v3.2.5
Feature:
- add the output of E_KS(sigma->0) by @Chentao168 in deepmodeling#2571
- Add get_value and inner_most_ptr method for container by @denghuilu in deepmodeling#2620
Refactor
- use rho/kin_r rather than Charge in Gint_inout interface by @maki49 in deepmodeling#2591
- move GlobalC::GridD from global_fp.h to sltk_grid_driver.h by @hongriTianqi in deepmodeling#2584
- new class "RadialSet" and "AtomicRadials" for module_nao by @jinzx10 in deepmodeling#2585
- move write_potential to ModuleIO by @hongriTianqi in deepmodeling#2582
- output efermi in pw basis by @YuLiu98 in deepmodeling#2604
- new class "BetaRadials" and "RadialCollection" for module_nao by @jinzx10 in deepmodeling#2610
- Add an unified function to output SCF convergence and fermi energy by @pxlxingliang in deepmodeling#2618
- Remove unnecessary template variables from module esolver. by @denghuilu in deepmodeling#2621
- remove "using namespace std" to avoid namespace pollution by @Satinelamp in deepmodeling#2644
Bug fix
- an error message in symmetry by @maki49 in deepmodeling#2594
- bug that scf executes relax_step by @Qianruipku in deepmodeling#2595
- RPA_LRI::cal_postSCF_exx() by @PeizeLin in deepmodeling#2598
- recover c++11 compatibility of module_nao by @jinzx10 in deepmodeling#2599
- compiling warning by both Intel and GNU compilers by @dyzheng in deepmodeling#2609
- optimized printing of start magnetization by @dyzheng in deepmodeling#2605
- set bessel_nao_rcut as rcut by @YuLiu98 in deepmodeling#2625
- fix error of Tensor::inner_most_ptr function by @denghuilu in deepmodeling#2637
Test
- UnitTest for dnrm2 by @SeptemberMy in deepmodeling#2590
- UnitTest for module_tddft by @lyb9812 in deepmodeling#2580
- add module_io/bessel_basis unit test by @kirk0830 in deepmodeling#2614
- add a CI test for out_mat_t and out_mat_dh by @hongriTianqi in deepmodeling#2613
Docs
- Update faq.md by @ouqi0711 in deepmodeling#2581
- update phonopy doc by @1041176461 in deepmodeling#2603
- update documentation of input parameters for four parts by @dyzheng in deepmodeling#2530
- small fix in the description of exx paras by @maki49 in deepmodeling#2623
- fix the installation of ase by @Chentao168 in deepmodeling#2624
Full Changelog: v3.2.4...v3.2.5