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Functions2,216 in github.com/SZAILAB/MaterialDFT-Demo

⨍ Functions 2,216◇ Types & classes 211↳ Endpoints 18
↓ 2,138 callersMethodsize
cpp_core/src/fft3d.h:32
↓ 391 callersMethodempty
(self, n=(), global_array=False, realspace=False, q=-1)
docs/kb_sources/open_source_dft_docs/gpaw/fd.py:58
↓ 112 callersFunctionmake_error_result
cpp_core/src/module_output_io.cpp:46
↓ 89 callersMethodexecute_case
(self, request: dict)
tests/test_paw_step34.py:149
↓ 89 callersFunctionlog
cpp_core/src/lda_xc_kernel.h:68
↓ 66 callersFunctionpow
cpp_core/src/lda_xc_kernel.h:75
↓ 62 callersFunctionmatvec
Matrix-vector product: result[i] = sum_j M[j][i] * v[j] (col-major)
cpp_core/src/types.h:53
↓ 59 callersFunctionsigned_miller_from_fft_index
cpp_core/src/pw_index.h:32
↓ 50 callersFunction_request
( mode: str, *, xc: str = "NONE", scheme: str = "Gamma", grid: list[int] | None = None,
tests/test_cpp_core.py:112
↓ 42 callersFunctionmake_zero_square_matrix
cpp_core/src/paw_one_center.cpp:761
↓ 41 callersFunctionnorm
cpp_core/src/types.h:46
↓ 33 callersFunctionnorm2
cpp_core/src/types.h:45
↓ 29 callersFunction_as_float
(x: Any, default: float = 0.0)
src/materialdft/backends/vasp_like_io.py:85
↓ 25 callersFunction_as_dict
(value: Any)
src/materialdft/api/app.py:67
↓ 25 callersFunctionconstant
cpp_core/src/lda_xc_kernel.h:32
↓ 25 callersFunctionflat_index_3d
cpp_core/src/pw_index.h:36
↓ 25 callersFunctionmat3_to_py_rows
cpp_core/src/module_case_input.cpp:541
↓ 24 callersFunction_line_of
(path: Path, needle: str)
scripts/p2_round18_cycle11_formalism_content_audit.py:10
↓ 23 callersFunction_synthetic_potcar_text
()
tests/test_cpp_core.py:17
↓ 23 callersMethodforward
cpp_core/src/fft3d.cpp:113
↓ 23 callersFunctiongemm_ct_n
Compute V† · W where V is n_pw × m1, W is n_pw × m2, result is m1 × m2 col-major.
cpp_core/src/davidson.cpp:87
↓ 22 callersMethodbackward
cpp_core/src/fft3d.cpp:121
↓ 22 callersFunctionzero_mat3
cpp_core/src/paw_energy_terms.cpp:860
↓ 20 callersFunction_as_int_or_none
(x: Any)
src/materialdft/backends/vasp_like_io.py:99
↓ 19 callersMethodexecute
(self, spec: SimulationSpec, paths: RunPaths)
src/materialdft/backends/cpp_core.py:1734
↓ 19 callersFunctiongemm_n_n
Compute C = A · B where A is n_pw × m, B is m × p col-major, result is n_pw × p col-major.
cpp_core/src/davidson.cpp:108
↓ 18 callersFunction_ec_value
(ec: dict[str, Any], key: str)
scripts/p2_round21_cycle14_dc_channel_reconcile.py:94
↓ 18 callersFunctionadd
(a1, a2, R_c, offset)
docs/kb_sources/open_source_dft_docs/gpaw/lcao_wavefunctions.py:74
↓ 18 callersFunctionwrap_index
cpp_core/src/pw_index.h:24
↓ 17 callersFunctionradial_integral_4pi_product
cpp_core/src/paw_one_center.cpp:606
↓ 17 callersFunctionsafe_radius_for_division
Formula: r_safe = max(1e-8, r) Example input: r=0.0 Example output: r_safe=1e-8
cpp_core/src/paw_one_center.cpp:230
↓ 16 callersFunction_ec_value
(ec: dict[str, Any], key: str)
scripts/p2_round19_cycle12_ebar_spotcheck.py:142
↓ 16 callersFunctiondiagonalize_hermitian_dense
cpp_core/src/eigensolver.cpp:402
↓ 16 callersFunctionlapack_available
cpp_core/src/eigensolver.cpp:394
↓ 16 callersFunctiontrim_copy
cpp_core/src/potcar_parser.cpp:84
↓ 15 callersFunction_ec_value
(ec: dict[str, Any], key: str)
scripts/p2_round16_cycle9_formalism_reaudit.py:151
↓ 15 callersFunction_env_bool
(name: str, default: bool)
scripts/run_eval_bridge.py:24
↓ 15 callersFunction_get_float
(src: dict[str, Any], key: str, default: float = 0.0)
scripts/diagnose_paw_energy_bookkeeping.py:130
↓ 15 callersFunction_to_per_atom_ev
(total_ha: float, n_atoms: int)
scripts/p2_round21_cycle14_dc_channel_reconcile.py:90
↓ 15 callersFunction_write_manifest
(path: Path, *, case_id: str, output: dict)
tests/test_step35_parity_eval.py:12
↓ 15 callersFunctionhartree_energy_spherical
cpp_core/src/paw_one_center.cpp:1018
↓ 15 callersFunctionhermitianize_col_major
cpp_core/src/davidson.cpp:311
↓ 15 callersFunctionrequire_dict
cpp_core/src/module_case_input.cpp:16
↓ 14 callersFunction_definemixerfunc
(method, backend)
docs/kb_sources/open_source_dft_docs/gpaw/mixer.py:778
↓ 14 callersFunction_sigma_from_fd
(e_plus: float, e_minus: float, a_ang: float, strain_delta: float)
tests/test_stress_step18.py:151
↓ 14 callersFunction_term_float
(terms: dict[str, Any], key: str, default: float | None = None)
src/materialdft/backends/vasp_like_io.py:595
↓ 14 callersFunctionchecked_square_size
cpp_core/src/paw_hamiltonian.cpp:113
↓ 14 callersFunctionradial_integral_4pi
cpp_core/src/paw_one_center.cpp:587
↓ 14 callersFunctionspherical_bessel_j
cpp_core/src/nonlocal.cpp:547
↓ 13 callersFunction_ec_value
(ec: dict[str, Any], key: str)
scripts/p2_round22_cycle15_optionA_authoritative_hxc.py:94
↓ 13 callersFunction_ec_value
(ec: dict[str, Any], key: str)
scripts/p2_round17_cycle10_reference_norm_mode_sweep.py:155
↓ 13 callersFunction_ec_value
(ec: dict[str, Any], key: str)
scripts/p2_round20_cycle13_tewen_reconcile.py:122
↓ 13 callersFunction_max_abs_diff_nested
(lhs: Any, rhs: Any)
tests/test_refactor_formula_parity.py:255
↓ 13 callersMethodarray
(self)
docs/kb_sources/open_source_dft_docs/gpaw/pw.py:853
↓ 13 callersFunctioninv3
Inverse of 3×3 column-major matrix. Throws on singular input.
cpp_core/src/types.h:76
↓ 13 callersFunctionxc_energy_spherical
cpp_core/src/paw_one_center.cpp:1234
↓ 12 callersFunction_as_int
(x: Any, default: int = 0)
src/materialdft/backends/vasp_like_io.py:106
↓ 12 callersFunction_dot_flat
(a: list[float], b: list[float])
src/materialdft/backends/cpp_core.py:153
↓ 12 callersFunction_extract_potcar
(tmp_path: Path, species: str, archive: Path | None = POTPAW_PBE_ARCHIVE)
tests/test_paw_step32.py:42
↓ 12 callersFunction_to_per_atom_ev
(total_ha: float, n_atoms: int)
scripts/p2_round19_cycle12_ebar_spotcheck.py:138
↓ 12 callersFunctionadd_nonspherical_lda_xc_response
cpp_core/src/paw_one_center.cpp:3458
↓ 12 callersFunctioncreate_app
(runs_dir: Path | None = None, *, auto_execute: bool = True)
src/materialdft/api/app.py:289
↓ 12 callersFunctionevaluate_xc_potential_spherical
cpp_core/src/paw_one_center.cpp:3280
↓ 12 callersFunctionlower_copy
cpp_core/src/potcar_parser.cpp:96
↓ 12 callersFunctiononsite_density_moment_carrier_size
cpp_core/src/paw_one_center.cpp:5449
↓ 12 callersFunctionposmod
Positive modulo: ((x % n) + n) % n — always returns [0, n)
cpp_core/src/symmetry.cpp:193
↓ 11 callersFunction_base_spec
( *, atoms: list[dict], lattice: list[list[float]], settings_updates: dict, )
tests/test_relax_step22_26.py:33
↓ 11 callersFunction_client
(app)
tests/test_api_lifecycle.py:45
↓ 11 callersFunction_payload
(case_id: str = "S01_static_metal_bulk_mp_001")
tests/test_api_lifecycle.py:19
↓ 11 callersFunction_run_relax
(spec: SimulationSpec, stub_invoke)
tests/test_relax_step22_26.py:148
↓ 11 callersFunction_setting_value_case_insensitive
(settings: dict[str, Any], key: str, default: Any = None)
src/materialdft/backends/vasp_like_io.py:113
↓ 11 callersFunction_to_per_atom_ev
(total_ha: float, n_atoms: int)
scripts/p2_round16_cycle9_formalism_reaudit.py:147
↓ 11 callersFunctioncanonicalize_kpoint
cpp_core/src/symmetry.cpp:44
↓ 11 callersFunctiondiagonalize_hermitian_generalized_dense
cpp_core/src/eigensolver.cpp:482
↓ 11 callersMethodintegrate
(self, a_xg, b_yg=None, global_integral=True)
docs/kb_sources/open_source_dft_docs/gpaw/fd.py:61
↓ 11 callersMethodmix_density
(self, nt_sG, D_asp, g_ss=None)
docs/kb_sources/open_source_dft_docs/gpaw/mixer.py:107
↓ 10 callersFunction_as_float
Return finite float value, else None.
scripts/evaluate_parity_gate_b.py:56
↓ 10 callersFunction_bool_flag
(parser: argparse.ArgumentParser, name: str, default: bool, help_text: str)
scripts/diagnose_paw_energy_bookkeeping.py:188
↓ 10 callersFunction_run_cpp
(req: dict[str, Any])
tests/test_refactor_formula_parity.py:63
↓ 10 callersFunction_run_cpp
(req: dict)
tests/test_stress_step18.py:45
↓ 10 callersFunction_to_per_atom_ev
(total_ha: float, n_atoms: int)
scripts/p2_round22_cycle15_optionA_authoritative_hxc.py:90
↓ 10 callersFunction_to_per_atom_ev
(total_ha: float, n_atoms: int)
scripts/p2_round14_cycle7_nuclear_local_reconcile.py:123
↓ 10 callersFunctionbuild_density_from_partial_waves
cpp_core/src/paw_one_center.cpp:841
↓ 10 callersFunctionbuild_potential_matrix_from_partial_waves
cpp_core/src/paw_one_center.cpp:1046
↓ 10 callersFunctioncontraction_ij
cpp_core/src/paw_one_center.cpp:770
↓ 10 callersFunctiondouble_matrix_to_pylist
cpp_core/src/module_py_utils.cpp:13
↓ 10 callersFunctionextract_value_by_key
cpp_core/src/potcar_parser.cpp:303
↓ 10 callersFunctionhas_nonlocal_projectors
cpp_core/src/nonlocal.cpp:542
↓ 10 callersFunctionparse_numbers_in_line
cpp_core/src/potcar_parser.cpp:182
↓ 10 callersFunctionparse_potcar
cpp_core/src/potcar_parser.cpp:983
↓ 10 callersFunctionread_numbers_until_markers
cpp_core/src/potcar_parser.cpp:224
↓ 10 callersFunctionreal_spherical_harmonic_runtime
cpp_core/src/paw_runtime.cpp:769
↓ 10 callersFunctionspherical_density_from_l0_multipole
cpp_core/src/paw_one_center.cpp:5766
↓ 10 callersMethodtest_libxc_lda
(self, _rho: list[float])
tests/test_paw_step34.py:146
↓ 10 callersFunctionvec3_norm
cpp_core/src/module_case_input.cpp:526
↓ 9 callersFunction_as_float_or_none
(x: Any)
src/materialdft/backends/vasp_like_io.py:92
↓ 9 callersFunction_as_int
(value: Any, default: int)
src/materialdft/backends/cpp_core.py:108
↓ 9 callersFunction_execute_static_paw
( *, potcar_path: Path, atoms: list[dict[str, object]], xc: str = "NONE", runtime_policy:
tests/test_paw_step32.py:55
↓ 9 callersFunction_extract_potcar
(tmp_path: Path, species: str, archive: Path | None = POTPAW_PBE_ARCHIVE)
tests/test_paw_step30_35.py:46
↓ 9 callersFunction_si_request
(*, compute_stress: bool, pstress_kbar: float = 0.0, a_ang: float = 5.43)
tests/test_stress_step18.py:56
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