v3.6.1

What's Changed

Feature

• Add INPUT parameter bands_to_print for LCAO basis set by @AsTonyshment in deepmodeling#3934
• Add a new Davidson iteration method called subspace davidson for pw basis by @haozhihan in deepmodeling#3903
• Enable 'calculation=test_memory" function again by @mohanchen in deepmodeling#3919
• add force and stress output for noncollinear calculation with soc by @hongriTianqi in deepmodeling#3933
• add so-called U-Ramping method to improve DFTU convergence by @WHUweiqingzhou in deepmodeling#3890
• read and write Hexx(R) in CSR format by @maki49 in deepmodeling#3727

Fix

• Bug when kpar > 1, nspin=2, and cell-relax by @Qianruipku in deepmodeling#3957
• Fix mistakes in TDDFT docs by @ESROAMER in deepmodeling#3841
• Fix the hexadecimal output in MD with OFDFT by @sunliang98 in deepmodeling#3896
• Initialize an int variable "nrotkm" in klist.cpp by @randomname23333 in deepmodeling#3908
• Initialize variable "no_use_c4" in bessel_basis.cpp by @Fisheory in deepmodeling#3910
• Initialized some variables in projgen.cpp by @Haerxile in deepmodeling#3905
• Update bessel_basis.cpp by @bot10032 in deepmodeling#3911
• array overreach in psi2rho of uspp by @YuLiu98 in deepmodeling#3961
• change the unit of decay gradient by @hongriTianqi in deepmodeling#3826
• compiling warning in veff_lcao.cpp by @dyzheng in deepmodeling#3901
• delete an extra bracket by @WHUweiqingzhou in deepmodeling#3863
• dos plot for nspin=2 by @1041176461 in deepmodeling#3928
• fix a bug in get_dmk_vector() and make some refactor of get-function by @WHUweiqingzhou in deepmodeling#3893
• initial the file : source/module_ri/RI_2D_Comm.cpp and ABF_Construct by @RobertRainbow in deepmodeling#3898
• initialize some variables by @DylanWRh in deepmodeling#3846
• initialize some variables by @Esperanzalukas in deepmodeling#3904
• initialize some variables by @yang2022i in deepmodeling#3917
• initialize variables by @Zjhjunhao in deepmodeling#3887
• initialized winput::imp_pao = 0 in winput.cpp by @charches in deepmodeling#3897
• llk_initialization of read_atoms.cpp by @Luckken21 in deepmodeling#3900
• memory record for wrapper data in HContainer by @dyzheng in deepmodeling#3962
• potentially uninitialized variables in calculation by @OldDriver233 in deepmodeling#3834
• some variables initialized by @AmengFromCDH in deepmodeling#3858

CI

• Mirror the repository to Gitee by @njzjz-bot in deepmodeling#3952

Docs

• A clearer notification for the easy installation part by @flinky-ai in deepmodeling#3871
• Update description for ESolver by @mohanchen in deepmodeling#3828
• update the default recommended requirements for conda by @caic99 in deepmodeling#3924

Perf

• Improve the performence of dav-subspace method in pw basis by @haozhihan in deepmodeling#3953
• use converged occupation matrix for initial DFTU calculation in MD calculation by @dyzheng in deepmodeling#3837

Refactor

• Improve the C++ code quality by @mohanchen in deepmodeling#3945
• Keep updating esolver and related source files by @mohanchen in deepmodeling#3853
• LCAO refactor step 4 by @mohanchen in deepmodeling#3921
• Refactor LCAO code Step 3 by @mohanchen in deepmodeling#3914
• Refactor LCAO step 2 by @mohanchen in deepmodeling#3874
• Refactoring LCAO codes. by @mohanchen in deepmodeling#3860
• Remove direct references to GlobalV related to function read_cube. by @Cstandardlib in deepmodeling#3824
• Update ORB_atomic.cpp by @aFlyingOctopus in deepmodeling#3835
• Update berryphase.cpp by @Pureorangeade in deepmodeling#3876
• Vector instead of New, changed by Linbo Cao by @RobertRainbow in deepmodeling#3975
• change namespace A::B{} to namespace A{namespace B{}} by @PeizeLin in deepmodeling#3960
• exchange some pointers into vectors by @Zjhjunhao in deepmodeling#3965
• replace with vector by @jwsyzy in deepmodeling#3972

Test

• Save simpson test results to file by @jieli-matrix in deepmodeling#3842
• add unit test of DFTUNew and refactor some code by @dyzheng in deepmodeling#3814
• modify the precision criteria of Simpson algorithm by @jieli-matrix in deepmodeling#3849
• save precision results to file when building unit tests by @jieli-matrix in deepmodeling#3829

New Contributors

• @Cstandardlib made their first contribution in deepmodeling#3824
• @AmengFromCDH made their first contribution in deepmodeling#3858
• @OldDriver233 made their first contribution in deepmodeling#3834
• @Pureorangeade made their first contribution in deepmodeling#3876
• @flinky-ai made their first contribution in deepmodeling#3871
• @aFlyingOctopus made their first contribution in deepmodeling#3835
• @DylanWRh made their first contribution in deepmodeling#3846
• @randomname23333 made their first contribution in deepmodeling#3908
• @Haerxile made their first contribution in deepmodeling#3905
• @Luckken21 made their first contribution in deepmodeling#3900
• @Zjhjunhao made their first contribution in deepmodeling#3887
• @charches made their first contribution in deepmodeling#3897
• @Esperanzalukas made their first contribution in deepmodeling#3904
• @Fisheory made their first contribution in deepmodeling#3910
• @bot10032 made their first contribution in deepmodeling#3911
• @yang2022i made their first contribution in deepmodeling#3917
• @RobertRainbow made their first contribution in deepmodeling#3898
• @njzjz-bot made their first contribution in deepmodeling#3952
• @jwsyzy made their first contribution in deepmodeling#3972

Full Changelog: v3.6.0...v3.6.1