7
c This software is being made available for internal testing and
8
c evaluation purposes only. This software is a pre-release test version
9
c which has not yet been authenticated and cleared for publication. Adherence
10
c to this notice may be necessary for the author, Battelle Memorial
11
c Institute, to successfully assert copyright in and commercialize this
12
c software. This software is not intended for duplication or distribution
13
c to third parties without the permission of the Manager of Software
14
c Products at Pacific Northwest Laboratory, Richland, Washington, 99352.
19
double precision six,twelve,ac
22
c turn of all cluster related functions
26
c This subroutine sets up the potentials, assigns atomic masses
27
c and finishes initializing the calculation
32
c initialize timing and energy statistics arrays
49
mass(i) = amass(at(i))
52
c Initialize cutoffs for potential arrays.
58
if (ac.gt.rcmax) rcmax = ac
59
rcorr(i,j) = e12(i,j) / ac**12
60
dcorr(i,j) = -e6(i,j) / ac**6
62
frcorr(i,j) = - twelve * e12(i,j) / ac**13
63
fdcorr(i,j) = six * e6(i,j) / ac**7
70
rcmax = rcmax + 1.0d00
72
c calculate total number of degrees of freedom
74
nrg(1) = dble(3*atot-3)
77
c Convert algorithm parameters into system units
86
c Initialize parameters for mass and temperature degrees of freedom
88
vol1 = xbox * ybox * zbox
102
c Initialize bins accumulating r_cluster values
110
c Initialize absolute coordinates
121
ra(i,j,7) = ra(i,j,8)
122
ra(i,j,3) = ra(i,j,4)/mass(i)