Fix: relax the parameter constraints of device DSP to allow bndpar+kpar#370
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Fix: relax the parameter constraints of device DSP to allow bndpar+kpar#370Cstandardlib wants to merge 462 commits into
Cstandardlib wants to merge 462 commits into
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Co-authored-by: root <root@LAPTOP-C2B3O75T.localdomain>
…6857) * Fix: do not overwrite k-point weights for non-MP k-point lists * Docs: update k-point weight documentation for symmetry handling
Co-authored-by: Fei Yang <2501213217@stu.pku.edu.cn>
* Add GPU tests for dav_subspace * Correct readme for pw gpu test * Update CASES_GPU test PW_DS_GPU
* Increase md_nstep from 3 to 4 * Increase md_nstep from 3 to 4 in INPUT file
* Feature: Support ML EXX for training script. * Update the interface to libnpy * Refactor: Update the interface of libnpy in ml_tools * Refactor: Implement the class ML_Base, which is the base class of KEDF_ML * Feature: Add support to ML_EXX for KSDFT and OFDFT * Fix: Update hamilt_pw.cpp * Update ml_base.h and ml_base.cpp * Fix: Modify pot_ml_exx.cpp to avoid negative value of rho * Divide ml_base.cpp to ml_base.cpp and ml_base_pot.cpp * Fix: Update pot_ml_exx.cpp
* Refactor: save memory for kinetic and overlap force and stress * Test: add UT for ekinetic_new and overlap_new * Fix: error of force and stress after refactor * Fix: UT for ekinetic and overlap * Fix: gamma_only error of force_stress of edm * Refactor: unify force/stress calculation for overlap and ekinetic operators * Fix: overlap force stress error for nspin=2 * split test to serial part and parallel part --------- Co-authored-by: dyzheng <zhengdy@bjaisi.com>
…les (#6878) * update the examples of 02_NAO_Gamma * update * udpate * update * update tests in 02_NAO_Gamma * small updates of write_HS.hpp * update the format of H(k) and S(k) * update write_HS.hpp * update * update the number of md steps to make it equal to the input parameter, now md steps starts from 1, originally it starts from 0 * update 02_NAO_Gamma examples * add examples 002 and 003 in 02_NAO_Gamm * update examples 41 and 42 * updates of 43 and 57 examples * update example 17 in 03_NAO_multik * update 44 example of 03_NAO_multik * update 092 in 01_PW * update 01_PW examples * update 04_FF examples * update 05_rtTDDFT examples * update 06_SDFT examples * update 07_OFDFT examples * update 15_rtTDDFT_GPU examples * update 16 and 17 examples in 15_rtTDDFT_GPU * update 02 * fix bug * fix bug * update * update 16_SDFT_GPU * update * update 02 data * update 005 example in 02_NAO_Gamma * add 006 in 02 * update CASES_CPU.txt * fix a bug in 08_EXX 06 * fix bugs * update alllog test * fix a bug, when reading the orbital files and something went banana, the code should not quit immediately * update of some formats * fix a small bug * update examples in 03_NAO_multik * update * update 35 example for pchg * update dipole output in rt examples * update 01 example in rt-TDDFT * update rt-TDDFT input files * update some INPUT files in rt-TDDFT * Fix: Add missing return true in read_orb_file function to prevent double free error * fix unittests * update CASES_CPU.txt in 03_NAO_multik * Modify output filename from INPUT to INPUT.info in driver.cpp * update catch_properties --------- Co-authored-by: abacus_fixer <mohanchen@pku.eud.cn>
Replace token-based authentication with OIDC (OpenID Connect) for codecov-action. This is more secure and eliminates the need to manage upload tokens. Changes: - Add use_oidc: true to codecov-action configuration - Add id-token: write permission at workflow level - Remove token parameter from codecov-action (ignored when using OIDC) This improves security and follows codecov-action best practices. Generated by the task: njzjz-bot/njzjz-bot#25.
…esolver (#6892) * Refactor: Encapsulate timer functionality in timer_wrapper.h * Refactor timer code and clean_esolver function 1. Remove #ifdef __MPI from timer code, encapsulate in timer_wrapper.h 2. Move ESolver clean logic to after_all_runners method 3. Replace clean_esolver calls with direct delete p_esolver 4. Remove #ifdef __MPI from delete p_esolver 5. Add Cblacs_exit(1) in after_all_runners for LCAO calculations --------- Co-authored-by: abacus_fixer <mohanchen@pku.eud.cn>
* Refactor: Encapsulate timer functionality in timer_wrapper.h * Refactor timer code and clean_esolver function 1. Remove #ifdef __MPI from timer code, encapsulate in timer_wrapper.h 2. Move ESolver clean logic to after_all_runners method 3. Replace clean_esolver calls with direct delete p_esolver 4. Remove #ifdef __MPI from delete p_esolver 5. Add Cblacs_exit(1) in after_all_runners for LCAO calculations * Refactor: Move heterogeneous parallel code to source_base/module_device --------- Co-authored-by: abacus_fixer <mohanchen@pku.eud.cn>
* Feature: add Hessian operator <\phi|\nabla_x\nabla_y|\phi> * fix: UT of twocenterintegral --------- Co-authored-by: dyzheng <zhengdy@bjaisi.com>
* Refactor: Encapsulate timer functionality in timer_wrapper.h * Refactor timer code and clean_esolver function 1. Remove #ifdef __MPI from timer code, encapsulate in timer_wrapper.h 2. Move ESolver clean logic to after_all_runners method 3. Replace clean_esolver calls with direct delete p_esolver 4. Remove #ifdef __MPI from delete p_esolver 5. Add Cblacs_exit(1) in after_all_runners for LCAO calculations * Refactor: Move heterogeneous parallel code to source_base/module_device * Refactor heterogeneous parallel code and migrate exx_info to module_xc 1. Refactor global.h: - Removed heterogeneous parallel code (CUDA/ROCm error checking macros) - Added include for source_base/module_device/device_check.h - Removed GlobalC::exx_info declaration 2. Migrate exx_info: - Added GlobalC::exx_info declaration to exx_info.h - Created exx_info.cpp with GlobalC::exx_info definition - Removed exx_info definition from global.cpp - Removed duplicate exx_info definition from exx_helper.cpp 3. Update build system: - Added exx_info.cpp to xc_ library in CMakeLists.txt - Added exx_info.o to OBJS_XC in Makefile.Objects - Fixed formatting in Makefile.Objects 4. Ensure compatibility: - Verify pure PW compilation works with exx_info.cpp - Verify GPU compilation works with refactored code This refactoring improves code modularity by separating heterogeneous parallel functionality from global variables and moving EXX-related global variables to their own module. --------- Co-authored-by: abacus_fixer <mohanchen@pku.eud.cn>
…kage (#6898) * Refactor: Encapsulate timer functionality in timer_wrapper.h * Refactor timer code and clean_esolver function 1. Remove #ifdef __MPI from timer code, encapsulate in timer_wrapper.h 2. Move ESolver clean logic to after_all_runners method 3. Replace clean_esolver calls with direct delete p_esolver 4. Remove #ifdef __MPI from delete p_esolver 5. Add Cblacs_exit(1) in after_all_runners for LCAO calculations * Refactor: Move heterogeneous parallel code to source_base/module_device * Refactor heterogeneous parallel code and migrate exx_info to module_xc 1. Refactor global.h: - Removed heterogeneous parallel code (CUDA/ROCm error checking macros) - Added include for source_base/module_device/device_check.h - Removed GlobalC::exx_info declaration 2. Migrate exx_info: - Added GlobalC::exx_info declaration to exx_info.h - Created exx_info.cpp with GlobalC::exx_info definition - Removed exx_info definition from global.cpp - Removed duplicate exx_info definition from exx_helper.cpp 3. Update build system: - Added exx_info.cpp to xc_ library in CMakeLists.txt - Added exx_info.o to OBJS_XC in Makefile.Objects - Fixed formatting in Makefile.Objects 4. Ensure compatibility: - Verify pure PW compilation works with exx_info.cpp - Verify GPU compilation works with refactored code This refactoring improves code modularity by separating heterogeneous parallel functionality from global variables and moving EXX-related global variables to their own module. * Move GlobalC::restart to source_io/restart 1. Move GlobalC::restart declaration from global.h to restart.h 2. Move GlobalC::restart definition from global.cpp to restart.cpp 3. Keep the same functionality and usage 4. Improve code modularity by centralizing restart-related code in source_io module 5. Ensure compatibility with both pure PW and GPU compilation modes * Remove unnecessary global.h includes and fix line_search.cpp compilation error * update global.h * update global.h * update global.h * update global.h * update stress_pw.cpp * update global.h * update global.h in module_pwdft * update global.h * update module_stodft * delete global.h in source_io * fix source_io * delete inclusion of global.h in source_io * Refactor: Remove unnecessary includes and clean up global.h references * delete global.h in source_lcao * update * update * fix * update * fix * update source_cell * update source_esolver * update esolver * update * update module_charge * update module_pot * continue * update fix * fix * update dftu * update deepks * ifx * delete globalc.h in module_ri * fix * fix * fix dftu_io * fix diago_lapack.cpp * updates * update rdmft * update module_rt * update td operator * update module_pwdft/operator etc * solve fft * update xc * update * delete global.h and global.cpp, finally after nearly 20 years * fix op_exx_lcao * fix * fix --------- Co-authored-by: abacus_fixer <mohanchen@pku.eud.cn>
The gint_gpu_vars.h file already exists in the kernel directory. This temp_gint directory was left over from a previous refactoring. Co-authored-by: Claude Opus 4.5 <noreply@anthropic.com>
* Add files via upload * Add files via upload * Add files via upload * Add files via upload * Delete source/ctrl_output_td.h * Add files via upload * Add files via upload * Add files via upload * Add files via upload * Update td_info.cpp * Update td_current_io_comm.cpp --------- Co-authored-by: Mohan Chen <mohanchen@pku.edu.cn>
* Fix: Add override to Pot_ML_EXX::cal_v_eff to avoid compilation warning. * Fix: Provide a clearer, friendlier error when ML KEDF is used without ENABLE_MLALGO. * Fix: Add validation for out_elf and spin=4 combo.
* Refactor: Encapsulate timer functionality in timer_wrapper.h * Refactor timer code and clean_esolver function 1. Remove #ifdef __MPI from timer code, encapsulate in timer_wrapper.h 2. Move ESolver clean logic to after_all_runners method 3. Replace clean_esolver calls with direct delete p_esolver 4. Remove #ifdef __MPI from delete p_esolver 5. Add Cblacs_exit(1) in after_all_runners for LCAO calculations * Refactor spar_exx.h: add English comments and improve dependency structure - Added detailed English comments to cal_HR_exx function - Moved implementation to cpp file and added explicit instantiations - Improved header file organization with sections - Removed unnecessary LCAO_hamilt.hpp include - Enhanced endif comments for better code readability * Remove empty LCAO_hamilt.hpp file The LCAO_hamilt.hpp file was empty after moving its implementation to spar_exx.cpp. This commit removes the unused header file and updates all references to it. * Fix circular dependency between exx_info.h and xc_functional.h - Removed #include xc_functional.h from exx_info.h - Removed #include exx_info.h from xc_functional.h This breaks the circular dependency between these two header files, allowing them to compile independently. * Fix dependencies in LCAO sparse format headers - Removed unnecessary #include source_lcao/hamilt_lcao.h from spar_dh.h, spar_hsr.h, and spar_u.h - Added direct dependencies to spar_dh.h: matrix.h, parallel_orbitals.h, two_center_bundle.h, ORB_read.h - Adjusted include order in spar_hsr.h and spar_u.h - Added necessary include to spar_hsr.cpp for HamiltLCAO access * Add necessary includes to cpp files for compilation - Added xc_functional.h include to esolver_ks_pw.cpp for XC_Functional class access - Added xc_functional.h include to input_conv.cpp for XC_Functional class access - Added parallel_comm.h include to op_exx_pw.cpp for KP_WORLD communication - Added global_variable.h and exx_info.h includes to stress_pw.cpp for GlobalC namespace access These changes fix compilation errors caused by the dependency refactoring. * add #include <RI/global/Tensor.h> in spar_hsr.h --------- Co-authored-by: abacus_fixer <mohanchen@pku.eud.cn> Co-authored-by: Xiaoyang Zhang <tsfxwbbzxy@163.com>
Force UTF-8 at the top of install-abacus.bat, uninstall-abacus.bat, and the generated abacus.cmd / abacus-mpi.cmd launchers via `chcp 65001` and `set WSL_UTF8=1`. Without these, wsl.exe emits UTF-16LE when its stdout is piped, so the `for /f` that captures `wslpath` output mangles any CJK characters in the repository or case directory path, and the launchers' `wsl --cd "%CD%"` fails from a Chinese-named directory. Co-authored-by: Claude Opus 4.7 (1M context) <noreply@anthropic.com>
* change a long name 'transfer_dm_2d_to_gint' to 'transfer_dm2d' * print out the 'real' number of k points to screen * convert output START CHARGE to upper case * update memory warning information * update outputs * fix * fix * fix memory --------- Co-authored-by: abacus_fixer <mohanchen@pku.eud.cn>
* Fix RT-TDDFT EXX bug * Better code format
* move memory.h to record_memory.h
* fix
* fix
* refactor: rename record_memory to memory_recorder
This commit renames the memory recording module from record_memory to memory_recorder.
**File Renames:**
- source/source_base/record_memory.h → memory_recorder.h
- source/source_base/record_memory.cpp → memory_recorder.cpp
**Header File Updates (35 files):**
Updated all #include references from "source_base/record_memory.h" to "source_base/memory_recorder.h" in:
- source_pw: sto_wf.cpp, sto_elecond.cpp, vnl_pw.cpp, structure_factor.cpp
- source_lcao: biggrid_info.cpp, gint_info.cpp, dftu.cpp, hcontainer.cpp, dspin_lcao.cpp,
hamilt_lcao.cpp, FORCE_gamma.cpp, FORCE_k.cpp, edm.cpp, klist_1.cpp
- source_hsolver: hsolver_lcao.cpp, parallel_k2d.cpp, diago_cg.cpp
- source_io: cal_test.cpp, write_wfc_nao.cpp
- source_estate: density_matrix.cpp, density_matrix_io.cpp, potential_new.cpp, charge.cpp
- source_esolver: esolver_sdft_pw.cpp, esolver_of_tool.cpp
- source_basis: pw_basis_k.cpp, two_center_bundle.cpp, ORB_gaunt_table.cpp
- source_base: memory_recorder.cpp, memory_test.cpp, sph_bessel_recursive-d2.cpp,
memory_op.cpp, memory_op.cu
- source_psi: psi_prepare.cpp
- source_main: driver.cpp
**CMakeLists.txt Updates (11 files):**
Updated all source file references from record_memory.cpp to memory_recorder.cpp in:
- source_relax/test/CMakeLists.txt
- source_pw/module_pwdft/test/CMakeLists.txt
- source_md/test/CMakeLists.txt
- source_io/test/CMakeLists.txt
- source_hamilt/module_xc/test/CMakeLists.txt
- source_cell/test/CMakeLists.txt
- source_basis/module_pw/kernels/test/CMakeLists.txt
- source_basis/module_pw/test/CMakeLists.txt
- source_basis/module_ao/test/CMakeLists.txt
- source_base/test/CMakeLists.txt
- source_base/test_parallel/CMakeLists.txt
- source_base/CMakeLists.txt
**Makefile Updates (1 file):**
- source_lcao/module_deepks/test/Makefile.Objects: Updated record_memory.o to memory_recorder.o
This change improves the naming consistency and clarity of the memory recording module.
---------
Co-authored-by: abacus_fixer <mohanchen@pku.eud.cn>
* Refactor: split RI_2D_Comm::split_m2D_ktoR() * Feature: add OpenMP in RI_2D_Comm::split_m2D_ktoR() * Feature: update OpenMP in RI_2D_Comm::split_m2D_ktoR_gamma() * Feature: update OpenMP in RI_2D_Comm::split_m2D_ktoR_k() --------- Co-authored-by: linpz <linpz@mail.ustc.edu.cn>
* change the output of step of electron evolve, starts from 1 * update dipole outputs * 改进 dipole_io 模块：优化性能和代码结构 1. 增强 write_dipole 函数： - 添加 ofs_running 参数，支持自定义输出流 - 移除未使用的头文件引用（charge.h, evolve_elec.h） - 统一电子偶极矩计算算法，移除 ifdef MPI 分支 - 预计算倒网格维度倒数，优化性能 - 添加除零保护检查 - 添加 OpenMP 并行化，使用 reduction 累加 - 提取公共打印函数 printDipoleMoment 2. 改进 prepare 函数： - 使用 switch 语句替代 if-else 链 - 移除中间变量，直接返回结果 3. 更新 dipole_io.h： - 添加 UnitCell 头文件引用 - 调整参数顺序，添加 ofs_running 在前 4. 添加详细注释： - 函数文档注释 - 物理公式说明 - 代码实现细节 5. 优化代码风格： - 使用小写常量名（small_value） - 优化变量作用域 - 改进错误处理 * delete uselss #ifdef __LCAO * Refactor: migrate write_dipole from ctrl_output_td to ctrl_output_fp This refactoring extends the dipole output functionality to all DFT solvers by moving it from the TDDFT-specific module to the common output module. Changes: 1. source/source_io/module_ctrl/ctrl_output_fp.cpp - Add include for dipole_io.h - Add dipole output functionality after out_xc_r section - Now supports out_dipole parameter for all FP-based solvers 2. source/source_io/module_ctrl/ctrl_output_td.cpp - Remove duplicate dipole output code (migrated to ctrl_output_fp) - Remove unnecessary dipole_io.h include - Renumber comments (1) for current, (3) for restart 3. source/source_io/module_dipole/write_dipole.cpp - Rename printDipoleMoment to print_dipole_moment (snake_case convention) Benefits: - OFDFT, KSDFT (PW/LCAO), SDFT, and TDDFT all gain dipole output capability - Single implementation point reduces maintenance burden - Consistent behavior across all solver types - Better code organization following the base class aggregation pattern * Cleanup: remove unused 'is' parameter from write_dipole The 'is' (spin channel index) parameter was not used in the write_dipole function: - Electron dipole moment uses rho_save (already selected by spin) - Ionic dipole moment uses ucell (spin-independent) - File naming is handled by the caller through 'fn' parameter Changes: 1. dipole_io.h - Remove 'is' parameter from function declaration 2. write_dipole.cpp - Remove 'is' parameter from function definition 3. ctrl_output_fp.cpp - Update function call to remove 'is' argument * update index.rst * add back #ifdef __LCAO * add output_dipole.md * add INPUT * fix --------- Co-authored-by: abacus_fixer <mohanchen@pku.eud.cn>
* fix data race * fix potential data race * fix data race in pw * fix potential data race * update format * fix data race in fft * fix * Fix data race in evolve_ofdft.cpp for TDOFDFT calculation. Cache shared member variables (nspin, nrxx, npw, gg, tpiba, tpiba2, gcar) to local const variables before OpenMP parallel regions to eliminate ThreadSanitizer false positive warnings. * Fix OpenMP barrier placement in pw_gatherscatter.h. The #pragma omp barrier directive must be inside an explicit #pragma omp parallel region, not after #pragma omp for which ends the implicit parallel region. This fixes undefined behavior when compiled with OpenMP enabled. * Remove obsolete OMP barrier comments from pw_gatherscatter.h * Rename local variables with underscore suffix in pw_gatherscatter.h to distinguish from member variables (nst -> nst_, nz -> nz_, etc.) * Rename local variables with underscore suffix in pw_transform.cpp to distinguish from member variables (nrxx -> nrxx_, npw -> npw_, nxyz -> nxyz_, nst -> nst_, nz -> nz_, nx -> nx_, ny -> ny_, nplane -> nplane_, ig2isz -> ig2isz_) * Rename local variables with underscore suffix in fft_cpu.cpp to distinguish from member variables (npy -> npy_, nx -> nx_, lixy -> lixy_, rixy -> rixy_, nplane -> nplane_, and FFTW plan objects) * Remove redundant #pragma omp barrier directives in pw_gatherscatter.h. The #pragma omp for directive already performs implicit synchronization at the end of the loop, making explicit barrier redundant. * add WARNING_QUIT --------- Co-authored-by: abacus_fixer <mohanchen@pku.eud.cn>
…md > 1` evolution strategy (#7360) * Remove unnecessary cout in TDDFT current file * Fix RT-TDDFT EXX bug when using estep_per_md * Modify cout format * Fix a compiling issue with respect to std::vector * Update test 08_EXX/14_NO_TDDFT_PBE0
…guard (#7361) * refactor(device): remove dead code from DeviceContext, add dsp_count guard Remove unused device_type subsystem from DeviceContext: - Delete set_device_type(), get_device_type(), is_cpu(), is_gpu(), is_dsp() methods (all zero callers verified via exhaustive search) - Delete is_initialized(), is_gpu_enabled() (zero callers) - Delete device_type_ private field (only consumed by removed methods) - Delete standalone get_device_type(const DeviceContext*) function (zero callers; all 48 call sites use the template version get_device_type(const Device*)) - Delete forward declaration in device_helpers.h Add assert(PARAM.inp.dsp_count > 0) guard in driver.cpp to prevent modulo-by-zero undefined behavior. All other DeviceContext members retained (init(), get_device_id(), get_device_count(), get_local_rank() — all have active callers). Build verified with cmake --build (MPI+LCAO). * fix(dsp): replace assert with runtime WARNING_QUIT for dsp_count assert() is removed in release builds (NDEBUG), leaving modulo-by-zero\nunprotected. Replace with WARNING_QUIT that works in all builds.\n\nAlso remove now-unused #include <cassert> from the #ifdef __DSP block.\n\nAddresses PR review feedback on #7361.
* Remove useless headers * add type.h include * Remove headers in test files
- set_phi_dphi_kernel: add WantPhi non-type template parameter and dispatch from the launch site. The dphi-only callers (gint_tau) pass phi=nullptr; with WantPhi==false the compiler drops the phi[] stores and the per-iw `phi != nullptr` branch entirely. - phi_dot_dphi_kernel / phi_dot_dphi_r_kernel: replace the shared- memory tree reduce with a single-warp warpReduceSum and drop the dynamic shared-memory allocation at the launch sites. Launch configuration is pinned at blockDim.x == 32; a comment guards the invariant. - Plain `if` (not `if constexpr`) on WantPhi keeps the code C++11-compliant — ABACUS targets C++11 and nvcc otherwise emits warning #2912-D. WantPhi is still a non-type template parameter, so the compiler folds the constant and eliminates the dead branch. Co-authored-by: Claude Opus 4.7 (1M context) <noreply@anthropic.com>
…ecision loss (#7368) Across CPU and GPU gint paths, accumulator buffers (hr_gint, phi_dm, rho, and the vbatched GEMM C output) are now always allocated as double, even when the input phi/dm/vr_eff are fp32. Multiplies stay in fp32 (cheap), but per-block and global reductions are widened to fp64 so that summing many atom-pair contributions into the same element does not drift. Co-authored-by: Claude Opus 4.7 (1M context) <noreply@anthropic.com>
* Remove parameter.h * Continue remove parameter.h * Remove parameter.h dependency in pw_basis * Remove dependency in pw_basis_k
) 1. Add check_value callback to yukawa_potential to error out when both yukawa_potential and uramping are enabled simultaneously 2. Skip uramping_update() when Yukawa is enabled (U calculated directly from charge density every iteration) 3. Return true from u_converged() when Yukawa is enabled (U is self-consistently calculated, no ramping convergence needed)
* Remove parameter.h * Continue remove parameter.h * Remove parameter.h dependency in pw_basis * Remove dependency in pw_basis_k * refactor(source_basis): remove last parameter.h dependencies Decouple module_ao and module_nao from source_io/parameter.h: - ORB_atomic_lm / ORB_nonlocal_lm: replace PARAM.globalv.global_out_dir with ModuleBase::get_quit_out_dir() (new getter mirroring the existing set_quit_out_dir injection point). - two_center_bundle: thread orbital_dir as a build_orb parameter; replace the two deepks_setorb guards with ndesc>0 / alpha_ non-null checks that are equivalent under the build_alpha invariant. source_basis is now free of parameter.h. Co-Authored-By: Claude Opus 4.7 (1M context) <noreply@anthropic.com> * refactor(tool_quit): rename get_quit_out_dir to get_global_out_dir Align the getter name with the original PARAM.globalv.global_out_dir it replaces. --------- Co-authored-by: Claude Opus 4.7 (1M context) <noreply@anthropic.com>
* feat(tests): add tests/17_DS_DFTU test suite for DFT+U with deep potential spin constraints * feat(tests): add tests/17_DS_DFTU with CI-disabled configs and READMEs Add the 17_DS_DFTU test suite for DeltaSpin and DFT+U functionality: - 47 test cases covering LCAO/PW basis, collinear/noncollinear spin, DFT+U, DeltaSpin, and their combinations - Comment out tests in tests/CMakeLists.txt and tests/17_DS_DFTU/CMakeLists.txt to prevent CI failure until DeltaSpin code is merged into develop - Add single-line README to each test directory (printed during Autotest.sh) - Rewrite CASES_CPU.txt with clear English comments explaining disabled tests
* Remove debug output in renormalize_psi Co-Authored-By: Claude Opus 4.7 <noreply@anthropic.com> * Fix: CD potential now applied to correct spin channel instead of always spin 0 Co-Authored-By: Claude Opus 4.7 <noreply@anthropic.com> * Refactor: Replace raw new/delete with std::vector in cal_vw_potential_phi for automatic memory management Co-Authored-By: Claude Opus 4.7 <noreply@anthropic.com> * Refactor: Replace raw new/delete with std::vector in cal_CD_potential for automatic memory management Co-Authored-By: Claude Opus 4.7 <noreply@anthropic.com> * Refactor: Replace abs(x)*abs(x) with std::norm for clarity and consistency with RK2 Co-Authored-By: Claude Opus 4.7 <noreply@anthropic.com> * Refactor: Remove unused <iostream> include Co-Authored-By: Claude Opus 4.7 <noreply@anthropic.com> * Refactor: Remove dead nspin <= 0 checks that can never trigger Co-Authored-By: Claude Opus 4.7 <noreply@anthropic.com> --------- Co-authored-by: Claude Opus 4.7 <noreply@anthropic.com>
… diagonalization (#7388) * fix(sdft): add CT (Chebyshev Trace) iter_header for pure SDFT without diagonalization Pure SDFT (nbands=0) does not perform KS diagonalization, yet the SCF iteration table borrowed the ks_solver label (CG/DA/etc.). Add a "CT" entry to iter_header_dict and use it when esolver_type=sdft with nbands=0. Mixed SDFT (nbands>0) keeps the actual ks_solver label since it still diagonalizes KS orbitals. Co-Authored-By: Claude Opus 4.7 <noreply@anthropic.com> * test(sdft): add unit tests for SDFT iter_header CT label Verify pure SDFT (nbands=0) outputs "CT" in ITER column, and mixed SDFT (nbands>0) outputs the actual ks_solver label (e.g. "DA"). Co-Authored-By: Claude Opus 4.7 <noreply@anthropic.com> --------- Co-authored-by: Claude Opus 4.7 <noreply@anthropic.com>
* update 18_md examples * update out_chg 2 * update out_pot function * feat(module_io): 优化初始电荷密度/势能输出，支持 out_freq_ion 控制和动态文件名 - 添加 gen_ini_filename() 辅助函数，统一生成初始电荷密度/势能文件名 - out_freq_ion=0 时输出单个固定名称文件（不带 g#） - out_freq_ion>0 时每个几何步输出独立文件（带 g#） - 更新文档，说明两种模式的区别 修改文件： - docs/advanced/output_files/output-specification.md - source/source_io/module_chgpot/write_init.cpp - source/source_io/module_chgpot/write_init.h - source/source_io/module_parameter/read_input_item_output.cpp * fix(module_io): 修正 out_freq_ion=0 时初始电荷密度/势能输出逻辑 - out_freq_ion=0 时，每个几何步都输出（覆盖同一个文件） - out_freq_ion>0 时，只在 istep 是 out_freq_ion 倍数时输出 - 更新所有相关文档和注释 修改文件： - docs/advanced/output_files/output-specification.md - source/source_io/module_chgpot/write_init.cpp - source/source_io/module_chgpot/write_init.h - source/source_io/module_parameter/read_input_item_output.cpp * fix a bug about out_pot * fix bugs * update * update ELF and add openmp parallel * update elf * update elf * update example reference data * enable elf for rt-tddft, but results are wrong * fix elf test * fix elf test in 03_NAO_multik * fix output of write_elf * fix bug * update potential file, fix bug * fix elf test in ofdft * fix: Move write_pot_init to ElecState::init_scf for correct timing The write_pot_init was being called in ESolver_FP::before_scf before the effective potential was computed. This caused pot_ini.cube to contain: - All zeros for calculation=scf / first ionic step (istep=0) - Converged potential from previous ionic step for relax/md with istep>0 The fix moves write_pot_init to ElecState::init_scf, which is called after pot->init_pot(charge) computes the effective potential from the initial charge density. This ensures pot_ini.cube correctly contains the effective potential corresponding to the initial charge density. Changes: - Modified ElecState::init_scf signature to accept istep, out_dir, inp parameters - Added write_pot_init call after pot->init_pot() in init_scf - Updated pw::setup_pot to pass through the new parameters - Updated all callers (LCAO and PW) to provide the new parameters - Removed the premature write_pot_init call from ESolver_FP::before_scf * Remove unused parameters from ElecState::init_scf - Removed unused 'symm' and 'wfcpw' parameters from init_scf function - Updated all call sites to match the new signature - Simplified function interface by removing parameters not used in implementation * Fix missing io_basic library link in elecstate tests - Added io_basic library dependency to MODULE_ESTATE_elecstate_base test - Added io_basic library dependency to MODULE_ESTATE_elecstate_pw test - Fixes undefined reference to ModuleIO::write_pot_init * update init_scf * fix * fix bug * remove dependence of parameter for write_cube.cpp * fix bugs * fix bug * add a new file init_scf * update estate tests * delete useless inclusion --------- Co-authored-by: abacus_fixer <mohanchen@pku.eud.cn>
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Linked Issue
After #7357 it is possible to do large scale calculation with KPAR/BNDPAR on multiple DSP nodes.
Now no need to restrict NPROC to KPAR.