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linpeizePeizeLin
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fix bug in Pseudopot_upf::set_empty_element() (#6423)
Co-authored-by: linpz <[email protected]>
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source/source_cell/read_pp.cpp

Lines changed: 9 additions & 16 deletions
Original file line numberDiff line numberDiff line change
@@ -399,22 +399,15 @@ int Pseudopot_upf::average_p(const double& lambda, Atom_pseudo& pp)
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void Pseudopot_upf::set_empty_element(Atom_pseudo& pp)
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{
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pp.zv = 0;
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for(int ir=0; ir<pp.mesh; ++ir)
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{
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pp.vloc_at[ir] = 0;
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}
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for(int i=0; i<pp.nbeta; ++i)
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{
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for(int j=0; j<pp.nbeta; ++j)
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{
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pp.dion(i,j) = 0;
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}
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}
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for(int ir=0; ir<pp.mesh; ++ir)
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{
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pp.rho_at[ir] = 0;
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}
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return;
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for(double &value : pp.vloc_at)
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{ value = 0; }
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for(double &value : pp.rho_atc)
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{ value = 0; }
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for(double &value : pp.rho_at)
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{ value = 0; }
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pp.chi.zero_out();
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pp.dion.zero_out();
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pp.betar.zero_out();
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}
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/**

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