Release v3.6.1 · deepmodeling/abacus-develop

What's Changed

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

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

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

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

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

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