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Merge branch 'develop' of github.com:deepmodeling/abacus-develop into v2.2.3
2 parents 406a460 + f649b38 commit 822fddb

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CMakeLists.txt

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neighbor
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orb
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io
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ions
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relax
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lcao
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gint
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parallel

docs/install.md

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examples/performance/P000_si16_pw/INPUT

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#Parameters (5.Mixing)
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mixing_type pulay
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mixing_beta 0.3
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ks_solver dav
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etotref -1813.8232293743853916
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totalforceref 1.114578
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totalstressref 6239.868141
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totaltimeref +72.75981
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etotref -1715.7501099576329580
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etotperatomref -107.2343818724
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totalforceref 0.004764
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totalstressref 123.790635
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totaltimeref +25.75123
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totalforceref 0.009692
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totalstressref 6239.895699
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totaltimeref +1860.40001
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etotref -3431.5054414149067270
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etotperatomref -107.2345450442
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totalforceref 0.042611
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totalstressref 123.951439
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totalforceref 0.013417
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totalstressref 6239.886155
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etotref -6863.0172219627384038
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etotperatomref -107.2346440932
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totalforceref 0.019341
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totalstressref 123.835879
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examples/performance/P003_si128_pw/INPUT

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#Parameters (5.Mixing)
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mixing_type pulay
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mixing_beta 0.3
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ks_solver dav
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totalforceref 1.106514
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totalforceref 0.000000
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totalforceref 0.215792
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totalstressref 76.635663
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totaltimeref +328.86734

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