File: 456.input

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openmolcas 25.02-2
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file content (4066 lines) | stat: -rw-r--r-- 198,928 bytes
************************************************************************
*   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 HEXP in combination with other     *
*   program's options.                                                 *
************************************************************************

>>COPY IsoFile aniso_2.input
>>COPY  DyFile aniso_1.input

&POLY_ANISO &END
NNEQ
2  T  F
1  1
2  2
LIN1
1
1  2  -0.124
hexp
3  1.0  5.3  2.4
10
0.300100   4.1780563614   1.2638374199   2.5175892852
1.088889   5.4758239753   3.5739716951   4.8246562179
1.877778   5.7959594537   4.5439839935   5.3097486500
2.666667   5.9271431825   4.9693962032   5.5484360642
3.455556   5.9795178255   5.2045070970   5.7039376323
4.244444   6.0017984770   5.3625435196   5.8106472593
5.033333   6.0131210414   5.4820478274   5.8842117388
5.822222   6.0204814150   5.5781405391   5.9349011346
6.611111   6.0263779311   5.6577861942   5.9700105772
7.400000   6.0317027904   5.7247709977   5.9946751054
OLDA
End of input



&POLY_ANISO &END
OLDA
NNEQ
2  T  F
1  1
2  2
hexp
3  1.0  5.3  2.4
10
0.300100   4.1780563614   1.2638374199   2.5175892852
1.088889   5.4758239753   3.5739716951   4.8246562179
1.877778   5.7959594537   4.5439839935   5.3097486500
2.666667   5.9271431825   4.9693962032   5.5484360642
3.455556   5.9795178255   5.2045070970   5.7039376323
4.244444   6.0017984770   5.3625435196   5.8106472593
5.033333   6.0131210414   5.4820478274   5.8842117388
5.822222   6.0204814150   5.5781405391   5.9349011346
6.611111   6.0263779311   5.6577861942   5.9700105772
7.400000   6.0317027904   5.7247709977   5.9946751054
LIN1
1
1  2  -0.124
End of input



&POLY_ANISO &END
hexp
3  1.0  5.3  2.4
10
0.300100   4.1780563614   1.2638374199   2.5175892852
1.088889   5.4758239753   3.5739716951   4.8246562179
1.877778   5.7959594537   4.5439839935   5.3097486500
2.666667   5.9271431825   4.9693962032   5.5484360642
3.455556   5.9795178255   5.2045070970   5.7039376323
4.244444   6.0017984770   5.3625435196   5.8106472593
5.033333   6.0131210414   5.4820478274   5.8842117388
5.822222   6.0204814150   5.5781405391   5.9349011346
6.611111   6.0263779311   5.6577861942   5.9700105772
7.400000   6.0317027904   5.7247709977   5.9946751054
OLDA
LIN1
1
1  2  -0.124
NNEQ
2  T  F
1  1
2  2
End of input



&POLY_ANISO &END
hexp
3  1.0  5.3  2.4
10
0.300100   4.1780563614   1.2638374199   2.5175892852
1.088889   5.4758239753   3.5739716951   4.8246562179
1.877778   5.7959594537   4.5439839935   5.3097486500
2.666667   5.9271431825   4.9693962032   5.5484360642
3.455556   5.9795178255   5.2045070970   5.7039376323
4.244444   6.0017984770   5.3625435196   5.8106472593
5.033333   6.0131210414   5.4820478274   5.8842117388
5.822222   6.0204814150   5.5781405391   5.9349011346
6.611111   6.0263779311   5.6577861942   5.9700105772
7.400000   6.0317027904   5.7247709977   5.9946751054
LIN1
1
1  2  -0.124
NNEQ
2  T  F
1  1
2  2
OLDA
TMAG
1  2.0
End of input



&POLY_ANISO &END
TMAG
1 2.20
hexp
3  1.0  5.3  2.4
10
0.300100   4.1780563614   1.2638374199   2.5175892852
1.088889   5.4758239753   3.5739716951   4.8246562179
1.877778   5.7959594537   4.5439839935   5.3097486500
2.666667   5.9271431825   4.9693962032   5.5484360642
3.455556   5.9795178255   5.2045070970   5.7039376323
4.244444   6.0017984770   5.3625435196   5.8106472593
5.033333   6.0131210414   5.4820478274   5.8842117388
5.822222   6.0204814150   5.5781405391   5.9349011346
6.611111   6.0263779311   5.6577861942   5.9700105772
7.400000   6.0317027904   5.7247709977   5.9946751054
PAIR
1
1  2  -0.124
NNEQ
2  T  F
1  1
2  2
OLDA
End of input



&POLY_ANISO &END
hexp
3  1.0  5.3  2.4
10
0.300100   4.1780563614   1.2638374199   2.5175892852
1.088889   5.4758239753   3.5739716951   4.8246562179
1.877778   5.7959594537   4.5439839935   5.3097486500
2.666667   5.9271431825   4.9693962032   5.5484360642
3.455556   5.9795178255   5.2045070970   5.7039376323
4.244444   6.0017984770   5.3625435196   5.8106472593
5.033333   6.0131210414   5.4820478274   5.8842117388
5.822222   6.0204814150   5.5781405391   5.9349011346
6.611111   6.0263779311   5.6577861942   5.9700105772
7.400000   6.0317027904   5.7247709977   5.9946751054
LIN1
1
1  2  -0.124
NNEQ
2  T  F
1  1
2  2
ZJPR
-0.003
OLDA
MAVE
1 6
End of input



&POLY_ANISO &END
LIN1
1
1  2  -0.124
NNEQ
2  T  F
1  1
2  2
ZJPR
-0.003
MAVE
1 10
OLDA
hexp
3  1.0  5.3  2.4
10
0.300100   4.1780563614   1.2638374199   2.5175892852
1.088889   5.4758239753   3.5739716951   4.8246562179
1.877778   5.7959594537   4.5439839935   5.3097486500
2.666667   5.9271431825   4.9693962032   5.5484360642
3.455556   5.9795178255   5.2045070970   5.7039376323
4.244444   6.0017984770   5.3625435196   5.8106472593
5.033333   6.0131210414   5.4820478274   5.8842117388
5.822222   6.0204814150   5.5781405391   5.9349011346
6.611111   6.0263779311   5.6577861942   5.9700105772
7.400000   6.0317027904   5.7247709977   5.9946751054
ZEEM
16
-0.706896546391    -0.706896546391     0.024383301669
 0.706896546391     0.024383301669     0.706896546391
-0.706896546391     0.024383301669     0.706896546391
 0.706896546391    -0.024383301669     0.706896546391
-0.706896546391    -0.024383301669     0.706896546391
 0.024383301669     0.706896546391     0.706896546391
-0.024383301669     0.706896546391     0.706896546391
 0.024383301669    -0.706896546391     0.706896546391
-0.024383301669    -0.706896546391     0.706896546391
 0.479468262571     0.479468262571     0.734996850588
-0.479468262571     0.479468262571     0.734996850588
 0.479468262571    -0.479468262571     0.734996850588
-0.479468262571    -0.479468262571     0.734996850588
 0.479468262571     0.734996850588     0.479468262571
-0.479468262571     0.734996850588     0.479468262571
 0.479468262571    -0.734996850588     0.479468262571
MVEC
34
-0.693035796133    -0.693035796133     0.198501311223
 0.693035796133     0.198501311223     0.693035796133
-0.693035796133     0.198501311223     0.693035796133
 0.693035796133    -0.198501311223     0.693035796133
-0.693035796133    -0.198501311223     0.693035796133
 0.198501311223     0.693035796133     0.693035796133
-0.198501311223     0.693035796133     0.693035796133
 0.198501311223    -0.693035796133     0.693035796133
-0.198501311223    -0.693035796133     0.693035796133
 0.360830211552     0.360830211552     0.860001812128
-0.360830211552     0.360830211552     0.860001812128
 0.360830211552    -0.360830211552     0.860001812128
-0.360830211552    -0.360830211552     0.860001812128
 0.360830211552     0.860001812128     0.360830211552
-0.360830211552     0.860001812128     0.360830211552
 0.360830211552    -0.860001812128     0.360830211552
-0.360830211552    -0.860001812128     0.360830211552
 0.860001812128     0.360830211552     0.360830211552
-0.860001812128     0.360830211552     0.360830211552
 0.860001812128    -0.360830211552     0.360830211552
-0.860001812128    -0.360830211552     0.360830211552
 0.649848616150     0.649848616150     0.394199888606
-0.649848616150     0.649848616150     0.394199888606
 0.649848616150    -0.649848616150     0.394199888606
-0.649848616150    -0.649848616150     0.394199888606
 0.649848616150     0.394199888606     0.649848616150
-0.649848616150     0.394199888606     0.649848616150
 0.649848616150    -0.394199888606     0.649848616150
-0.649848616150    -0.394199888606     0.649848616150
 0.394199888606     0.649848616150     0.649848616150
-0.394199888606     0.649848616150     0.649848616150
 0.394199888606    -0.649848616150     0.649848616150
-0.394199888606    -0.649848616150     0.649848616150
 0.193294501323     0.981140782843     0.000000000000
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
   -1.00115965218590   -0.00000000000000     0.00000000000000    0.00000000000000
    0.00000000000000    0.00000000000000     1.00115965218590   -0.00000000000000
    0.00000000000000    0.00000000000000     0.50000000000000    0.00000000000000
    0.50000000000000    0.00000000000000     0.00000000000000    0.00000000000000
    0.00000000000000    0.00000000000000     0.00000000000000   -0.50000000000000
    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
  1
   -0.00000000104126    0.00000000000000    -0.00000000000000   -0.00000000000000    -1.94794899418830   -1.90342447714061    -0.00000000000000    0.00000000000000    -0.00000000083956   -0.00000000102699     0.00000000000000   -0.00000000000000     0.00000000023997    0.00000000021755     0.00000000005752   -0.00000000002781     0.00000000004498    0.00000000000386    -0.00000000000117    0.00000000000754
    0.00000000000072    0.00000000000116    -0.00000000040005   -0.00000000014488     0.00000000004502   -0.00000000012205     0.00000000005752    0.00000000003545     0.00000000004886    0.00000000016051     0.00000000009597   -0.00000000009010
   -0.00000000000000    0.00000000000000     0.00000000104126    0.00000000000000     0.00000000000000    0.00000000000000    -1.34594151192607    2.36769328051766     0.00000000000080    0.00000000000042     0.00000000065123   -0.00000000092617    -0.00000000000476   -0.00000000002231    -0.00000000031760   -0.00000000005929    -0.00000000000216   -0.00000000000618    -0.00000000004415    0.00000000000568
   -0.00000000041564   -0.00000000007446     0.00000000000147    0.00000000000257     0.00000000003585    0.00000000005913     0.00000000012224   -0.00000000004721     0.00000000008704    0.00000000009833    -0.00000000006653    0.00000000015380
   -1.94794899418830    1.90342447714061     0.00000000000000   -0.00000000000000     0.00000000010476    0.00000000000000    -0.00000000000000   -0.00000000000000    -0.85670901526068   -3.54923861835603     0.00000000002317    0.00000000008820    -0.00000000109247    0.00000000026561     0.00000000151310   -0.00000000009113    -0.00000000008057   -0.00000000064376     0.00000000011544    0.00000000000541
   -0.00000000106738   -0.00000000018618     0.00000000007613   -0.00000000010897     0.00000000003836   -0.00000000000720     0.00000000031186   -0.00000000058738    -0.00000000023609    0.00000000020932    -0.00000000027396    0.00000000015707
   -0.00000000000000   -0.00000000000000    -1.34594151192607   -2.36769328051766    -0.00000000000000    0.00000000000000    -0.00000000013081    0.00000000000000     0.00000000002034   -0.00000000003476    -1.80438955126346    3.17414924887923    -0.00000000026202   -0.00000000126177    -0.00000000001467   -0.00000000081214     0.00000000001553    0.00000000004043    -0.00000000013236    0.00000000060319
    0.00000000002512   -0.00000000013683    -0.00000000087442   -0.00000000063969     0.00000000064348   -0.00000000016884    -0.00000000001560    0.00000000004080     0.00000000018901    0.00000000024686    -0.00000000013801   -0.00000000028350
   -0.00000000083956    0.00000000102699     0.00000000000080   -0.00000000000042    -0.85670901526068    3.54923861835603     0.00000000002034    0.00000000003476     0.00000000035938   -0.00000000000000     0.00000000190042    0.00000000358813     4.00975612469154    1.32259196393901    -0.00000000006041   -0.00000000003634     0.00000001353720    0.00000000354615     0.00000000518237    0.00000000338829
    0.00000000083511    0.00000000022470    -0.00000000087207    0.00000000025978     0.00000000011322   -0.00000000086988     0.00000000112619    0.00000000246874    -0.00000000051005   -0.00000000063433    -0.00000000006187    0.00000000158482
    0.00000000000000    0.00000000000000     0.00000000065123    0.00000000092617     0.00000000002317   -0.00000000008820    -1.80438955126346   -3.17414924887923     0.00000000190042   -0.00000000358813    -0.00000000033332   -0.00000000000000     0.00000000003477    0.00000000003480    -3.47655753069298   -2.39602617215631     0.00000000469163   -0.00000000363643    -0.00000001329408    0.00000000436971
   -0.00000000056644   -0.00000000075161    -0.00000000083266   -0.00000000025096     0.00000000248998    0.00000000107086     0.00000000054494   -0.00000000043678     0.00000000014528   -0.00000000158238     0.00000000057799   -0.00000000057334
    0.00000000023997   -0.00000000021755    -0.00000000000476    0.00000000002231    -0.00000000109247   -0.00000000026561    -0.00000000026202    0.00000000126177     4.00975612469154   -1.32259196393901     0.00000000003477   -0.00000000003480    -0.00000001266258    0.00000000000000    -0.00000001292765    0.00000001204148     2.34487993286703    3.96202321519616    -0.00000000004278    0.00000000014766
    0.00000000397700   -0.00000000041904    -0.00000004144161    0.00000002891086    -0.00000000086339    0.00000000122655     0.00000000128428   -0.00000000010830     0.00000000364439    0.00000000030613    -0.00000000223293    0.00000001030256
    0.00000000005752    0.00000000002781    -0.00000000031760    0.00000000005929     0.00000000151311    0.00000000009113    -0.00000000001467    0.00000000081214    -0.00000000006041    0.00000000003634    -3.47655753069298    2.39602617215631    -0.00000001292765   -0.00000001204148     0.00000001266253    0.00000000000000    -0.00000000015141   -0.00000000002480     1.99809182271718    4.14773660275539
   -0.00000004941546   -0.00000001056947    -0.00000000442810    0.00000000168265     0.00000000093350    0.00000000068360    -0.00000000002154    0.00000000149988    -0.00000000900280   -0.00000000548436    -0.00000000245371    0.00000000235993
    0.00000000004498   -0.00000000000386    -0.00000000000216    0.00000000000618    -0.00000000008057    0.00000000064376     0.00000000001553   -0.00000000004043     0.00000001353720   -0.00000000354615     0.00000000469163    0.00000000363643     2.34487993286703   -3.96202321519616    -0.00000000015141    0.00000000002480    -0.00000005111284   -0.00000000000000    -0.00000001384846   -0.00000000510688
   -0.00000000393754   -0.00000000300445    -4.03491773435711    2.75692291843812    -0.00000000713655   -0.00000001318761     0.00000003047178    0.00000009376327     0.00000001805217   -0.00000000252437     0.00000001460698   -0.00000000369184
   -0.00000000000117   -0.00000000000754    -0.00000000004415   -0.00000000000568     0.00000000011544   -0.00000000000541    -0.00000000013236   -0.00000000060319     0.00000000518237   -0.00000000338829    -0.00000001329408   -0.00000000436971    -0.00000000004278   -0.00000000014766     1.99809182271718   -4.14773660275539    -0.00000001384846    0.00000000510688     0.00000005112277    0.00000000000000
   -1.84173338916572   -4.52650010747778     0.00000000494197   -0.00000000033100     0.00000009246397    0.00000003419894     0.00000001370445    0.00000000817707     0.00000001347894    0.00000000601579    -0.00000001734756   -0.00000000559601
    0.00000000000072   -0.00000000000116    -0.00000000041564    0.00000000007446    -0.00000000106738    0.00000000018618     0.00000000002512    0.00000000013683     0.00000000083511   -0.00000000022470    -0.00000000056644    0.00000000075161     0.00000000397700    0.00000000041904    -0.00000004941546    0.00000001056947    -0.00000000393754    0.00000000300445    -1.84173338916572    4.52650010747778
    0.00000010488566   -0.00000000000000     0.00000004105946   -0.00000001497126    -1.16623550774552   -4.96061888481721    -0.00000007468915   -0.00000024071145    -0.00000011878876    0.00000002042473    -0.00000009237577   -0.00000000908456
   -0.00000000040005    0.00000000014488     0.00000000000147   -0.00000000000257     0.00000000007613    0.00000000010897    -0.00000000087442    0.00000000063969    -0.00000000087207   -0.00000000025978    -0.00000000083266    0.00000000025096    -0.00000004144161   -0.00000002891086    -0.00000000442810   -0.00000000168265    -4.03491773435711   -2.75692291843812     0.00000000494197    0.00000000033100
    0.00000004105946    0.00000001497126    -0.00000010489588    0.00000000000000    -0.00000024456153    0.00000006091085     4.84661990927548   -1.57420470028637    -0.00000008190149    0.00000005446604     0.00000011703165   -0.00000002883630
    0.00000000004502    0.00000000012205     0.00000000003585   -0.00000000005913     0.00000000003836    0.00000000000720     0.00000000064348    0.00000000016884     0.00000000011322    0.00000000086988     0.00000000248998   -0.00000000107086    -0.00000000086339   -0.00000000122655     0.00000000093350   -0.00000000068360    -0.00000000713655    0.00000001318761     0.00000009246397   -0.00000003419894
   -1.16623550774552    4.96061888481721    -0.00000024456153   -0.00000006091085     0.00000012791787   -0.00000000000000     0.00000013723275    0.00000018439703     3.94263250237125    3.42660194898136    -0.00000027667060   -0.00000023411180
    0.00000000005752   -0.00000000003545     0.00000000012224    0.00000000004721     0.00000000031186    0.00000000058738    -0.00000000001560   -0.00000000004080     0.00000000112619   -0.00000000246874     0.00000000054494    0.00000000043678     0.00000000128428    0.00000000010830    -0.00000000002154   -0.00000000149988     0.00000003047178   -0.00000009376327     0.00000001370445   -0.00000000817707
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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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