Dfpt csj - #2
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This commit adds the complete framework for a Density Functional Perturbation Theory (DFPT) solver for plane-wave basis set in ABACUS. New files added: - source/source_pw/module_dfpt/dfpt_pw.h/cpp - Main DFPT-PW interface (Pimpl pattern) - source/source_pw/module_dfpt/dfpt_pw_data.h/cpp - PW-specific data container - source/source_pw/module_dfpt/dfpt_pert.h/cpp - Perturbation construction - source/source_pw/module_dfpt/dfpt_stern.h/cpp - Sternheimer equation solver - source/source_pw/module_dfpt/dfpt_rho.h/cpp - First-order density handling - source/source_pw/module_dfpt/dfpt_phon.h/cpp - Phonon/dynamical matrix - source/source_pw/module_dfpt/dfpt_q0.h/cpp - q=0 special handling (dielectric, Born) - source/source_pw/module_dfpt/dfpt_metal.h/cpp - Metal system handling - source/source_pw/module_dfpt/CMakeLists.txt - Module build configuration - source/source_pw/module_dfpt/README.md - Module documentation - source/source_cell/qlist.h/cpp - q-point management - source/source_esolver/esolver_dfpt_pw.h/cpp - DFPT energy solver Modified files: - CMakeLists.txt - Added module_dfpt to target_link_libraries - source/source_pw/CMakeLists.txt - Added module_dfpt subdirectory - source/source_cell/CMakeLists.txt - Added qlist.cpp and qlist.h - source/source_esolver/CMakeLists.txt - Added esolver_dfpt_pw.cpp Note: This code is in design phase and has not been put into production yet. All implementation classes contain stub implementations that need to be filled in.
在pr-7356的基础上填充dfpt的代码内容
mohanchen
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Jun 17, 2026
* Refactor: Restructure tools/ directory for clarity and fix include analysis script This commit consolidates three previous commits (#1, #2, deepmodeling#3) into a single comprehensive refactor of the tools/ directory, addressing both organizational structure and a path-related bug in the code analysis script. 1. tools/ directory reorganization - Group all numerical atomic orbital (NAO) generation tools under 01_NAO_generation/, including: * SIAB/ (Simulated Annealing method in C++) * pytorch/ and pytorch_dpsi/ (PyTorch gradient methods) * pytorch_gradient_source/ (original PyTorch implementation) * lcao_bash/ and abfs_bash/ (bash-based orbital generators) * qo/ (quasiatomic orbital generation) * Generate_Orbital_AllInOne.sh (main entry script) * examples/ (example input files) - Move all post-processing and visualization tools under 02_postprocessing/: * rt-tddft-tools/, stm/, average_pot/, selective_dynamics/, plot-tools/ - Place source code analysis tools under 03_code_analysis/ - Rename windows/ to 04_windows_installation/ for consistency - Use numerical prefixes (01_, 02_, 03_, 04_) to define a clear order - Use git mv to preserve file history throughout the refactor 2. New tools/README.md - Add a comprehensive README with directory tree, quick start guide and tool descriptions 3. Fix generate_include_analysis.py path bug - The script computed repo_root using os.path.dirname(script_dir), assuming the script lived in tools/. After moving to tools/03_code_analysis/, this resolved to tools/ instead of the repository root, causing os.walk to find no source files. - Update to os.path.dirname(os.path.dirname(script_dir)) to correctly resolve the repository root from the new script location. Combined previous commits: 6e3b7954c add code analysis python file 546d7cd76 update tools 92094b81d update * Fix: Update path references in docs and source code after tools/ directory restructuring After the tools/ directory reorganization, several path references in documentation and source code were still pointing to the old directory structure. This commit updates all hardcoded paths to match the new organization: 1. docs/advanced/windows_installer.md - tools/windows/ → tools/04_windows_installation/ (3 occurrences) 2. docs/advanced/input_files/input-main.md - tools/average_pot/aveElecStatPot.py → tools/02_postprocessing/average_pot/aveElecStatPot.py 3. docs/parameters.yaml - tools/average_pot/aveElecStatPot.py → tools/02_postprocessing/average_pot/aveElecStatPot.py 4. source/source_io/module_qo/to_qo_kernel.cpp - /tools/qo/postprocess.py → /tools/01_NAO_generation/qo/postprocess.py 5. source/source_basis/module_nao/atomic_radials.cpp - Update SIAB/PyTorchGradient paths to 01_NAO_generation/pytorch and 01_NAO_generation/SIAB 6. source/source_io/module_parameter/read_input_item_output.cpp - tools/average_pot/aveElecStatPot.py → tools/02_postprocessing/average_pot/aveElecStatPot.py * add a threshold in 17_DS_DFTU/01_LCAO_SPIN_S2_Z --------- Co-authored-by: abacus_fixer <mohanchen@pku.eud.cn> Co-authored-by: Xiaoyang Zhang <tsfxwbbzxy@163.com>
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based on PR deepmodeling#7356
added class Q_Vectors and Function Overloading for this class in k_vector_utils
NOT FINISHED, Symmetry reduced qstars need to be treated