DFT+U #25
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DFT+U #25
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dyzheng
referenced
this pull request
in deepmodeling/abacus-develop
May 5, 2021
merge into deepmodeling * 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 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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Fix bug of stress calculation; delete lscc.f