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do not output ks_pw dos when performing SDFT calculations
1 parent ac29941 commit 0855467

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2 files changed

+8
-1
lines changed

2 files changed

+8
-1
lines changed

source/source_esolver/esolver_ks_pw.cpp

Lines changed: 7 additions & 0 deletions
Original file line numberDiff line numberDiff line change
@@ -775,6 +775,13 @@ void ESolver_KS_PW<T, Device>::after_scf(UnitCell& ucell, const int istep, const
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out_dos_tmp = false;
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}
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// the above is only valid for KSDFT, not SDFT
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// this part needs update in the near future
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if (PARAM.inp.esolver_type == "sdft")
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{
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out_dos_tmp = false;
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}
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if(out_dos_tmp)
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{
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ModuleIO::write_dos_pw(ucell,

source/source_pw/module_stodft/sto_dos.cpp

Lines changed: 1 addition & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -240,7 +240,7 @@ void Sto_DOS<FPTYPE, Device>::caldos(const double sigmain, const double de, cons
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#endif
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if (GlobalV::MY_RANK == 0)
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{
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std::string dosfile = PARAM.globalv.global_out_dir + "doss1_pw.txt";
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std::string dosfile = PARAM.globalv.global_out_dir + "dos_sdft.txt";
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ofsdos.open(dosfile.c_str());
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double maxerror = 0;
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double sum = 0;

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