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Merge recent changes on master#2

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amcadmus merged 84 commits intodeepmodeling:masterdeepmodeling/abacus-develop:masterfrom abacusmodeling:masterabacusmodeling/abacus-develop:masterCopy head branch name to clipboardApr 22, 2021

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Commits

Commits on Mar 25, 2021

• add comments in LOOPcell and LOOP_ions

  mohanchen

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Commits on Mar 26, 2021

• update ions.cpp output in cell-relax

  dyzheng

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Commits on Mar 27, 2021

• Merge branch 'master' of https://github.com/abacusmodeling/abacus-develop

  mohanchen

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• add comments in ORB_nonlocal

  mohanchen

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Commits on Mar 28, 2021

• add comment in gint_k

  mohanchen

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Commits on Mar 30, 2021

• fixed bug in SOC and banned hpseps+gamma_only line

  dyzheng

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• add comments in LCAO_gen_fixedH

  mohanchen

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• Merge branch 'master' of https://github.com/abacusmodeling/abacus-develop

  mohanchen

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Commits on Mar 31, 2021

• modify h_psi to make it able to calculate all bands in one time

  Qianruipku

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• add ORB_api in src_external

  mohanchen

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Commits on Apr 1, 2021

• update ORB_api and modifies related files in ABACUS

  mohanchen

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• 1. add OpenMP in PW_Basis::setup_structure_factor

  PeizeLin

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• Merge branch 'master' of https://github.com/abacusmodeling/abacus-develop

  PeizeLin

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• fix a bug in schmit_orth which results from commit e647aa9

  Qianruipku

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• update ORB files

  mohanchen

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• delete usage of tools.h in ORB_gaunt_table

  mohanchen

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Commits on Apr 2, 2021

• 1. delete unnecessary header files included in class Sph_Bessel_Recursive

  PeizeLin

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• Merge

  Qianruipku

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• Merge pull request #12 from mohanchen/master

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• add lat0 parameter in ORB_control::set_orb_tables subroutine to minimize global variables

  mohanchen

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• Merge branch 'master' of https://github.com/abacusmodeling/abacus-develop

  mohanchen

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• modify ORB_table_beta.cpp and ORB_table_beta.h

  mohanchen

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Commits on Apr 3, 2021

• set ntype as an input parameter

  mohanchen

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• keep eliminating global variables in ORB files

  mohanchen

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• keep eliminating global variables in ORB

  mohanchen

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• add math_integral class

  mohanchen

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• delete SimpsonIntegrals in Mathzone, use the one in src_global/math_integral.h instead

  mohanchen

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• some files haven't be successfully submitted in reading descriptor

  maki49

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• Merge pull request #13 from maki49/master

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  mohanchen

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• make Exx_Abfs::Lmax as an input for ORB module

  mohanchen

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• fix a bug in h_psi for NSPIN!=4

  Qianruipku

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• out lcao-line descriptor

  maki49

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• Merge pull request #14 from mohanchen/master

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• Merge pull request #15 from maki49/master

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  mohanchen

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• add new input parameter read_file_dir

  dyzheng

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Commits on Apr 5, 2021

• eliminate inclusion of global files in ORB* files

  mohanchen

  committed
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• add __NORMAL option in complex to avoid linking to lapack in some cases

  mohanchen

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• update matrix to make connecting to lapack unnecessary

  mohanchen

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Commits on Apr 6, 2021

• update of ORB files

  mohanchen

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• optimize src_lcao/LCAO_gen_fixedH.cpp

  mohanchen

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• delete useless variable itia* in ORB_read

  mohanchen

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• Merge pull request #16 from YuLiu98/master

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  mohanchen

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• delete nkb variable in ORB_read, the variable has been defined in ppcell.nkb

  mohanchen

  committed
  70bcce0

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• Merge branch 'master' of https://github.com/abacusmodeling/abacus-develop

  mohanchen

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• add GRID_api in src_external

  mohanchen

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  220a616

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• fixed bug in cell-relax, start refactor after_vc part

  dyzheng

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• Merge pull request #1 from abacusmodeling/master

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  YuLiu98

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• fix a segfault in src_lcao/LCAO_gen_fixedH.cpp

  mohanchen

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• Merge pull request #17 from YuLiu98/master

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  mohanchen

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• delte NEW_DM global variable, use INPUT.new_dm instead, this will be modified further in future

  mohanchen

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• add some comments in ylm and ORB_gen_tables

  mohanchen

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Commits on Apr 7, 2021

• fixed a bug in FORCE&&STRESS, but this part still puzzling

  dyzheng

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• refactor some repete codes in Unitcell

  dyzheng

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Commits on Apr 8, 2021

• update grid base

  mohanchen

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• Merge branch 'master' of https://github.com/abacusmodeling/abacus-develop

  mohanchen

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• seems a bug in src_lcao/LCAO_gen_fixedH.cpp when multiple cores are parallel

  YuLiu98

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• Merge pull request #18 from YuLiu98/master

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  mohanchen

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• 1. add BSSE for lcao

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  PeizeLin

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• Merge branch 'bsse'

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Commits on Apr 9, 2021

• Merge branch 'master' of https://github.com/abacusmodeling/abacus-develop

  mohanchen

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• fixed nspin=2 bug

  dyzheng

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Commits on Apr 10, 2021

• fix bugs in lcao-line descriptor

  maki49

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Commits on Apr 11, 2021

• Merge pull request #19 from maki49/master

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  mohanchen

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• updates of ORB codes

  mohanchen

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  2e306ab

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• fix ORB_gen_tables conflicts

  mohanchen

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  b462c01

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• revert

  maki49

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• Merge pull request #21 from maki49/master

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  mohanchen

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Commits on Apr 12, 2021

• fix a bug about no initialization of variable

  mohanchen

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Commits on Apr 14, 2021

• DFT+U stress

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• Delete lscc.f

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• Merge pull request #22 from 80610702-git/master

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  dyzheng

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Commits on Apr 16, 2021

• Revert "DFT+U"

  dyzheng

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• Merge pull request #24 from abacusmodeling/revert-22-master

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  dyzheng

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• fix a bug when the pseudopotential dir is incorrect

  mohanchen

  committed
  deb8acf

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• delete ucell.lmax in ORB*

  mohanchen

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• set ORB parameters in ORB codes, not through global variables

  mohanchen

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Commits on Apr 17, 2021

• Merge branch 'master' of https://github.com/abacusmodeling/abacus-develop

  mohanchen

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• 1. fix bug of flag_empty_element

  PeizeLin

  committed
  d4705f2

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• Merge branch 'master' of https://github.com/abacusmodeling/abacus-develop

  PeizeLin

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• 1. delete testing header file

  PeizeLin

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Commits on Apr 20, 2021

• fixed bug of relax

  dyzheng

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Commits on Apr 21, 2021

• 1. add Matrix3::Zero()

  PeizeLin

  committed
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• 1. fix bug in Vdwd2::cal_stress()

  PeizeLin

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• DFT+U (#25)

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