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[pre-commit.ci lite] apply automatic fixes
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source/module_esolver/esolver_ks_lcao.cpp

Lines changed: 2 additions & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -1052,7 +1052,8 @@ void ESolver_KS_LCAO<TK, TR>::after_scf(UnitCell& ucell, const int istep)
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if ( PARAM.inp.rdmft == true ) // rdmft, added by jghan, 2024-10-17
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{
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ModuleBase::matrix occ_number_ks(this->pelec->wg);
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for(int ik=0; ik < occ_number_ks.nr; ++ik) { for(int inb=0; inb < occ_number_ks.nc; ++inb) occ_number_ks(ik, inb) /= this->kv.wk[ik]; }
1055+
for(int ik=0; ik < occ_number_ks.nr; ++ik) { for(int inb=0; inb < occ_number_ks.nc; ++inb) { occ_number_ks(ik, inb) /= this->kv.wk[ik];
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}}
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this->rdmft_solver.update_elec(occ_number_ks, *(this->psi));
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//initialize the gradients of Etotal on occupation numbers and wfc, and set all elements to 0.

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