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Fix wavefunction output logic of ks pw #5974

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Merged
merged 2 commits into from
Mar 9, 2025
Merged

Fix wavefunction output logic of ks pw #5974

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6409c3a
Fix #5969: First copy then output in the right order in ks_pw
Cstandardlib Mar 7, 2025
f3f84c5
Merge branch 'develop' into fix-out-wfc-pw
Cstandardlib Mar 7, 2025
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24 changes: 11 additions & 13 deletions source/module_esolver/esolver_ks_pw.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -565,27 +565,25 @@ void ESolver_KS_PW<T, Device>::after_scf(UnitCell& ucell, const int istep, const
//------------------------------------------------------------------
ESolver_KS<T, Device>::after_scf(ucell, istep, conv_esolver);


//------------------------------------------------------------------
// 3) output wavefunctions in pw basis
//------------------------------------------------------------------
if (PARAM.inp.out_wfc_pw == 1 || PARAM.inp.out_wfc_pw == 2)
{
std::stringstream ssw;
ssw << PARAM.globalv.global_out_dir << "WAVEFUNC";
ModuleIO::write_wfc_pw(ssw.str(), this->psi[0], this->kv, this->pw_wfc);
}

//------------------------------------------------------------------
// 4) transfer data from GPU to CPU in pw basis
// a question: the wavefunctions have been output, then the data transfer occurs? mohan 20250302
// 3) transfer data from GPU to CPU in pw basis
//------------------------------------------------------------------
if (this->device == base_device::GpuDevice)
{
castmem_2d_d2h_op()(this->psi[0].get_pointer() - this->psi[0].get_psi_bias(),
this->kspw_psi[0].get_pointer() - this->kspw_psi[0].get_psi_bias(),
this->psi[0].size());
}

//------------------------------------------------------------------
// 4) output wavefunctions in pw basis
//------------------------------------------------------------------
if (PARAM.inp.out_wfc_pw == 1 || PARAM.inp.out_wfc_pw == 2)
{
std::stringstream ssw;
ssw << PARAM.globalv.global_out_dir << "WAVEFUNC";
ModuleIO::write_wfc_pw(ssw.str(), this->psi[0], this->kv, this->pw_wfc);
}

//------------------------------------------------------------------
// 5) calculate band-decomposed (partial) charge density in pw basis
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