Skip to content

Commit 46b0da1

Browse files
linpeizePeizeLin
andauthored
fix bug in Pseudopot_upf::set_empty_element() (#6424)
Co-authored-by: linpz <[email protected]>
1 parent e84abb4 commit 46b0da1

File tree

1 file changed

+9
-16
lines changed

1 file changed

+9
-16
lines changed

source/module_cell/read_pp.cpp

Lines changed: 9 additions & 16 deletions
Original file line numberDiff line numberDiff line change
@@ -385,22 +385,15 @@ int Pseudopot_upf::average_p(const double& lambda, Atom_pseudo& pp)
385385
void Pseudopot_upf::set_empty_element(Atom_pseudo& pp)
386386
{
387387
pp.zv = 0;
388-
for(int ir=0; ir<pp.mesh; ++ir)
389-
{
390-
pp.vloc_at[ir] = 0;
391-
}
392-
for(int i=0; i<pp.nbeta; ++i)
393-
{
394-
for(int j=0; j<pp.nbeta; ++j)
395-
{
396-
pp.dion(i,j) = 0;
397-
}
398-
}
399-
for(int ir=0; ir<pp.mesh; ++ir)
400-
{
401-
pp.rho_at[ir] = 0;
402-
}
403-
return;
388+
for(double &value : pp.vloc_at)
389+
{ value = 0; }
390+
for(double &value : pp.rho_atc)
391+
{ value = 0; }
392+
for(double &value : pp.rho_at)
393+
{ value = 0; }
394+
pp.chi.zero_out();
395+
pp.dion.zero_out();
396+
pp.betar.zero_out();
404397
}
405398

406399
/**

0 commit comments

Comments
 (0)