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Commit c822807

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ErjieWuErjieWu
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Reduce the memory cost for DeePKS GO-UT.
1 parent f07b7e8 commit c822807

21 files changed

+15116
-30346
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‎tests/09_DeePKS/100_NO_GO_deepks_UT/E_delta_bands_ref.dat‎

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-0.01244828374
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-0.007602894356

‎tests/09_DeePKS/100_NO_GO_deepks_UT/E_delta_ref.dat‎

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-0.1377737748

‎tests/09_DeePKS/100_NO_GO_deepks_UT/F_delta_ref.dat‎

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-0.001311934522 0.0005253265646 0.003958601889
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9.413138319e-05 7.995452788e-05 -0.009899538194
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-0.004487176496 1.637013236e-05 0.001471794325
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0.002672934873 0.004945265475 0.002072204459
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0.003032044761 -0.0055669167 0.002396937523
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-0.0003706779237 8.336190151e-06 0.001631126762
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9.708686281e-05 1.690692748e-05 -0.005582105144
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-0.003585987888 2.035424355e-05 0.001126977947
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0.001908170566 0.00362839126 0.001398407512
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0.001951408382 -0.003673988622 0.001425592923

‎tests/09_DeePKS/100_NO_GO_deepks_UT/STRU‎

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@@ -3,8 +3,8 @@ C 12.000 ../../PP_ORB/C_ONCV_PBE-1.0.upf #Element, Mass, Pseudopotential
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H 1.008 ../../PP_ORB/H_ONCV_PBE-1.0.upf
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NUMERICAL_ORBITAL
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../../PP_ORB/C_gga_8au_100Ry_2s2p1d.orb
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../../PP_ORB/H_gga_8au_100Ry_2s1p.orb
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../../PP_ORB/C_gga_8au_100Ry_1s1p.orb
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../../PP_ORB/H_gga_6au_60Ry_1s.orb
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NUMERICAL_DESCRIPTOR
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jle.orb

‎tests/09_DeePKS/100_NO_GO_deepks_UT/descriptor_ref.dat‎

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‎tests/09_DeePKS/100_NO_GO_deepks_UT/dm‎

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‎tests/09_DeePKS/100_NO_GO_deepks_UT/dphialpha_x_ref.dat‎

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‎tests/09_DeePKS/100_NO_GO_deepks_UT/dphialpha_y_ref.dat‎

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‎tests/09_DeePKS/100_NO_GO_deepks_UT/dphialpha_z_ref.dat‎

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‎tests/09_DeePKS/100_NO_GO_deepks_UT/gdmepsl_ref.dat‎

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