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|
************************************************************************
* This test verifies the functionality of the POLY_ANISO code when *
* two types of sites are present: *
* -- two "aniso" input as obtained by ab initio calculation *
* Computation of all magnetic properties is done. *
* g tensor, XT, M, zJ *
* aniso_1.input -- old file format, containing only E, MM, SM, Mult *
* aniso_2.input -- old file format, containing only E, MM, SM, Mult *
* This input tests the reading of TEXP in combination with other *
* program's options. *
************************************************************************
>>COPY IsoFile aniso_2.input
>>COPY DyFile aniso_1.input
&POLY_ANISO &END
LIN3
1
1 2 -0.124 -0.124 -0.125
OLDA
NNEQ
2 T F
1 1
2 2
MVEC
1
1.0 0.0 0.0
texp
9
5.882353 12.82009008
11.764706 12.88854387
17.647059 12.92504408
23.529412 12.95355745
29.411765 12.97887671
35.294118 13.00259912
41.176471 13.02540914
47.058824 13.04764896
52.941176 13.06950865
COOR
1.0 0.0 0.0
0.0 -1.0 0.0
ZEEM
1
0.0 1.0 0.0
MAVE
1 6
zJpr
-0.005
TMAG
2 2.0 3.6
End of input
>> FILE IsoFile
1 2
0.0000 0.0000
2
0.00000000000000 -0.00000000000000 -1.00115965218590 0.00000000000000
-1.00115965218590 0.00000000000000 0.00000000000000 -0.00000000000000
0.00000000000000 -0.00000000000000 0.00000000000000 1.00115965218590
0.00000000000000 -1.00115965218590 0.00000000000000 -0.00000000000000
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0.00000000000000 0.00000000000000 1.00115965218590 -0.00000000000000
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0.50000000000000 0.00000000000000 0.00000000000000 0.00000000000000
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0.00000000000000 0.50000000000000 0.00000000000000 0.00000000000000
0.50000000000000 0.00000000000000 0.00000000000000 0.00000000000000
0.00000000000000 0.00000000000000 -0.50000000000000 0.00000000000000
>> EOF
>> FILE DyFile
1 16
0.0000 0.0000 738.8866 738.8866 1415.8227 1415.8227 1977.3923 1977.3923 2373.2783 2373.2783 2601.0992 2601.0992 2708.8822 2708.8822 2748.7623 2748.7623
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>> EOF
>>FILE checkfile
* This file is autogenerated:
* Molcas version 24.06-77-g7ee3604a8
* Linux otis 5.15.0-119-generic #129-Ubuntu SMP Fri Aug 2 19:25:20 UTC 2024 x86_64 x86_64 x86_64 GNU/Linux
* Wed Aug 21 13:39:50 2024
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|
