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change case because previous one is different between gnu and intel compiler
1 parent e92f03f commit 6b44d70

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+10
-10
lines changed

10 files changed

+10
-10
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source/module_esolver/esolver_sdft_pw_tool.cpp

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@@ -532,7 +532,7 @@ void ESolver_SDFT_PW:: caldos( const int nche_dos, const double sigmain, const d
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if(error < tmpre) error = tmpre;
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dos[ie] = (KS_dos + sto_dos) / ModuleBase::Ry_to_eV;
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sum += dos[ie];
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ofsdos <<setw(8)<< emin + ie * de <<setw(20)<<dos[ie]<<setw(20)<<sum * de <<setw(20) <<error <<endl;
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ofsdos <<setw(8)<< emin + ie * de <<setw(20)<<dos[ie]<<setw(20)<<sum * de <<setw(20) <<tmpre <<endl;
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if(ie%n10 == n10 -1)
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{
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cout<<percent<<"%"<<" ";

tests/integrate/185_PW_SDFT_5D10S_METHD2/INPUT renamed to tests/integrate/185_PW_SDFT_10D10S_METHD2/INPUT

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@@ -7,7 +7,7 @@ ntype 1
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symmetry 0
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pseudo_dir ../tools/PP_ORB/
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nbands 5
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nbands 10
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nbands_sto 10
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nche_sto 120

tests/integrate/185_PW_SDFT_5D10S_METHD2/README renamed to tests/integrate/185_PW_SDFT_10D10S_METHD2/README

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@@ -2,7 +2,7 @@ This test for:
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*SDFT
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*Si
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*kpoints 1*1*1
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*10 stochastic orbitals + 5 KS orbitals
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*10 stochastic orbitals + 10 KS orbitals
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*mixing_type broyden
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*mixing_beta 0.4
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*seed_sto > 0
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@@ -0,0 +1 @@
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test method_sto = 2 SDFT with 10 KS orbitals and 10 stochastic orbitals, 1*1*1 kpoint, 20000 seed_sto(must use 4 cores)
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@@ -0,0 +1,5 @@
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etotref -323.9139593248294204
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etotperatomref -161.9569796624
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totalforceref 1.020878
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totalstressref 1751.314860
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totaltimeref +1.57183

tests/integrate/185_PW_SDFT_5D10S_METHD2/jd

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This file was deleted.

tests/integrate/185_PW_SDFT_5D10S_METHD2/result.ref

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tests/integrate/CASES

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@@ -87,7 +87,7 @@
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184_PW_KPAR_SDFT_ALL
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184_PW_BNDKPAR_SDFT_MALL
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185_PW_SDFT_10S_METHD2
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185_PW_SDFT_5D10S_METHD2
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185_PW_SDFT_10D10S_METHD2
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186_PW_SKG_ALL
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186_PW_SKG_10D10S
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186_PW_KG_100

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