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Commit c3f6356

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dyzheng
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Fix: mixing_dftu error
1 parent 7bb6fd6 commit c3f6356

1 file changed

Lines changed: 3 additions & 3 deletions

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source/module_hamilt_lcao/module_dftu/dftu_pw.cpp

Lines changed: 3 additions & 3 deletions
Original file line numberDiff line numberDiff line change
@@ -200,11 +200,11 @@ void DFTU::cal_occ_pw(const int iter, const void* psi_in, const ModuleBase::matr
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const int fold = GlobalV::NSPIN == 4 ? 4 : 1;
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const int size = (2 * target_l + 1) * (2 * target_l + 1);
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Parallel_Reduce::reduce_double_allpool(GlobalV::KPAR, GlobalV::NPROC_IN_POOL, this->locale[iat][target_l][0][0].c, size * fold);
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//save locale matrix for this iat to uom_save
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if(this->uom_save.size() != 0)
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//save locale matrix for this iat to uom_array
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if(this->uom_array.size() != 0)
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for(int mm=0;mm<size*fold;mm++)
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{
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this->uom_save[eff_pot_pw_index[iat]+mm] = this->locale[iat][target_l][0][0].c[mm];
207+
this->uom_array[eff_pot_pw_index[iat]+mm] = this->locale[iat][target_l][0][0].c[mm];
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}
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if(GlobalV::NSPIN == 2)
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{

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