Fix: Support pseudopotential with dense grid #3678
Merged
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Reminder
Linked Issue
Fix #3677
What's changed?
When the radial grid of pseudopotential is too dense, such as 1e-3 in
al_lps.cpi
, therhoatm[0] = pow((rhoatm[2] / rhoatm[1]), 1. / (atom->ncpp.r[2] - atom->ncpp.r[1]));
(line 362 ofmodule_elecstate/module_charge/charge.cpp
) will result in zero, so that the followingrhoatm[0] = rhoatm[1] / rhoatm[0]
results in infinite.I have fixed this issue by
module_elecstate/module_charge/charge.cpp
to avoid above issue.101_PW_lps_pseudopots
and907_OF_LPS
).Any changes of core modules? (ignore if not applicable)