Add the framework of DFPT in plane wave basis - #7356
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May 18, 2026 09:45
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.
AsTonyshment
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Jun 7, 2026
AsTonyshment
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This PR establishes a foundational framework for the PW-based DFPT implementation. I have left a few inline comments, mostly regarding adding specific TODO or comments at critical mathematical steps to better guide the developers who will fill in the details. Overall LGTM.
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June 8, 2026 10:04
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Add the framework of DFPT in plane wave basis