v3.2.4

What's Changed

Refactor

• Add scf_thr_type to choose the convergence criterion of scf calculation. by @sunliang98 in deepmodeling#2470
• add getter functions for elecstate energy terms by @hongriTianqi in deepmodeling#2480
• new class "NumericalRadial" for numerical radial functions by @jinzx10 in deepmodeling#2471
• remove GlobalCs: bigpw, rhopw from module_gint and GridT entirely by @maki49 in deepmodeling#2485
• add an interface function for LCAO_deepks by @hongriTianqi in deepmodeling#2517
• simplify out_dos logic in esolver_ks_lcao by @hongriTianqi in deepmodeling#2519
• remove GlobalC in module_hamilt_lcao by @haozhihan in deepmodeling#2529
• remove part of Global classes by @Qianruipku in deepmodeling#2537
• EXX: pack EXX-process to Exx_LRI_Interface and remove GlobalC::exx_lri by @maki49 in deepmodeling#2542
• rename ienvelope and istate to get_wf and get_pchg by @YuLiu98 in deepmodeling#2548
• more boundary condition support for cubic spline by @jinzx10 in deepmodeling#2540
• move cal_nelec from class Charge to UnitCell by @hongriTianqi in deepmodeling#2575
• add an output interface class by @hongriTianqi in deepmodeling#2562

Bug fix

• bug fixed for bandgap output in nupdown=1 case by @ouqi0711 in deepmodeling#2494
• correct the date of commit outputted in log by @pxlxingliang in deepmodeling#2502
• somewhere produces unnecessary warnings in complile by @maki49 in deepmodeling#2536
• bugs in NAO generation by @YuLiu98 in deepmodeling#2555
• correct the file name in examples/XXX/XXX/run.sh by @pxlxingliang in deepmodeling#2566
• abacus hang when nbands < ncpu by @Satinelamp in deepmodeling#2557
• fix readthedocs searching by @caic99 in deepmodeling#2499

Test

• add integrate tests for exx by @PeizeLin in deepmodeling#2478
• add integrate tests for exx by @PeizeLin in deepmodeling#2484
• Add Unit test for elecstate_energy.cpp by @hongriTianqi in deepmodeling#2486
• add unit test for elecstate_pw.cpp by @hongriTianqi in deepmodeling#2477
• add unit test for pot_base class by @hongriTianqi in deepmodeling#2491
• add unit test for potential_new.cpp by @hongriTianqi in deepmodeling#2495
• update result.ref due to the change of iweight function by @YuLiu98 in deepmodeling#2553
• add unit test for charge.cpp by @hongriTianqi in deepmodeling#2527
• UnitTest for SetMixing by @SeptemberMy in deepmodeling#2560
• add CI cases for kinetic energy density output by @hongriTianqi in deepmodeling#2572
• add an issue template for tests by @caic99 in deepmodeling#2579

Docs and sample jobs

• Update the parameters about Electronic Structure and OFDFT. by @sunliang98 in deepmodeling#2505
• update parameters in the relax module by @Liu-RX in deepmodeling#2507
• update parameters in SDFT and conductivities by @Qianruipku in deepmodeling#2510
• update the description of System variables in input-main.md by @haozhihan in deepmodeling#2521
• update the description of VDW parameters in input-main.md by @pxlxingliang in deepmodeling#2518
• change positions of unit and default in relax module of input-main.md by @Liu-RX in deepmodeling#2514
• modify input parameters for symmetry and Exx by @maki49 in deepmodeling#2503
• update parameters of deepks and implict solvation model by @hongriTianqi in deepmodeling#2504
• update parameters in the output module by @YuLiu98 in deepmodeling#2509
• update parameters in the md module by @YuLiu98 in deepmodeling#2516
• update the parameters about debugging by @denghuilu in deepmodeling#2528
• Update the parameters about DFT+U and Electric field and dipole correction by @lauthirteen in deepmodeling#2506
• Update the docs of TDDFT and ShengBTE, and rename E_demet by @Chentao168 in deepmodeling#2534
• Further update the parameters about Electronic Structure and OFDFT by @sunliang98 in deepmodeling#2515
• update Hybrid functional in docs/advanced/scf/construct_H.md by @PeizeLin in deepmodeling#2538
• update the documentation for NAO-related variables in input by @jinzx10 in deepmodeling#2561
• add explanation of input variable out_dm1 by @wenfei-li in deepmodeling#2568
• update version by @pxlxingliang in deepmodeling#2588

New Contributors

• @lauthirteen made their first contribution in deepmodeling#2506

Full Changelog: v3.2.3...v3.2.4