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maki49maki49
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update results of nspin4+sym1 cases (wrong before spin-mixed charge density symmetrization is implemented)
1 parent 898f478 commit 8b3ef1d

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‎tests/03_NAO_multik/scf_out_elf/INPUT‎

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@@ -26,3 +26,5 @@ mixing_beta 0.7
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mixing_gg0 0.0
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out_elf 1
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symmetry 1

‎tests/03_NAO_multik/scf_out_elf/refelftot.cube‎

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‎tests/03_NAO_multik/scf_out_elf/result.ref‎

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etotref -146.7749964274117
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etotperatomref -146.7749964274
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etotref -146.1249994660216
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etotperatomref -146.1249994660
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ComparePot1_pass 0
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pointgroupref O_h
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spacegroupref O_h
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nksibzref 2
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totaltimeref 1.39

‎tests/03_NAO_multik/scf_out_hsr_spin4/INPUT‎

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@@ -28,3 +28,5 @@ mixing_gg0 0.0
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out_mat_hs2 1
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out_mat_r 1
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out_ndigits 5
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symmetry 1

‎tests/03_NAO_multik/scf_out_hsr_spin4/hrs1_nao.csr.ref‎

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‎tests/03_NAO_multik/scf_out_hsr_spin4/result.ref‎

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etotref -147.1596190969566
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etotperatomref -147.1596190970
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etotref -145.7960775063707
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etotperatomref -145.7960775064
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CompareHR_pass 0
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CompareSR_pass 0
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totaltimeref 5.38
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pointgroupref O_h
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spacegroupref O_h
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nksibzref 2
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totaltimeref 3.37

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