Vitor Hideyoshi
0d877e3dce
This commit adds the functions responsible for creating Dice inputs and calling dice it self, the original functions were removed from the Dice.py file and added to SetGlobals' Internal and Dice classes Signed-off-by: Vitor Hideyoshi <vitor.h.n.batista@gmail.com>
22 lines
267 B
Plaintext
22 lines
267 B
Plaintext
# diceplayer
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initcyc = 1
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maxcyc = 3
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opt = NO
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nprocs = 4
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qmprog = g16
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lps = no
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ghosts = no
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altsteps = 20000
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# dice
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ncores = 3
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nmol = 1 100
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dens = 0.75
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nstep = 40000 60000 50000
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isave = 1000
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ljname = phb.pot
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outname = phb
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init = yes
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# Gaussian
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level = MP2/aug-cc-pVTZ |