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Feature: support control on precison of charge cube output#4958

Merged
mohanchen merged 7 commits intodeepmodeling:developfrom
kirk0830:out-chg-precision
Aug 16, 2024
Merged

Feature: support control on precison of charge cube output#4958
mohanchen merged 7 commits intodeepmodeling:developfrom
kirk0830:out-chg-precision

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@kirk0830 kirk0830 commented Aug 14, 2024

Reminder

  • Have you linked an issue with this pull request?
  • Have you added adequate unit tests and/or case tests for your pull request?
  • Have you noticed possible changes of behavior below or in the linked issue?
  • Have you explained the changes of codes in core modules of ESolver, HSolver, ElecState, Hamilt, Operator or Psi? (ignore if not applicable)

Linked Issue

Fix #3456

Unit Tests and/or Case Tests for my changes

  • A unit test is added for each new feature or bug fix.

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)
img_v3_02do_5e912a85-378d-4150-a6fc-3b9ced78a72g
start from charge cube file with precision 3 (before this PR, with init_chg file and out_chg 1 10):
img_v3_02do_c4e9ceba-f389-4040-b467-cb49397fc4fg
start from charge cube file with precision 10 (with init_chg file):
img_v3_02do_9995cb65-29e3-403b-a93b-9a81bdeaf86g

Any changes of core modules? (ignore if not applicable)

  • Example: I have added a new virtual function in the esolver base class in order to ...

@kirk0830 kirk0830 marked this pull request as draft August 14, 2024 02:20
@kirk0830 kirk0830 marked this pull request as ready for review August 14, 2024 05:42
@mohanchen mohanchen added the Input&Output Suitable for coders without knowing too many DFT details label Aug 14, 2024
@mohanchen mohanchen merged commit 3d44f1f into deepmodeling:develop Aug 16, 2024
@kirk0830 kirk0830 deleted the out-chg-precision branch August 30, 2024 03:03
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