update code format of Exx_LIP #335
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Co-authored-by: dyzheng <[email protected]>
* Refactor: remove useless functions in esolver * add head files * test rapidjson * test
* Use template to reconstruct parse_expression * Feature: output R matrix at each MD step * Modify'matrix_HS' to 'matrix' for R matrix output * Merge branches 'develop' and 'develop' of https://github.com/1041176461/abacus-develop into develop * Fix: modify index in parse_expression * Fix: add regfree for parse_expression * Doc: update phonopy doc * Doc: update phonopy doc * fix tdos plot for nspin=2 * optimize dosplot for nspin=2 * fix legend for dosplot * Refactor: modify exx loop for relax/md * add exx when istep>0 * Update dos.py * Update esolver_sdft_pw.cpp * Update lcao_before_scf.cpp * Update Exx_LRI_interface.h * Update Exx_LRI_interface.hpp * Fix: compile error * Fix: compile error * Fix: change HSE relax/md result.ref for new framework * Fix: compile error * compatible with exx_iter_finish --------- Co-authored-by: jiyuang <[email protected]> Co-authored-by: Qianrui <[email protected]> Co-authored-by: maki49 <[email protected]>
…s found (#5421) * add an input parameter to control the threshold for SCF oscillation * add a function to tell whether SCF oscillates * add a member oscillate_esolver in esolver_ks.h, similar to conv_esolver * add a read-in test for scf_thr_os * add a read-in test for scf_ene_thr * add a new parameter scf_os_ndim and corresponding test * set scf_os_ndim as mixing_ndim if default * add a UnitTest for new function * add some docs and comments * add a new parameter scf_os_stop * use scf_os_stop to control esovler * rename scf_thr_os as scf_os_thr * update the docs of scf_os_thr * add a value-check for scf_os_thr
* Refactor: refactor iter_finish and iter_init * update esolver.h * fix some errors
…e/stress code into operator (#5381) * Refactor&Fix: soc force&stress for LCAO * Fix: nspin2 error * Fix: lack of switch_dmr * Test: add coverage of force/stress for SOC, and delete useless code * [pre-commit.ci lite] apply automatic fixes * Fix&Refactor: error of NSPIN=2 and refactor DensityMatrix class * Fix: reference of forces in Gamma_only cases * [pre-commit.ci lite] apply automatic fixes * Fix: change reference of Gamma-only case and SOC case * Fix: nb2d default error with NSPIN=4 * Fix: delete useless code --------- Co-authored-by: dyzheng <[email protected]> Co-authored-by: pre-commit-ci-lite[bot] <117423508+pre-commit-ci-lite[bot]@users.noreply.github.com>
* Remove deps/LibRI and deps/LibComm * update LibRI and LibComm in cmake * update toolchain LibComm sha256
…`get_wf` (#5431) * Rename folders for consistency with get_pchg and get_wf * Change file CASES_CPU.txt correspondingly
* make chebyshev support GPU * make part of stoiter support GPU * make scf support GPU * add in GPU class implement * fix GPU bug * fix compile * fix bug * fix compile * try fix pytest
* Fix: potential segmentation fault in DFTU force&stress * [pre-commit.ci lite] apply automatic fixes --------- Co-authored-by: pre-commit-ci-lite[bot] <117423508+pre-commit-ci-lite[bot]@users.noreply.github.com>
* Fix warnings * Fix cuda compiling bug * Fix compiling error
* Refactor: runner() of esolver_ks * rename hamilt2density and diag as hamilt2density_single and hamilt2density
…the ecutwfc keyword (#5451) * fixing sigma value in input files and adding comments to ecutwfc keyword * fixing comments in examples using LCAO basis * fixing comments in examples using LCAO basis
…453) * update the default setting for symmetry * modify the unit test for read_input_item_system.cpp * Add support for reading old version HexxR* files. * Code standardization for #include.
* divide charge_mixing.cpp into some files * fix compile error in CI test * add const in allocate_mixing_dmr * initialize pointer with null * initialize the variables and use doxygen-style notes
* fix the R-index mismatch in lr_util_hcontainer * change the test ref * [pre-commit.ci lite] apply automatic fixes --------- Co-authored-by: pre-commit-ci-lite[bot] <117423508+pre-commit-ci-lite[bot]@users.noreply.github.com>
* add the basic func of the file * modify the Makefile * delete file * modify the position of the new fft * modify the Makefile * [pre-commit.ci lite] apply automatic fixes * add the cpu float in the fft floder * change the test file * [pre-commit.ci lite] apply automatic fixes * add the func in test * add the float fft * change ft into ft1 * add the file of the float_define and the device set * delete the memory allocate in the ft * [pre-commit.ci lite] apply automatic fixes * add the Smart Pointer and the logic gate * modify the position of the FFT * change fft_bundle name * save version of the pw_test and single version * fix complie bug and change the fftwf logic * add comments for the fft class * modify the fft name and add comments * modify the Makefile * update the file * update the format * update the shared_ptr * [pre-commit.ci lite] apply automatic fixes --------- Co-authored-by: pre-commit-ci-lite[bot] <117423508+pre-commit-ci-lite[bot]@users.noreply.github.com> Co-authored-by: Mohan Chen <[email protected]>
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