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Committer:
Alberto Garcia
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Date:
2017-02-02 15:17:57 UTC
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Revision ID:
albertog@icmab.es-20170202151757-wj7xlzlixl9fb82f
New heuristics. Mostly works, with tighter parameters
For Si, a good combination of parameters is:
psml.chlocal.build.exp_al 1.012
psml.chlocal.build.rr1 0.001
psml.chlocal.build.r0 0.004
psml.chlocal.build.delta 0.005
psml.chlocal.build.poly_order_rlin 4
although there could be some improvement.
modified:
Src/Makefile
Src/atom.F
Src/hamann.f90