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

⨍ Functions 2,216◇ Types & classes 211↳ Endpoints 18

↓ 4 callersMethodset_positions

(self, spos_ac, atom_partition=None)

docs/kb_sources/open_source_dft_docs/gpaw/fdpw.py:258

↓ 4 callersFunctionsinc

cpp_core/src/potential.cpp:17

↓ 4 callersFunctionspin_tilde_density_sum

cpp_core/src/scf.cpp:1063

↓ 4 callersFunctiontetra_vertex_eigenvalue

cpp_core/src/occupations.cpp:152

↓ 4 callersFunctionto_ascii_upper

cpp_core/src/module_case_input.cpp:36

↓ 4 callersFunctiontrapezoid_integral

cpp_core/src/paw_hamiltonian.cpp:46

↓ 4 callersFunctionvalidate_density_size

cpp_core/src/module_initial_density.cpp:24

↓ 4 callersFunctionvasp_xc_excor_der_para

cpp_core/src/paw_one_center.cpp:4355

↓ 4 callersFunctionwrap_fractional_component_runtime

cpp_core/src/paw_runtime.cpp:19

↓ 3 callersFunction_append_potcar_path_candidates

(candidates: list[Path], raw_path: str, source_case_dir: Path)

scripts/run_eval_bridge.py:338

↓ 3 callersFunction_append_upf_path_candidates

(candidates: list[Path], raw_path: str, source_case_dir: Path)

scripts/run_eval_bridge.py:331

↓ 3 callersFunction_as_float

(value: Any, default: float | None = None)

src/materialdft/backends/cpp_core.py:142

↓ 3 callersFunction_assert_complex_close

(v: complex, expected: complex, tol: float = 1e-9)

tests/test_potential_step2b.py:30

↓ 3 callersFunction_assert_complex_close

(value: complex, expected: complex, tol: float = 1e-12)

tests/test_potential_step2a.py:20

↓ 3 callersMethod_augment_diagnostics

( self, output: dict[str, Any], diagnostics: dict[str, Any], mode: str, )

src/materialdft/execution/service.py:84

↓ 3 callersFunction_canonical_k_component

src/materialdft/backends/symmetry.py:135

↓ 3 callersFunction_collect_eigs_occ

(output: dict[str, Any])

src/materialdft/backends/vasp_like_io.py:1269

↓ 3 callersMethod_detect_potential_mode

(self, spec: SimulationSpec)

src/materialdft/backends/cpp_core.py:347

↓ 3 callersFunction_env_int

(name: str, default: int)

scripts/run_eval_bridge.py:42

↓ 3 callersMethod_error_diagnostics

(self, output: dict[str, Any])

src/materialdft/backends/vasp_wrapper.py:99

↓ 3 callersMethod_error_output

( self, error_type: str, stage: str, message: str, *, exit_cod

src/materialdft/backends/vasp_wrapper.py:59

↓ 3 callersMethod_error_output

( self, error_type: str, stage: str, message: str, *, exit_cod

src/materialdft/execution/service.py:43

↓ 3 callersFunction_execute_static_paw_si

(potcar_path: Path, atom_positions: list[list[float]])

tests/test_paw_step30_35.py:265

↓ 3 callersFunction_extract_header_scalar

(text: str, key: str)

tests/test_paw_step30_35.py:66

↓ 3 callersFunction_fcc_lattice_ang

(a_bohr: float)

tests/test_ewald_step7.py:19

↓ 3 callersFunction_find_i

(root: ET.Element, name: str)

src/materialdft/parsers/vasprun.py:29

↓ 3 callersMethod_ionic_diagnostics

(self, mode: str, output: dict[str, Any])

src/materialdft/backends/vasp_wrapper.py:89

↓ 3 callersFunction_kpoint_parallel_parity_request

(*, omp_threads: int)

tests/test_refactor_formula_parity.py:138

↓ 3 callersFunction_last_float

(text: str, pattern: str)

scripts/p2_round11_s01_onsite_decomposition.py:21

↓ 3 callersFunction_last_float

(text: str, pattern: str, label: str)

scripts/p2_round19_cycle12_ebar_spotcheck.py:21

↓ 3 callersFunction_last_float

(text: str, pattern: str, label: str)

scripts/p2_round20_cycle13_tewen_reconcile.py:21

↓ 3 callersFunction_libxc_available

tests/test_spin_step17.py:42

↓ 3 callersFunction_libxc_available

tests/test_multispecies_step12_13.py:49

↓ 3 callersFunction_load

tests/test_vasprun_parser.py:19

↓ 3 callersFunction_load_json

Load a JSON object from disk.

scripts/evaluate_parity_gate_b.py:26

↓ 3 callersFunction_magnetization_density

tests/test_magmom_seed.py:75

↓ 3 callersFunction_negative_component_count

src/materialdft/backends/symmetry.py:45

↓ 3 callersFunction_none_to_str

(value: float | None)

scripts/p2_round13_s01_channel_audit.py:171

↓ 3 callersFunction_normalize_token

src/materialdft/parsers/vasprun.py:65

↓ 3 callersFunction_parse_float_vec

(line: str, count: int)

src/materialdft/contracts/vasp_input_manifest.py:136

↓ 3 callersFunction_parse_varray

(node: ET.Element | None)

src/materialdft/parsers/vasprun.py:19

↓ 3 callersFunction_paths

(tmp_path: Path)

tests/test_io_step28.py:19

↓ 3 callersFunction_pct_abs_reduction

(before: float, after: float)

scripts/p2_round20_cycle13_tewen_reconcile.py:151

↓ 3 callersFunction_periodic_close

(a: Vec3, b: Vec3, tol: float)

src/materialdft/backends/symmetry.py:24

↓ 3 callersFunction_periodic_delta

(a: float, b: float)

src/materialdft/backends/symmetry.py:19

↓ 3 callersMethod_read_json

(self, path: Path)

src/materialdft/core/store.py:61

↓ 3 callersFunction_run_local_pseudo_scf

(*, use_lda_xc: bool)

tests/test_energy_step5a.py:27

↓ 3 callersFunction_si_request

(*, ispin: int)

tests/test_spin_step17.py:89

↓ 3 callersFunction_spec

(*, ediff: float = 1.0e-6, rho_tol_inf: float | None = None, isym: int | None = 1)

tests/test_io_step28.py:33

↓ 3 callersFunction_species_order_and_counts

(atoms: list[dict[str, Any]])

src/materialdft/backends/vasp_like_io.py:170

↓ 3 callersFunction_spin2_kpoint_parallel_parity_request

(*, omp_threads: int)

tests/test_refactor_formula_parity.py:173

↓ 3 callersMethod_structure_from_frac

( self, lattice: list[list[float]], atoms_meta: list[dict[str, Any]], frac_pos

src/materialdft/backends/cpp_core.py:638

↓ 3 callersFunction_sum_nested

tests/test_scf_stepwise_cycle.py:116

↓ 3 callersFunction_synthetic_potcar_text_with_kinetic_error_table

( *, eatom_ev: float, pscenc_ev: float, kinetic_values_ev: list[float], step_start_ev: flo

tests/test_cpp_core.py:76

↓ 3 callersMethod_utcnow

src/materialdft/core/store.py:35

↓ 3 callersFunction_wrap01

src/materialdft/backends/cpp_core.py:168

↓ 3 callersFunction_write_csv

(path: Path, rows: list[dict[str, Any]], fieldnames: list[str])

scripts/p2_round15_cycle8_reference_occupancy_audit.py:167

↓ 3 callersFunction_write_csv

(path: Path, rows: list[dict[str, Any]], fieldnames: list[str])

scripts/p2_round8_component_audit.py:197

↓ 3 callersFunction_write_csv

(path: Path, rows: list[dict[str, Any]], fieldnames: list[str])

scripts/diagnose_paw_energy_bookkeeping.py:122

↓ 3 callersFunctionaccumulate_paw_double_counting_terms

cpp_core/src/paw_energy_terms.cpp:94

↓ 3 callersFunctionallowed_multipole_l_values

cpp_core/src/paw_one_center.cpp:1362

↓ 3 callersFunctionappend_celtot_iter_channel_text

cpp_core/src/module_py_utils.cpp:95

↓ 3 callersFunctionapply_hamiltonian_t_local_gamma

cpp_core/src/hamiltonian.cpp:18

↓ 3 callersFunctionapply_linear_mixing_inplace

Formula: rho_next = rho_prev + beta * residual_preconditioned Example input: rho_prev=[0.5], beta=0.2, residual=[-0.1] Example output: rho_next=[0.48]

cpp_core/src/scf.cpp:1678

↓ 3 callersFunctionbetter_representative

cpp_core/src/symmetry.cpp:213

↓ 3 callersMethodbuild

cpp_core/src/pw_basis.cpp:58

↓ 3 callersFunctionbuild_paw_initial_atomic_density_state

cpp_core/src/paw_initial_density.cpp:271

↓ 3 callersFunctionbuild_paw_qij_partial_wave_l0_diagnostics_by_element

cpp_core/src/paw_one_center.cpp:1798

↓ 3 callersFunctionbuild_paw_species_radial_runtime_data

cpp_core/src/paw_one_center.cpp:2404

↓ 3 callersFunctionbuild_periodic_candidate_grid_indices

cpp_core/src/paw_runtime.cpp:36

↓ 3 callersFunctionbuild_relax_structure_dict

cpp_core/src/module_relax_helpers.cpp:97

↓ 3 callersFunctioncentral_stress_component_from_energy_difference

cpp_core/src/paw_forces_stress.cpp:90

↓ 3 callersFunctionclamp_double_local

cpp_core/src/paw_initial_density.cpp:18

↓ 3 callersFunctionclip_nonnegative_density

cpp_core/src/paw_hamiltonian.cpp:636

↓ 3 callersFunctioncompute_ewald_energy_forces_no_stress

cpp_core/src/ewald.cpp:51

↓ 3 callersFunctioncompute_nbands_selection

cpp_core/src/scf.cpp:3412

↓ 3 callersFunctioncompute_nonlocal_forces_gamma_multi_species

cpp_core/src/nonlocal.cpp:1363

↓ 3 callersFunctioncompute_nonlocal_stress_gamma_multi_species

cpp_core/src/nonlocal.cpp:1568

↓ 3 callersFunctioncompute_overlap_norm_metrics

cpp_core/src/scf.cpp:2946

↓ 3 callersFunctioncompute_single_channel_paw_augmentation

Formula: rho_aug(r) = sum_{k,b} f_{k,b} * rho_aug_{k,b}(r) E_onsite = E_kin + E_hartree + E_xc (callback decomposes and returns each term) Example i

cpp_core/src/scf.cpp:1985

↓ 3 callersFunctioncompute_stress_breakdown_fd_no_pulay

cpp_core/src/paw_energy_terms.cpp:972

↓ 3 callersFunctionconvert_potential_ev_to_ha

cpp_core/src/scf.cpp:1220

↓ 3 callersFunctioncopy_column_block

cpp_core/src/davidson.cpp:1758

↓ 3 callersFunctioncorrect_occ_numbers

Correct f_j ndarray in-place.

docs/kb_sources/open_source_dft_docs/gpaw/setup.py:103

↓ 3 callersFunctioncumulative_radial_grid_dr_integral

cpp_core/src/paw_one_center.cpp:622

↓ 3 callersFunctiondefault_vasp_bin

src/materialdft/config.py:17

↓ 3 callersFunctiondense_matvec

cpp_core/src/eigensolver.cpp:99

↓ 3 callersFunctiondiagnostic_matrix_symmetry_max_abs

cpp_core/src/module_paw_diagnostic_tests.cpp:43

↓ 3 callersFunctionelectronic_convergence_metric_label

cpp_core/src/paw_energy_terms.cpp:34

↓ 3 callersFunctionestimate_axis_limits

cpp_core/src/pw_basis.cpp:22

↓ 3 callersFunctionevaluate_psp_energy_correction_multi_species

cpp_core/src/paw_energy_terms.cpp:256

↓ 3 callersFunctionevaluate_runtime_compensation_shape

cpp_core/src/paw_runtime.cpp:982

↓ 3 callersFunctionevaluate_xc_unpolarized

cpp_core/src/scf.cpp:2372

↓ 3 callersMethodexecute

(self, spec: SimulationSpec, paths: RunPaths)

src/materialdft/backends/types.py:37

↓ 3 callersFunctionextract_effective_settings_from_vasprun

( vasprun_path: Path, settings: dict[str, Any] | None = None, )

src/materialdft/parsers/vasprun.py:237

↓ 3 callersFunctionfinalize_paw_double_counting_terms

cpp_core/src/paw_energy_terms.cpp:107

↓ 3 callersFunctionfinite_temperature_fraction

cpp_core/src/occupations.cpp:33

↓ 3 callersFunctionformat_fortran_exponential_compact_positive

(value: float, width: int, precision: int)

src/materialdft/backends/vasp_like_io.py:1204

↓ 3 callersFunctionformat_fortran_exponential_compact_positive

cpp_core/src/oszicar_io.cpp:93

↓ 3 callersFunctionformat_fortran_scientific

cpp_core/src/module_py_utils.cpp:79

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