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Fix: charge extrapolation in sdft-md #2733

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Merged
Qianruipku merged 1 commit into from
Jul 19, 2023
Merged

Fix: charge extrapolation in sdft-md #2733

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12 changes: 12 additions & 0 deletions source/module_esolver/esolver_sdft_pw.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -97,6 +97,18 @@ void ESolver_SDFT_PW::eachiterfinish(int iter)
}
void ESolver_SDFT_PW::afterscf(const int istep)
{
// save charge difference into files for charge extrapolation
if (GlobalV::CALCULATION != "scf")
{
this->CE.save_files(istep,
GlobalC::ucell,
#ifdef __MPI
this->pw_big,
#endif
this->pelec->charge,
&this->sf);
}

if(GlobalV::out_chg > 0)
{
for(int is=0; is<GlobalV::NSPIN; is++)
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10 changes: 5 additions & 5 deletions tests/integrate/183_PW_MD_SDFT_10S/result.ref
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Original file line number Diff line number Diff line change
@@ -1,5 +1,5 @@
etotref -325.9620844050852
etotperatomref -162.9810422025
totalforceref 5.845306
totalstressref 2118.104645
totaltimeref +6.6991
etotref -325.9634101970396
etotperatomref -162.9817050985
totalforceref 5.935670
totalstressref 2117.931975
totaltimeref +1.7343
10 changes: 5 additions & 5 deletions tests/integrate/183_PW_MD_SDFT_5D10S/result.ref
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Original file line number Diff line number Diff line change
@@ -1,5 +1,5 @@
etotref -321.3106144709864
etotperatomref -160.6553072355
totalforceref 4.231022
totalstressref 2049.873553
totaltimeref +5.7928
etotref -321.3172324016796
etotperatomref -160.6586162008
totalforceref 4.252426
totalstressref 2050.529177
totaltimeref +1.5023
10 changes: 5 additions & 5 deletions tests/integrate/183_PW_MD_SDFT_ALL/result.ref
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Original file line number Diff line number Diff line change
@@ -1,5 +1,5 @@
etotref -227.9076422621504
etotperatomref -113.9538211311
totalforceref 0.506056
totalstressref 42595.617093
totaltimeref +5.1337
etotref -227.9095962344375
etotperatomref -113.9547981172
totalforceref 0.486750
totalstressref 42594.627201
totaltimeref +4.4362