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WHUweiqingzhouWHUweiqingzhou
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delete threshold and update the ref
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122 files changed

+301
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lines changed

‎tests/integrate/101_PW_15_lowz/result.ref‎

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etotref -4.478852318078602
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etotperatomref -2.2394261590
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etotref -4.478847257775239
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etotperatomref -2.2394236289
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pointgroupref T_d
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spacegroupref O_h
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nksibzref 1
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totaltimeref 0.27188
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totaltimeref 0.39

‎tests/integrate/101_PW_15_lowz/threshold‎

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‎tests/integrate/101_PW_Coulomb/result.ref‎

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etotref 5.0394354662929599
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etotperatomref 2.5197177331
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totalforceref 1618.322504
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totalstressref 64344.027463
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totaltimeref 0.44
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etotref 5.0394354547993414
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etotperatomref 2.5197177274
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totalforceref 1618.324880
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totalstressref 64343.921765
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totaltimeref 0.35

‎tests/integrate/101_PW_Coulomb/threshold‎

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‎tests/integrate/101_PW_blps_pseudopots/result.ref‎

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etotref -215.9168035903825
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etotperatomref -107.9584017952
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etotref -215.9168025283933
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etotperatomref -107.9584012642
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pointgroupref T_d
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spacegroupref O_h
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nksibzref 3
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totaltimeref
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totaltimeref 0.53

‎tests/integrate/101_PW_blps_pseudopots/threshold‎

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‎tests/integrate/101_PW_upf201_uspp_NaCl/result.ref‎

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etotref -1675.0621003362039119
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etotperatomref -837.5310501681
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totalforceref 9.446120
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totalstressref 1646.116655
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etotref -1675.0621003317010036
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etotperatomref -837.5310501659
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totalforceref 9.445820
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totalstressref 1646.111908
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pointgroupref C_2v
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spacegroupref C_2v
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nksibzref 5
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totaltimeref 1.36
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totaltimeref 4.53

‎tests/integrate/101_PW_upf201_uspp_NaCl/threshold‎

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‎tests/integrate/102_PW_BPCG/result.ref‎

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etotref -4869.74705201
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etotperatomref -2434.87352600
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totalforceref 5.19483200
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totalstressref 37241.45338000
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etotref -4869.7470519162961864
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etotperatomref -2434.8735259581
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totalforceref 5.198578
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totalstressref 37241.084444
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pointgroupref C_1
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spacegroupref C_1
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nksibzref 8
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totaltimeref +1.32321
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totaltimeref 21.59

‎tests/integrate/102_PW_BPCG/threshold‎

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