[molpro-user] Error when using > 9 lattice charges
Aaron Virshup
aaron at spawn.scs.uiuc.edu
Tue Sep 13 17:40:05 BST 2005
Hello Molpro users,
I am encountering a strange error when I try to use 10 or more lattice
charges in a calculation. If I store the geometries and charges for the
lattice charges in vectors (see example below), then molpro quits with
the error "Parser: vector out of boundary (5)".
However, if I store the geometries and charges in scalar variables, or
use less than 10 lattice charges, the calculation seems to work fine.
I've checked this in both 2002.6 and 2002.9, and get the same behavior
each time.
For example, this calculation fails:
------------
lat1=[1.0,2.0,3.0,0.05]
lat2=[-1.0,-2.0,-3.0,-0.01]
lat3=[2.21,3.1,4.4,0.05]
lat4=[1.3,4.4,3.2,0.0]
lat5=[3.1,-10.3,20.2,0.01]
lat6=[41.2,1.0,0.0,0.0]
lat7=[3.1,1.0,2.2,-0.4]
lat8=[-3.1,-2.1,2.1,-0.003]
lat9=[10.1,12.1,-4.0,0.00001]
lat10=[12.1,-10.0,0.2,0.001]
int
lat,lat1(1),lat1(2),lat1(3),lat1(4)
lat,lat2(1),lat2(2),lat2(3),lat2(4)
lat,lat3(1),lat3(2),lat3(3),lat3(4)
lat,lat4(1),lat4(2),lat4(3),lat4(4)
lat,lat5(1),lat5(2),lat5(3),lat5(4)
lat,lat6(1),lat6(2),lat6(3),lat6(4)
lat,lat7(1),lat7(2),lat7(3),lat7(4)
lat,lat8(1),lat8(2),lat8(3),lat8(4)
lat,lat9(1),lat9(2),lat9(3),lat9(4)
lat,lat10(1),lat10(2),lat10(3),lat10(4)
-----------
The end of the output looks like:
------------------
[...]
SETTING LAT9(1:4) = 10.10000000 12.10000000
-4.00000000 0.00001000
SETTING LAT10(1:4) = 12.10000000 -10.00000000
0.20000000 0.00100000
Variable memory set to 40000000 words, buffer space 230000 words
Using spherical harmonics
Parser: vector out of boundary (5)
---------------------------
If the number of lattice charges is less than 10, however, the
calculation is successful and proceeds normally.
The following calculation with 10 lattice charges is also successful.
The only difference between this calculation and the one above is that I
have substituted variables for the vectors:
----------
a=1.0; b=2.0; c=3.0; d=0.05
e=-1.0; f=-2.0; g=-3.0; h=-.010
i=2.21; j=3.1; k=4.4; l=0.05
m=1.3; n=4.4; o=3.2; p=0.0
q=3.1; r=-10.3 ; s=20.2; t=0.01
u=41.2; v=1.0; w=0.0; x=0.0
y=3.1; z=1.0; aa=2.2; bb=-0.4
cc=-3.1; dd=-2.1; ee=2.1; ff=-0.003
gg=10.1; hh=12.1; ii=-4.0; jj=0.00001
kk=12.1; llll=-10.0; mm=0.2; nn=0.001
int
lat,a,b,c,d
lat,e,f,g,h
lat,i,j,k,l
lat,m,n,o,p
lat,q,r,s,t
lat,u,v,w,x
lat,y,z,aa,bb
lat,cc,dd,ee,ff
lat,gg,hh,ii,jj
lat,kk,llll,mm,nn
------------
Is anyone familiar with this issue? I would appreciate any advice anyone
can offer.
Thanks,
Aaron Virshup
--
============================================================
Aaron Virshup Martinez Group
Department of Physics Phone: 217-244-7383
University of Illinois at Urbana-Champaign
1110 W. Green St.
Urbana, IL 61801 aaron at spawn.scs.uiuc.edu
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