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refactor potential and add DELETE_MUL_PTR() #25

Merged
merged 4 commits into from
May 9, 2021
Merged

refactor potential and add DELETE_MUL_PTR() #25

merged 4 commits into from
May 9, 2021

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PeizeLin
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@PeizeLin PeizeLin commented May 9, 2021

  1. add std::move in return of H_XC_pw and Potential_Libxc
  2. refactor Ylm::sph_harm()
  3. add DELETE_MUL_PTR() and FREE_MUL_PTR() in src_global/global_function.h

@mohanchen mohanchen merged commit e9474ee into deepmodeling:master May 9, 2021
dyzheng added a commit that referenced this pull request May 15, 2021
@dyzheng @amcadmus
@Qianruipku @mohanchen @PeizeLin @maki49 @YuLiu98 @80610702-git @1041176461
Reconstruction MD: (#35)
ca011a5 
* update (#2)

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

* add ORB_api in src_external

* update ORB_api and modifies related files in ABACUS

* 1. add OpenMP in PW_Basis::setup_structure_factor

* fix a bug in schmit_orth which results from commit e647aa9

* update ORB files

* delete usage of tools.h in ORB_gaunt_table

* 1. delete unnecessary header files included in class Sph_Bessel_Recursive

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

* modify ORB_table_beta.cpp and ORB_table_beta.h

* set ntype as an input parameter

* keep eliminating global variables in ORB files

* keep eliminating global variables in ORB

* add math_integral class

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

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

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

* fix a bug in h_psi for NSPIN!=4

* out lcao-line descriptor

* add new input parameter read_file_dir

* eliminate inclusion of global files in ORB* files

* add __NORMAL option in complex to avoid linking to lapack in some cases

* update matrix to make connecting to lapack unnecessary

* update of ORB files

* optimize src_lcao/LCAO_gen_fixedH.cpp

* delete useless variable itia* in ORB_read

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

* add GRID_api in src_external

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

* fix a segfault in src_lcao/LCAO_gen_fixedH.cpp

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

* add some comments in ylm and ORB_gen_tables

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

* refactor some repete codes in Unitcell

* update grid base

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

* 1. add BSSE for lcao
	1.1 src_pw/pseudopot_upf.h
	1.2 src_pw/pseudopot_upf.cpp
	1.3 src_pw/atom_pseudo.h
	1.4 src_io/read_atoms.cpp
	1.5 src_io/read_pseudopot.cpp
	1.6 src_pw/charge.cpp

2. refactor Charge::atomic_rho()
	2.1 src_pw/charge.cpp

* fixed nspin=2 bug

* fix bugs in lcao-line descriptor

* fix ORB_gen_tables conflicts

* revert

* fix a bug about no initialization of variable

* DFT+U stress

Fix bug of stress of DFT+U; Change fortran code lscc.f90 to C++

* Delete lscc.f

* Revert "DFT+U"

* fix a bug when the pseudopotential dir is incorrect

* delete ucell.lmax in ORB*

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

* 1. fix bug of flag_empty_element

* 1. delete testing header file

* fixed bug of relax

* 1. add Matrix3::Zero()

* 1. fix bug in Vdwd2::cal_stress()

* DFT+U (#25)

* DFT+U

fix the problem of dftu_relax.h header file

* DFT+U

Fix bug in stress calculation; delete lscc.f

* Update README

* avoid using INPUT.descriptor

* update soc class for non-local pseudopotential initial

* 1. add bcast flag_empty_element in Atom::bcast_atom()

* update reader of upf ONCV pseudopotential

* eliminate INPUT.descriptor in ORB codes

* cleanup some .h files

* update formats in ORB

* update ORB_gen_tables

* delete Coefficient_D in ORB_nonlocal

* keep cleaning ORB_nonlocal

* keep cleaning ORB

* add __OPENMP option for openmp codes

* update ORB codes

* add parameter in set_orb

* keep on updating ORB

* delete a useless variable in ORB_read

* delte a useless function in ORB_read

* add MY_RANK as an input parameter for ORB module

* add two variables in set_orb

* update ORB

* update file pointers in ORB

* add correct warning when the orbital files cannot be found

* ready for reconstruction of nchi array for ORB module

* update some formats in pdiag_double

* extract common parts in 'Read_PAO' and 'Read_Descriptor' to function 'read_orb_file'

* 1. fix bug of operator*(const double&, const Matrix3&)
2. delete default parameters in Matrix3()

* 1. delete Matrix3::Reset()

* Update README

* reformat some pseudopotential codes

* delete pseudo_us class

* merge pseudo_atom and pseudo_h classes to pseudo_nc

* update pseudo_nc

* update ORB include files

* change pseudopot_cell_vl and _vnl to more appropriate names, namely, VL_in_pw and VNL_in_pw, respectively

* divide pseudopot_upf to two files

* change read_pseudopot to read_cell_pseudopots

* divide read_pseudopotentials to three formats: upf100 stands for version of upf, upf201 stands for upf.2.0.1, and vwr

* add vdwd3

Co-authored-by: Han Wang <amcadmus@gmail.com>
Co-authored-by: qianrui <Terry_Liu@pku.edu.cn>
Co-authored-by: mohan <mohan.chen.chen.mohan@gmail.com>
Co-authored-by: linpz <linpz@mail.ustc.edu.cn>
Co-authored-by: maki49 <1579492865@qq.com>
Co-authored-by: Yu Liu <77716030+YuLiu98@users.noreply.github.com>
Co-authored-by: YuLiu <liuyu@stu.pku.edu.cn>
Co-authored-by: 80610702-git <quxin@mail.ustc.edu.cn>
Co-authored-by: Quxin <78459762+80610702-git@users.noreply.github.com>
Co-authored-by: jiyuyang <jiyuyang@mail.ustc.edu.cn>

* Revert "update (#2)" (#4)

This reverts commit 14b481f.

* fixed bug in stress-ewald

* reconstruction MD

* debug of merge before

* add FIRE option: md_mdtype = -1

Co-authored-by: Han Wang <amcadmus@gmail.com>
Co-authored-by: qianrui <Terry_Liu@pku.edu.cn>
Co-authored-by: mohan <mohan.chen.chen.mohan@gmail.com>
Co-authored-by: linpz <linpz@mail.ustc.edu.cn>
Co-authored-by: maki49 <1579492865@qq.com>
Co-authored-by: Yu Liu <77716030+YuLiu98@users.noreply.github.com>
Co-authored-by: YuLiu <liuyu@stu.pku.edu.cn>
Co-authored-by: 80610702-git <quxin@mail.ustc.edu.cn>
Co-authored-by: Quxin <78459762+80610702-git@users.noreply.github.com>
Co-authored-by: jiyuyang <jiyuyang@mail.ustc.edu.cn>
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@PeizeLin @mohanchen