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mohanchenabacus_fixer
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Refactor: normalize and shorten source filenames for consistency (deepmodeling#7797)
* refactor: shorten long filenames in source (phase 1) Rename 7 files (32-29 chars → 12-22 chars): - charge_mixing_preconditioner.cpp → mix_precond.cpp - spherical_bessel_transformer.{cpp,h} → sph_bessel_tf.{cpp,h} - read_input_item_postprocess.cpp → read_inp_postproc.cpp - gint_vl_metagga_nspin4_gpu.{cpp,h} → gint_vl_mgga_n4_gpu.{cpp,h} - snap_projector_half_tddft.{cpp,h} → snap_proj_half_tddft.{cpp,h} Update all #include references, CMakeLists.txt, Makefile.Objects, header guards, and code comments. Function names (e.g. snap_projector_half_tddft) are preserved unchanged. * refactor: shorten long filenames in source (phase 2) Rename 15 files (29-25 chars → 12-21 chars): - read_input_item_elec_stru.cpp → read_inp_estruc.cpp - gint_precision_controller.{cpp,h} → gint_prec_ctrl.{cpp,h} - global_function-func_each_2.h → glob_fn_each2.h - snap_phialpha_half_tddft.{cpp,h} → snap_pha_half_tddft.{cpp,h} - snap_psibeta_half_tddft.{cpp,h} → snap_psb_half_tddft.{cpp,h} - symmetry_rotation_output.cpp → symm_rot_out.cpp - read_input_item_exx_dftu.cpp → read_inp_exx_dftu.cpp - write_mlkedf_descriptors.{cpp,h} → write_mlkedf_desc.{cpp,h} - global_function_ddotreal.cpp → glob_fn_ddotreal.cpp - exx_abfs-construct_orbs.{cpp,h} → exx_abfs_ctor_orbs.{cpp,h} Update all #include references, CMakeLists.txt, Makefile.Objects, and header guards. Function and variable names preserved unchanged. * refactor: shorten long filenames in source (phase 3) Rename 8 files (27-25 chars → 12-21 chars): - to_wannier90_lcao_in_pw.{cpp,h} → to_w90_lcao_pw.{cpp,h} - dist_matrix_transformer.{cpp,h} → dist_mat_tf.{cpp,h} - element_basis_index-ORB.{cpp,h} → elem_basis_idx_orb.{cpp,h} - sph_bessel_recursive-d1.cpp → sph_bessel_rec_d1.cpp - sph_bessel_recursive-d2.cpp → sph_bessel_rec_d2.cpp Update all #include references, CMakeLists.txt, Makefile.Objects, and header guards. Function and class names preserved unchanged. * refactor: shorten long filenames in source (phase 4) Rename 20 files (26 chars → 12-20 chars), including 6 .cpp/.h pairs: - lattice_change_methods.{cpp,h} → lat_change_method.{cpp,h} - vec_mul_vec_complex_op.{cpp,h} → vec_mul_cx_op.{cpp,h} - psi_init_atomic_random.{cpp,h} → psi_init_atom_rand.{cpp,h} - cal_mlkedf_descriptors.{cpp,h} → cal_mlkedf_desc.{cpp,h} - gint_vl_metagga_nspin4.{cpp,h} → gint_vl_mgga_n4.{cpp,h} - symmetry_rotation_spin.{cpp,h} → symm_rot_spin.{cpp,h} - irreducible_sector_bvk.cpp → irred_sec_bvk.cpp - read_input_item_{system,output,deepks}.cpp → read_inp_{sys,out,deepks}.cpp - charge_mixing_residual.cpp → mix_resid.cpp - elecstate_energy_terms.cpp → estate_e_terms.cpp - pw_distributeg_method{1,2}.cpp → pw_distg_method{1,2}.cpp Update all #include references, CMakeLists.txt, Makefile.Objects, Makefile, header guards, and WARNING string literals. Function, class, and struct names preserved unchanged. * refactor: shorten long filenames in source (phase 4) Rename 20 files (26 chars → 12-20 chars), including 6 .cpp/.h pairs: - lattice_change_methods.{cpp,h} → lat_change_method.{cpp,h} - vec_mul_vec_complex_op.{cpp,h} → vec_mul_cx_op.{cpp,h} - psi_init_atomic_random.{cpp,h} → psi_init_atom_rand.{cpp,h} - cal_mlkedf_descriptors.{cpp,h} → cal_mlkedf_desc.{cpp,h} - gint_vl_metagga_nspin4.{cpp,h} → gint_vl_mgga_n4.{cpp,h} - symmetry_rotation_spin.{cpp,h} → symm_rot_spin.{cpp,h} - irreducible_sector_bvk.cpp → irred_sec_bvk.cpp - read_input_item_{system,output,deepks}.cpp → read_inp_{sys,out,deepks}.cpp - charge_mixing_residual.cpp → mix_resid.cpp - elecstate_energy_terms.cpp → estate_e_terms.cpp - pw_distributeg_method{1,2}.cpp → pw_distg_method{1,2}.cpp Update all #include references, CMakeLists.txt, Makefile.Objects, Makefile, header guards, and WARNING string literals. Function, class, and struct names preserved unchanged. * refactor: shorten long filenames in source (phase 5, revised) Rename 11 files (25 chars → 14-20 chars), including 3 .cpp/.h pairs: - LCAO_deepks_interface.{cpp,h} → lcao_deepks_iface.{cpp,h} - para_linear_transform.{cpp,h} → para_lin_tf.{cpp,h} - read_input_item_{tddft,relax,other,ofdft,model}.cpp → read_inp_{...}.cpp - vdwd3_autoset_xcparam.cpp → vdwd3_auto_xcpar.cpp - element_covalent_radius.h → elem_cov_rad.h Update all #include references, CMakeLists.txt, Makefile.Objects, header guards, and python pyabacus references. Function, class, and variable names preserved unchanged. Note: esolver_ks_lcao_tddft, two_center_integrator, and blas_connector files are intentionally kept unchanged per user request. * refactor: normalize LCAO_ prefix filenames to lowercase (phase A) Rename 16 files from LCAO_* to lcao_* (remove uppercase letters): - LCAO_allocate.cpp → lcao_allocate.cpp - LCAO_domain.h → lcao_domain.h - LCAO_HS_arrays.hpp → lcao_hs_arrays.hpp - LCAO_init_basis.cpp → lcao_init_basis.cpp - LCAO_nl_mu.cpp → lcao_nl_mu.cpp - LCAO_nonlocal_info.h → lcao_nonlocal_info.h - LCAO_set.{cpp,h} → lcao_set.{cpp,h} - LCAO_set_{fs,mat2d,st,zero}.cpp → lcao_set_{...}.cpp - LCAO_deepks.{cpp,h} → lcao_deepks.{cpp,h} - LCAO_deepks_io.{cpp,h} → lcao_deepks_io.{cpp,h} Update all #include references, CMakeLists.txt, Makefile.Objects, and code comments. Namespace names (LCAO_domain::), class names, and header guards preserved unchanged. * refactor: normalize ORB_ prefix filenames to lowercase (phase B) Rename 18 files from ORB_* to orb_* (remove uppercase letters): - ORB_atomic.{cpp,h} → orb_atomic.{cpp,h} - ORB_atomic_lm.{cpp,h} → orb_atomic_lm.{cpp,h} - ORB_gaunt_table.{cpp,h} → orb_gaunt_table.{cpp,h} - ORB_nonlocal.{cpp,h} → orb_nonlocal.{cpp,h} - ORB_nonlocal_lm.{cpp,h} → orb_nonlocal_lm.{cpp,h} - ORB_read.{cpp,h} → orb_read.{cpp,h} - ORB_{atomic_lm,nonlocal_lm,nonlocal,read}_test.cpp → orb_{...}_test.cpp - ORB_unittest.{cpp,h} → orb_unittest.{cpp,h} Update all #include references, CMakeLists.txt, Makefile.Objects, and README. Class names, header guards, and CMake target identifiers preserved unchanged. * refactor: normalize ORB_ prefix filenames to lowercase (phase B) Rename 18 files from ORB_* to orb_* (remove uppercase letters): - ORB_atomic.{cpp,h} → orb_atomic.{cpp,h} - ORB_atomic_lm.{cpp,h} → orb_atomic_lm.{cpp,h} - ORB_gaunt_table.{cpp,h} → orb_gaunt_table.{cpp,h} - ORB_nonlocal.{cpp,h} → orb_nonlocal.{cpp,h} - ORB_nonlocal_lm.{cpp,h} → orb_nonlocal_lm.{cpp,h} - ORB_read.{cpp,h} → orb_read.{cpp,h} - ORB_{atomic_lm,nonlocal_lm,nonlocal,read}_test.cpp → orb_{...}_test.cpp - ORB_unittest.{cpp,h} → orb_unittest.{cpp,h} Update all #include references, CMakeLists.txt, Makefile.Objects, and README. Class names, header guards, and CMake target identifiers preserved unchanged. * refactor: normalize H_/FORCE_/forces_ filenames (phase C) Rename 21 files, add module suffixes for force files, and update header guards: Correction abbreviation: - H_correction_pw.cpp → h_corr_pw.cpp Hamiltonian uppercase prefixes (H_* → h_*): - H_Ewald_pw.{cpp,h} → h_ewald_pw.{cpp,h} - H_Hartree_pw.{cpp,h} → h_hartree_pw.{cpp,h} - H_TDDFT_pw.{cpp,h} → h_tddft_pw.{cpp,h} LCAO force files (FORCE_* → force_lcao_*, FORCE_STRESS → force_stress_lcao): - FORCE.h → force_lcao.h - FORCE_gamma.cpp → force_lcao_gamma.cpp - FORCE_k.cpp → force_lcao_k.cpp - FORCE_STRESS.{cpp,h} → force_stress_lcao.{cpp,h} PW force files (forces_* → force_pw_*, distinguish from LCAO): - forces.{cpp,h} → force_pw.{cpp,h} - forces_nl.cpp → force_pw_nl.cpp - forces_onsite.cpp → force_pw_onsite.cpp - forces_scc.cpp → force_pw_scc.cpp - forces_us.cpp → force_pw_us.cpp - forces_cc.cpp → force_pw_cc.cpp Test files: - opt_CG_test.cpp → opt_cg_test.cpp - opt_TN_test.cpp → opt_tn_test.cpp Header guards updated: HHARTREEPW_H → H_HARTREE_PW_H, FORCES_H → FORCE_PW_H. Update all #include references, CMakeLists.txt, and Makefile.Objects. Class/variable names preserved. * refactor: normalize Matrix_/Mix_/RI_/RPA_/LRI_ filenames (phase D) Rename 24 files to lowercase in source_lcao/module_ri/: - Matrix_Orbs{11,21,22}.{cpp,h,hpp} → matrix_orbs{11,21,22}.{cpp,h,hpp} - Mix_DMk_2D.{cpp,h} → mix_dmk_2d.{cpp,h} - RI_2D_Comm.{cpp,h,hpp} → ri_2d_comm.{cpp,h,hpp} - RI_Util.{h,hpp} → ri_util.{h,hpp} - RPA_LRI.{h,hpp} → rpa_lri.{h,hpp} - LRI_CV.{h,hpp} → lri_cv.{h,hpp} - LRI_CV_Tools.{h,hpp} → lri_cv_tools.{h,hpp} - make_gaunt_table-unittest.h → make_gaunt_table_unittest.h Update all #include references, CMakeLists.txt, and Makefile.Objects. Class names, namespace names, and header guards preserved unchanged. * refactor: replace dashes with underscores in filenames (phase E) Rename 22 files, replacing '-' with '_' and normalizing case: - ABFs_Construct-PCA.{cpp,h} → abfs_construct_pca.{cpp,h} - abfs-vector3_order.{h} → abfs_vector3_order.{h} - abfs-vector3_order_test.cpp → abfs_vector3_order_test.cpp - center2_orb-orb{11,21,22}.{cpp,h} → center2_orb_orb{11,21,22}.{cpp,h} - exx_abfs-io.{cpp,h} → exx_abfs_io.{cpp,h} - exx_abfs-jle.{cpp,h} → exx_abfs_jle.{cpp,h} - exx_opt_orb-print.cpp → exx_opt_orb_print.cpp - exx_abfs-construct_orbs-test.h → exx_abfs_construct_orbs_test.h - gram_schmidt_orth-inl.h → gram_schmidt_orth_inl.h - matrix-inl.h → matrix_inl.h - scalapack-test.cpp → scalapack_test.cpp - element_basis_index-{test.h,unittest.cpp} → element_basis_index_{test.h,unittest.cpp} - Inverse_Matrix-test.h → invmat_ri_test.h Update all #include references, CMakeLists.txt, Makefile.Objects, and code comments. Class names and header guards preserved unchanged. * refactor: normalize remaining uppercase filenames to lowercase (phase F) Rename 44 files, converting uppercase letters to lowercase: - Cblacs.h → cblacs.h - cal_pLpR.{cpp,h} → cal_plpr.{cpp,h} - cal_r_overlap_R.{cpp,h} → cal_r_overlap_r.{cpp,h} - ewald_Vq.{h,hpp} → ewald_vq.{h,hpp} - ExxLriDetail.{cpp,h} → exx_lri_detail.{cpp,h} - Exx_LRI.{h,hpp} → exx_lri.{h,hpp} - Exx_LRI_interface.{h,hpp} → exx_lri_interface.{h,hpp} - fR_overlap.{cpp,h} → fr_overlap.{cpp,h} - Inverse_Matrix.{h,hpp} → invmat_ri.{h,hpp} - opt_TN.hpp → opt_tn.hpp - single_R_io.{cpp,h} → single_r_io.{cpp,h} - symmetry_rotation_R{,_hcontainer}.hpp → symmetry_rotation_r{,_hcontainer}.hpp - write_dH{,_terms}.{cpp,h} → write_dh{,_terms}.{cpp,h} - write_HS{,_R,_sparse}.{cpp,h} → write_hs{,_r,_sparse}.{cpp,h} - write_H_terms.{cpp,h} → write_h_terms.{cpp,h} - pw_basis_{C2C,C2R}.cpp → pw_basis_{c2c,c2r}.cpp - pw_basis_k_C2C.cpp → pw_basis_k_c2c.cpp - test_T_NL_cd.cpp → test_t_nl_cd.cpp - test-{big,other}.cpp → test_{big,other}.cpp - test_hcontainer_readCSR.cpp → test_hcontainer_read_csr.cpp - test_{cal_dm_R,dm_R_init}.cpp → test_{cal_dm_r,dm_r_init}.cpp Update all #include references, CMakeLists.txt, Makefile.Objects, CMake target names, and code comments. Class names, function names, namespace names, and header guards preserved unchanged. * Rename test files to follow source file renames Rename 6 test files to match their already-renamed source files: - spherical_bessel_transformer_test → sph_bessel_tf_test - gint_precision_controller_test → gint_prec_ctrl_test - snap_psibeta_half_tddft_test → snap_psb_half_tddft_test - lattice_change_methods_test → lat_change_method_test - symmetry_rotation_spin_test → symm_rot_spin_test - symmetry_rho_soc_test → symm_rho_soc_test Update CMakeLists.txt entries and log file references accordingly. * update * Simplify test file names using standard abbreviations (Phase G2) Apply KISS abbreviation rules to 15 test files: - construct→ctor, radial→rad, interpolation→interp - integrator→integ, initializer→init, recursive→rec - clebsch_gordan→cg (math standard), element→elem, index→idx - vector3→vec3, algorithms→algo, helper→hlp - system→sys, variable→var, chebyshev→cheby - operator→op Update CMakeLists.txt entries, #include paths, and header guards accordingly. * Replace dashes with underscores in test file names (Phase G3) Rename 42 numbered test files in source_basis/module_pw/test/: - test1-1-1.cpp → test1_1_1.cpp - test1-2.cpp → test1_2.cpp - ... (all test*-*.cpp files) Update CMakeLists.txt references accordingly. Follows project naming convention: filenames must use underscores, not dashes. * Rename: normalize source file naming across modules - source_base: lowercase opt_CG/opt_DCsrch → opt_cg/opt_dcsrch (4 files) - symmetry modules: unify symmetry_ → symm_ prefix (16 renamed, 61 total files updated across source_cell/symmetry, source_estate, source_lcao/module_ri/module_exx_symmetry, and all call sites; module entry points symmetry.h / symmetry.cpp unchanged, class names Symmetry_Basic / Symmetry_rho / Symmetry_rotation preserved) - source_cell: unify read_pseudo → read_pp_ucell to match read_pp series (2 renamed, 18 total files updated across CMake targets, Makefile.Objects, and callers; function names untouched) - test files: unify _unittest suffix → _test (4 files: orb_test, element_basis_index_test, make_gaunt_table_test; include paths and header guards synced) - source_lcao: disambiguate duplicate dftu_lcao name — rename dftu_lcao.{cpp,h} → setup_dftu_lcao.{cpp,h} (init/finish helpers); module_operator_lcao/dftu_lcao (DFTU operator implementation) retains original name * update makefile in module_pw * solve conflict * Fix psi_init_atom_rand to match updated base class interface - Update initialize() signature to match psi_init_atomic's new interface - Use this->npol_ instead of PARAM.globalv.npol - Remove unnecessary includes (vnl_pw.h, parameter.h) * Add missing pw_basis_k.h include to psi_init_atom_rand.cpp The init_psig() method accesses pw_wfc_->npwk_max which requires the complete type of ModulePW::PW_Basis_K, not just the forward declaration. --------- Co-authored-by: abacus_fixer <mohanchen@pku.eud.cn>
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Lines changed: 1090 additions & 1078 deletions

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python/pyabacus/src/ModuleBase/py_base_math.cpp

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#include "source_base/math_sphbes.h"
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#include "source_base/math_integral.h"
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#include "source_base/spherical_bessel_transformer.h"
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#include "source_base/sph_bessel_tf.h"
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#include "../utils/pybind_utils.h"
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source/CMakeLists.txt

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source_hamilt/module_xc/kernels/xc_functional_op.cpp
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source_pw/module_pwdft/kernels/cal_density_real_op.cpp
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source_pw/module_pwdft/kernels/mul_potential_op.cpp
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source_pw/module_pwdft/kernels/vec_mul_vec_complex_op.cpp
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source_pw/module_pwdft/kernels/vec_mul_cx_op.cpp
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source_pw/module_pwdft/kernels/exx_cal_energy_op.cpp)
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if(USE_CUDA)

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