Commit 0e094f6
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fix(dftu): resolve conflict between yukawa_potential and uramping (#7369)
1. Add check_value callback to yukawa_potential to error out when
both yukawa_potential and uramping are enabled simultaneously
2. Skip uramping_update() when Yukawa is enabled (U calculated directly
from charge density every iteration)
3. Return true from u_converged() when Yukawa is enabled (U is
self-consistently calculated, no ramping convergence needed)1 parent e99d344 commit 0e094f6
2 files changed
Lines changed: 18 additions & 0 deletions
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- source_io/module_parameter
- source_lcao/module_dftu
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