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Feature: enable three different precision levels for variable-cell MD #2123

Merged
merged 22 commits into from
Mar 23, 2023
Merged

Feature: enable three different precision levels for variable-cell MD #2123

merged 22 commits into from
Mar 23, 2023

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YuLiu98
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@YuLiu98 YuLiu98 commented Mar 22, 2023 •
edited by dyzheng
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  1. enable three different precision levels for variable-cell MD, only for pw if md_prec_level is set to 2.
  2. reset ig_gge0 when reinit FFT.
  3. update first_half() and second_half() of md.
  4. delete useless functions and variables in unitcell.h.
  5. refactor second-order method: using direct movement instead of cartesian movement.
  6. refactor old relax method: remove pos and pos_p.
  7. fix bug: nan when t_first is set to 0.
  8. fix bug: some variables are not bcasted in bcast_atom().

@YuLiu98
Refactor: enable call Parallel_Grid::init() again
5f186a2
@YuLiu98
Feature: add init_after_vc in esolver
665f0f3
@YuLiu98
Feature: add a para to control md prec level
845f5c1
@YuLiu98
Feature: enable pw basis vc-md
fb06439
@YuLiu98
Fix: fix original vc-md
e66c3bb
@YuLiu98
Merge branch 'develop' of https://github.com/deepmodeling/abacus-develop
09ff88c 
 into vc-md
@YuLiu98
Fix: reset ig_gge0 when reinit FFT
3bfb555
@YuLiu98
Feature: update esolver_lcao
2ca2a60
@YuLiu98
Merge branch 'develop' of https://github.com/deepmodeling/abacus-develop
c8c3570 
 into vc-md
@YuLiu98
Feature: enable reference cell for vc-md
72dc907
@YuLiu98
Refactor: delete useless functions and variables
e115cc4
@YuLiu98
Refactor: update first_half and second_half
a8f3ae3
@YuLiu98
Merge branch 'develop' of https://github.com/deepmodeling/abacus-develop
ab6665b 
 into vc-md
@YuLiu98
Fix: fix bug in update_vel()
12f224d
@YuLiu98
Test: update unit tests
a2d25ee
@YuLiu98
Refactor: refactor second-order method
0795e51
@YuLiu98 YuLiu98 marked this pull request as draft March 22, 2023 10:22
@YuLiu98 YuLiu98 marked this pull request as ready for review March 22, 2023 14:31
@dyzheng
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dyzheng commented Mar 23, 2023

Please pull latest commit and solve conflicts

@YuLiu98
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YuLiu98 commented Mar 23, 2023

Please pull latest commit and solve conflicts

OK，I have done it.

@dyzheng dyzheng merged commit ba8c4fd into deepmodeling:develop Mar 23, 2023
@YuLiu98 YuLiu98 deleted the vc-md branch March 24, 2023 00:39
@YuLiu98 YuLiu98 mentioned this pull request Mar 26, 2023
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@dyzheng dyzheng dyzheng approved these changes

@wenfei-li wenfei-li Awaiting requested review from wenfei-li

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@YuLiu98 @dyzheng