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Ultrasoft pseudopotentials#3122

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Qianruipku merged 34 commits intodeepmodeling:developfrom
YuLiu98:ultrasoft
Nov 3, 2023
Merged

Ultrasoft pseudopotentials#3122
Qianruipku merged 34 commits intodeepmodeling:developfrom
YuLiu98:ultrasoft

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@YuLiu98 YuLiu98 commented Oct 31, 2023 •
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  • Have you linked an issue with this 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 #3121

What's changed?

  • add a class named PW_Basis_Sup, which is used to generate dense grids based on smooth girds.
  • implement the energy, force, and stress calculations of USPP based on PW basis sets
  • add a high-frequency simple charge mixing for uspp
  • interpolate effective potentials from dense grids to smooth grids, which is used to diagonalization

YuLiu98 added 23 commits October 10, 2023 15:54
@YuLiu98
Feature: new_q
d01a971
@YuLiu98
Feature: newd
f04e801
@YuLiu98
Feature: add para double_grid
9f26423
@YuLiu98
Feature: PW_Basis_Sup class
0c5a2b5
@YuLiu98
Merge branch 'develop' of https://github.com/deepmodeling/abacus-develop
4ebf2bf 
 into ultrasoft
@YuLiu98
Feature: interpolate_vrs()
0e06ae9
@YuLiu98
Refactor: class PW_Basis_Sup
5e4285a
@YuLiu98
Feature: charge mixing for uspp
e8de727
@YuLiu98
Feature: smooth veff and vofk
60f0f8f
@YuLiu98
Feature: spsi function
cbb47b7
@YuLiu98
Merge branch 'develop' of https://github.com/deepmodeling/abacus-develop
b497450 
 into ultrasoft
@YuLiu98
Fix: spsi
aa56c53
@YuLiu98
Feature: add rho of uspp part
c56ce61
@YuLiu98
Merge branch 'develop' of https://github.com/deepmodeling/abacus-develop
68b7e17 
 into ultrasoft
@YuLiu98
Feature: enable energy calculation of uspp
a4718f9
@YuLiu98
Fix: inconsistent atomic rho with qe
3e98032
@YuLiu98
Merge branch 'develop' of https://github.com/deepmodeling/abacus-develop
e6dcc23 
 into ultrasoft
@YuLiu98
Fix: enable odd number for kkbeta
6f4daa4
@YuLiu98
Feature: cal force in uspp
96f3680
@YuLiu98
Fix: mpi bug in force_us
ff348f0
@YuLiu98
Featrue: stress calculation of uspp in pw
00aa347
@YuLiu98
Merge branch 'develop' of https://github.com/deepmodeling/abacus-develop
c3f1e7c 
 into ultrasoft
@YuLiu98
Test: update unit tests
97bf69e
@YuLiu98 YuLiu98 closed this Oct 31, 2023
@YuLiu98 YuLiu98 reopened this Oct 31, 2023
@YuLiu98 YuLiu98 marked this pull request as draft October 31, 2023 03:46
@YuLiu98 YuLiu98 marked this pull request as ready for review October 31, 2023 07:55
Qianruipku
Qianruipku reviewed Nov 2, 2023
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Qianruipku
Qianruipku reviewed Nov 2, 2023
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Qianruipku
Qianruipku reviewed Nov 2, 2023
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Qianruipku
Qianruipku requested changes Nov 2, 2023
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@Qianruipku Qianruipku left a comment •
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Please update documents about USPP

@Qianruipku Qianruipku merged commit 365fb4a into deepmodeling:develop Nov 3, 2023
@YuLiu98 YuLiu98 deleted the ultrasoft branch November 5, 2023 05:10
@denghuilu denghuilu mentioned this pull request Nov 9, 2023
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@Zhuxuegang2022 Zhuxuegang2022 mentioned this pull request Nov 22, 2023
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@Qianruipku Qianruipku Qianruipku approved these changes

@denghuilu denghuilu Awaiting requested review from denghuilu

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Ultrasoft pseudopotentials support in pw basis

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