdim=5) ! matrix is (matdim)x(matdim) real*8 offsets(2) integer pat_index(maxnin) ! NH3 params parameter (offsets=[1.0228710942d0,120.d0]) !########################################################################## ! coordinate order; the first #I number of coords are given to the ! ANN, where #I is the number of input neurons. The position i in ! pat_index corresponds to a coordinate, the value of pat_index(i) ! signifies its position. ! ! The vector is ordered as follows: ! a,xs,ys,xb,yb,b,rs**2,rb**2,b**2, ! es*eb, es**3, eb**3,es**2*eb, es*eb**2 ! ri**2 := xi**2+yi**2 = ei**2; ei := (xi,yi), i = s,b ! ! parts not supposed to be read by ANN are marked by ';' for your ! convenience. !########################################################################## ! a,rs**2,rb**2,es*eb,es**3,eb**3,es**2*eb,es*eb**2,b**2 #I=9 (6D) parameter (pat_index=[1,10,11,12,13,14,2,3,9,6,4,5,7,8]) !**************************************************************************