v3.5.0

What's Changed

Features:

• Feature: read in wfc from binary file for PW basis by @YuLiu98 in deepmodeling#3338
• Feature: read rho in G space from binary file in qe format by @YuLiu98 in deepmodeling#3303
• Feature: add a new parameter 'mixing_gg0_min' by @WHUweiqingzhou in deepmodeling#3305
• Feature: Building numerical atomic orbitals from spherical Bessel coefficients by @jinzx10 in deepmodeling#3296
• Feature: mixing density and magnetism {mx,my,mz} separately for non-colinear calculation by @WHUweiqingzhou in deepmodeling#3330
• Feature: change default value of smearing from fixed to gauss by @WHUweiqingzhou in deepmodeling#3337
• Feature : implementing PAW force by @wenfei-li in deepmodeling#3306
• Feature: a promising angle mixing method for non-colinear calculations by @WHUweiqingzhou in deepmodeling#3356
• Feature: enable lcao_in_pw function on present version by @kirk0830 in deepmodeling#3057

Refactors:

• Perf: save HR for spin-up and spin-down both in hamilt_lcao.cpp for delta-spin by @dyzheng in deepmodeling#3299
• Refactor: refactor cg interface by @denghuilu in deepmodeling#3293
• Refactor: formatting kpoint information in running_${calculation}.log file and add kpoint reduction information output by @kirk0830 in deepmodeling#3325
• Refactor: add values to hK rather than LM.Hloc in OperatorEXX::contribute_Hk by @maki49 in deepmodeling#3322
• Refactor: Modify the wannier90 interface to support PW and LCAO basis sets. (support nonlinear calculation) by @jingan-181 in deepmodeling#3097
• Refactor: interface between new & old NAO (1/3): NumericalRadial & Numerical_Orbital_Lm by @jinzx10 in deepmodeling#3353
• Refactor: output total pressure by @YuLiu98 in deepmodeling#3360
• Refactor: update toWannier90 interface with psi_initializer_nao by @kirk0830 in deepmodeling#3371

Tests:

• Test: cancel previous runs on new commit pushed by @caic99 in deepmodeling#3288
• Test: modify the reference of 184_PW_BNDKPAR_SDFT_MALL/ALL by @pxlxingliang in deepmodeling#3369

Fixs:

• Fix: bug of PR #3299 by @dyzheng in deepmodeling#3304
• Fix: get_wf with nspin=4 by @dyzheng in deepmodeling#3302
• Fix: fix print Error of nspin with noncolin=1 by @WHUweiqingzhou in deepmodeling#3307
• Fix: cal_ux before init_scf to make first step mag rho consistent by @hongriTianqi in deepmodeling#3308
• Fix: output lambda after lambda_loop by @hongriTianqi in deepmodeling#3317
• Fix: Fix convergence problem of spin-polarized metaGGA calculation for nspin=2 by @WHUweiqingzhou in deepmodeling#3328
• Fix: fix default setting of constrain by @hongriTianqi in deepmodeling#3326
• Fix: delete threshold for weight of bands by @dyzheng in deepmodeling#3345
• Fix: uspp bug caused by kpar>1 by @YuLiu98 in deepmodeling#3342
• Fix: setting the highest required cpp standard version by @caic99 in deepmodeling#3277
• Fix: several bugs exceeded the upper limit of int by @PeizeLin in deepmodeling#3341
• Fix test-warnings related to symmetry by @maki49 in deepmodeling#3355
• Fix: move template LCAO_Matrix::set_mat2d() from LCAO_matrix.cpp to LCAO_matrix.hpp by @PeizeLin in deepmodeling#3354
• Fix: Turn off two confusing warnings by @sunliang98 in deepmodeling#3357
• Fix: add a Waring_Quit if LATTICE_VECTORS is missed in STRU for non-latName case by @WHUweiqingzhou in deepmodeling#3359
• Fix: wrong override in veff_lcao, and some error annotations by @dyzheng in deepmodeling#3367
• Fix: gamma_only label calculating error for DeePKS by @dyzheng in deepmodeling#3375
• Fix: autoset cond_nche in sKG by @Qianruipku in deepmodeling#3372
• Fix: non-hermitian problem of h lambda by @hongriTianqi in deepmodeling#3381
• Fix: mismatch of DM with DeePKS in gamma_only case by @dyzheng in deepmodeling#3387
• Fix: memory leak in Gint by @dyzheng in deepmodeling#3399
• Fix: memory leak in tensor_map by @dyzheng in deepmodeling#3405
• Fxi: fix bug in input_test_para.cpp by @WHUweiqingzhou in deepmodeling#3403
• Fix: set default value of out_wannier_unk to false by @dyzheng in deepmodeling#3411

Docs:

• Doc: correct smearing_sigma in doc by @WHUweiqingzhou in deepmodeling#3312
• Docs: correct some typos in docs. by @WHUweiqingzhou in deepmodeling#3348
• Docs: update docs about charge mixing by @WHUweiqingzhou in deepmodeling#3368
• Docs: add Brief Introduction of the Output Files by @WHUweiqingzhou in deepmodeling#3370
• Docs: correct a typo in contributing.md by @WHUweiqingzhou in deepmodeling#3393

Full Changelog: v3.4.4...v3.5.0