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