Feature: support control on precison of charge cube output#4958
Merged
mohanchen merged 7 commits intodeepmodeling:developfrom Aug 16, 2024
Merged
Feature: support control on precison of charge cube output#4958mohanchen merged 7 commits intodeepmodeling:developfrom
mohanchen merged 7 commits intodeepmodeling:developfrom
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…s-develop into out-chg-precision
mohanchen
reviewed
Aug 14, 2024
Qianruipku
approved these changes
Aug 14, 2024
mohanchen
approved these changes
Aug 16, 2024
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Reminder
Linked Issue
Fix #3456
Unit Tests and/or Case Tests for my changes
What's changed?
Now user can use



out_chg 1 [prec]to control the precision of output. This PR can brings about a enhanced restart behavior, test the example in examples/scf/lcao_Cu:
start from atomic charge (atomic guess with
out_chg 1 3)start from charge cube file with precision 3 (before this PR, with
init_chg fileandout_chg 1 10):start from charge cube file with precision 10 (with
init_chg file):Any changes of core modules? (ignore if not applicable)