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

⨍ Functions 2,216◇ Types & classes 211↳ Endpoints 18
↓ 2 callersFunction_find_julia
()
tests/test_multispecies_step12_13.py:42
↓ 2 callersFunction_find_julia
()
tests/test_stress_step18.py:38
↓ 2 callersFunction_flatten_numbers
(obj: Any)
tests/test_refactor_formula_parity.py:244
↓ 2 callersFunction_flatten_numbers
(obj: Any)
tests/test_scf_stepwise_cycle.py:105
↓ 2 callersFunction_fmt_vec
(v: list[float])
src/materialdft/backends/vasp_like_io.py:186
↓ 2 callersFunction_formula_sum_ev
(terms_ev: dict[str, float])
scripts/diagnose_paw_energy_bookkeeping.py:110
↓ 2 callersFunction_frac_from_cart
(cart: list[float], lattice: list[list[float]])
src/materialdft/backends/cpp_core.py:85
↓ 2 callersFunction_frac_to_cart
(frac: list[float], lattice: list[list[float]])
tests/test_relax_step22_26.py:12
↓ 2 callersFunction_h2_spec
(*, isym: int)
tests/test_symmetry_step27.py:224
↓ 2 callersFunction_h_atom_spin_request
()
tests/test_spin_step17.py:53
↓ 2 callersFunction_kpoint_parallel_anderson_parity_request
(*, omp_threads: int)
tests/test_refactor_formula_parity.py:209
↓ 2 callersFunction_lattice_volume
(lattice: list[list[float]])
src/materialdft/backends/cpp_core.py:175
↓ 2 callersFunction_lattice_volume
(lattice: list[list[float]])
tests/test_relax_step22_26.py:20
↓ 2 callersFunction_legacy_retry_max_iter
(base_iter: int, aggressive: bool, residual_ratio: float)
tests/test_refactor_formula_parity.py:47
↓ 2 callersFunction_legacy_select_effective_nbands
( n_pw: int, n_electrons: int, user_nbands_setting: int, )
tests/test_refactor_formula_parity.py:26
↓ 2 callersFunction_load_json
(path: Path)
scripts/p2_round15_cycle8_reference_occupancy_audit.py:17
↓ 2 callersFunction_load_json
(path: Path)
scripts/run_eval_bridge.py:169
↓ 2 callersFunction_load_json
(path: Path)
scripts/p2_round11_s01_onsite_decomposition.py:17
↓ 2 callersFunction_load_json
(path: Path)
scripts/p2_round13_rho_normalization_probe.py:18
↓ 2 callersFunction_load_json
(path: Path)
scripts/p2_round19_cycle12_ebar_spotcheck.py:17
↓ 2 callersFunction_load_json
(path: Path)
scripts/p2_round16_cycle9_formalism_reaudit.py:17
↓ 2 callersFunction_load_json
(path: Path)
scripts/p2_round21_cycle14_dc_channel_reconcile.py:17
↓ 2 callersFunction_load_json
(path: Path)
scripts/p2_round22_cycle15_optionA_authoritative_hxc.py:17
↓ 2 callersFunction_load_json
(path: Path)
scripts/p2_round13_s01_channel_audit.py:18
↓ 2 callersFunction_load_json
(path: Path)
scripts/p2_round8_component_audit.py:17
↓ 2 callersFunction_load_json
(path: Path)
scripts/p2_round14_cycle7_nuclear_local_reconcile.py:17
↓ 2 callersFunction_load_json
(path: Path)
scripts/p2_round12_s01_path_reconcile.py:17
↓ 2 callersFunction_load_json
(path: Path)
scripts/p2_round17_cycle10_reference_norm_mode_sweep.py:17
↓ 2 callersFunction_load_json
(path: Path)
scripts/p2_round20_cycle13_tewen_reconcile.py:17
↓ 2 callersFunction_max_atom_norm_flat
(vec: list[float])
src/materialdft/backends/cpp_core.py:157
↓ 2 callersFunction_max_force_norm
(forces: list[list[float]])
src/materialdft/parsers/vasprun.py:164
↓ 2 callersFunction_mean
(values: list[float])
scripts/p2_round16_cycle9_formalism_reaudit.py:143
↓ 2 callersFunction_mean
(values: list[float])
scripts/p2_round17_cycle10_reference_norm_mode_sweep.py:147
↓ 2 callersFunction_na_fcc_metal_proxy_request
( *, algo: str, ecut_ha: float = 20.0, nbands: int = 12, nelm: int = 120, rho_tol_inf:
tests/test_rmmdiis_step20.py:69
↓ 2 callersFunction_outcar_scf_energy_rows
(output: dict[str, Any], diagnostics: dict[str, Any])
src/materialdft/backends/vasp_like_io.py:681
↓ 2 callersFunction_parse_forces
Parse forces matrix [N, 3] in eV/Ang.
scripts/evaluate_parity_gate_b.py:63
↓ 2 callersFunction_parse_inputs_payload
(payload: dict[str, Any])
src/materialdft/api/app.py:91
↓ 2 callersMethod_parse_isym
(self, settings: dict[str, Any])
src/materialdft/backends/cpp_core.py:810
↓ 2 callersMethod_parse_relax_structure
( self, structure: dict[str, Any] )
src/materialdft/backends/cpp_core.py:546
↓ 2 callersFunction_parse_scalar
(value: str)
src/materialdft/contracts/vasp_input_manifest.py:38
↓ 2 callersFunction_parse_stress
Parse 3x3 stress tensor in kbar.
scripts/evaluate_parity_gate_b.py:81
↓ 2 callersFunction_parse_structure
(struct_node: ET.Element | None, symbols: list[str])
src/materialdft/parsers/vasprun.py:137
↓ 2 callersFunction_paths
(tmp_path: Path)
tests/test_symmetry_step27.py:210
↓ 2 callersFunction_pct_abs_reduction
(before: float, after: float)
scripts/p2_round21_cycle14_dc_channel_reconcile.py:101
↓ 2 callersMethod_potential_entries
(self, spec: SimulationSpec)
src/materialdft/backends/cpp_core.py:255
↓ 2 callersFunction_probe_gvecs
()
tests/test_hamiltonian_step3a.py:22
↓ 2 callersFunction_resolve_archive
(filename: str, env_var: str)
tests/test_paw_step30_35.py:18
↓ 2 callersMethod_resolve_paw_potcar_by_element
(self, spec: SimulationSpec)
src/materialdft/backends/cpp_core.py:385
↓ 2 callersFunction_resolve_setting_int
(settings: dict[str, Any], root: ET.Element, key: str)
src/materialdft/parsers/vasprun.py:208
↓ 2 callersFunction_resolved_potcar_library_root
(potcar_root: Path, potcar_set: str | None)
scripts/run_eval_bridge.py:350
↓ 2 callersMethod_resources
(self, spec: SimulationSpec)
src/materialdft/backends/cpp_core.py:222
↓ 2 callersFunction_run_case
(*, element: str, lattice: list[list[float]], atoms: list[list[float]], settings: dict)
tests/test_energy_closure_step8.py:19
↓ 2 callersFunction_run_cpp
(req: dict)
tests/test_smearing_step16.py:41
↓ 2 callersFunction_run_cpp
(req: dict[str, Any])
tests/test_scf_stepwise_cycle.py:27
↓ 2 callersFunction_run_surface_probe
(*, ismear: int, sigma_ev: float)
tests/test_smearing_step16.py:47
↓ 2 callersFunction_service
()
tests/test_execution_service.py:41
↓ 2 callersFunction_settings_has_key_case_insensitive
(settings: dict[str, Any], key: str)
src/materialdft/backends/cpp_core.py:137
↓ 2 callersFunction_settings_has_key_case_insensitive
(settings: dict[str, Any], key: str)
scripts/run_eval_bridge.py:185
↓ 2 callersFunction_si_potcar_path
()
tests/test_vext_potcar.py:19
↓ 2 callersFunction_si_request
( *, algo: str, ecut_ha: float = 20.0, nbands: int = 8, nelm: int = 200, rho_tol_inf:
tests/test_rmmdiis_step20.py:21
↓ 2 callersFunction_si_request_high_accuracy_for_fd
( *, lattice_ang: list[list[float]], xc: str = "PBE", ecut_ha: float = 15.0, kgrid: tuple[
tests/test_stress_step18.py:97
↓ 2 callersFunction_si_slab_proxy_request
( *, imix: int, bmix: float, amix: float = 0.2, nelm: int = 80, rho_tol_inf: float = 1
tests/test_mixing_step21.py:85
↓ 2 callersFunction_sih4_positions
(delta_frac: float, displacement_bohr: float = 0.0)
tests/test_multispecies_step12_13.py:60
↓ 2 callersMethod_slices
(self, indices)
docs/kb_sources/open_source_dft_docs/gpaw/lcao_wavefunctions.py:554
↓ 2 callersFunction_strained_lattice
(sign: float)
tests/test_stress_step18.py:352
↓ 2 callersFunction_strained_lattice_xx
(a_ang: float, sign: float, delta: float)
tests/test_stress_step18.py:144
↓ 2 callersFunction_stress_to_vasp_convention
(output: dict[str, Any])
src/materialdft/backends/vasp_like_io.py:289
↓ 2 callersFunction_structure_to_cart_positions
Convert structure positions to Cartesian Angstrom coordinates.
scripts/evaluate_parity_gate_b.py:153
↓ 2 callersFunction_synthetic_potcar_text
()
tests/test_gate_step29.py:19
↓ 2 callersFunction_synthetic_potcar_text_with_reference_terms
( *, eatom_ev: float, pscenc_ev: float, dexc_ev: float = 0.0, )
tests/test_cpp_core.py:61
↓ 2 callersMethod_tail
(self, path: Path, lines: int = 60)
src/materialdft/backends/vasp_wrapper.py:33
↓ 2 callersMethod_utcnow
(self)
src/materialdft/execution/service.py:32
↓ 2 callersFunction_wrap01
(x: float)
src/materialdft/backends/symmetry.py:12
↓ 2 callersFunction_write_csv
(path: Path, rows: list[dict[str, Any]], fieldnames: list[str])
scripts/p2_round13_rho_normalization_probe.py:83
↓ 2 callersFunction_write_csv
(path: Path, rows: list[dict[str, Any]], fieldnames: list[str])
scripts/p2_round16_cycle9_formalism_reaudit.py:158
↓ 2 callersFunction_write_csv
(path: Path, rows: list[dict[str, Any]], fieldnames: list[str])
scripts/p2_round9_s01_diagnostic.py:183
↓ 2 callersFunction_write_csv
(path: Path, rows: list[dict[str, Any]], fieldnames: list[str])
scripts/p2_round14_cycle7_nuclear_local_reconcile.py:127
↓ 2 callersFunction_write_oszicar
(path: Path, output: dict[str, Any], diagnostics: dict[str, Any])
src/materialdft/backends/vasp_like_io.py:1159
↓ 2 callersFunction_write_outcar
( path: Path, structure: dict[str, Any], output: dict[str, Any], diagnostics: dict[str, Any],
src/materialdft/backends/vasp_like_io.py:794
↓ 2 callersFunction_xc_request
(*, xc: str, allow_xc_fallback: bool)
tests/test_paw_step34.py:174
↓ 2 callersFunctionadaptive_linear_mixing_beta
Formula: beta_{n+1} = max(0.05, 0.5*beta_n), if r_n > 1.02*r_{n-1} min(beta_max, 1.2*beta_n), if r_n < 0.7*r_{n-1} beta_n, otherwise Example input: be
cpp_core/src/scf.cpp:679
↓ 2 callersFunctionall_finite_stress
cpp_core/src/paw_forces_stress.cpp:337
↓ 2 callersFunctionappend_lmaxmix_lm_tail
cpp_core/src/module_impl.cpp:112
↓ 2 callersFunctionappend_oszicar_iteration
cpp_core/src/oszicar_io.cpp:132
↓ 2 callersFunctionapply_channel_solve_metrics_to_result
cpp_core/src/scf.cpp:2071
↓ 2 callersFunctionapply_h_to_basis
cpp_core/src/eigensolver.cpp:118
↓ 2 callersFunctionapply_infinitesimal_strain
cpp_core/src/paw_energy_terms.cpp:214
↓ 2 callersFunctionblocked_davidson_eigensolver
cpp_core/src/davidson.cpp:1810
↓ 2 callersFunctionbuild_density_from_partial_waves
cpp_core/src/paw_hamiltonian.cpp:481
↓ 2 callersFunctionbuild_kinetic_matrix
cpp_core/src/paw_hamiltonian.cpp:518
↓ 2 callersFunctionbuild_kinetic_matrix_from_partial_waves
cpp_core/src/paw_one_center.cpp:905
↓ 2 callersFunctionbuild_natural_cubic_second_derivatives
cpp_core/src/paw_runtime.cpp:869
↓ 2 callersFunctionbuild_nonlocal_form_factor_caches_for_pseudos
cpp_core/src/paw_runtime.cpp:1126
↓ 2 callersFunctionbuild_onsite_energy_correction
cpp_core/src/paw_one_center.cpp:6147
↓ 2 callersFunctionbuild_onsite_paw_correction_functional
cpp_core/src/paw_one_center.cpp:6296
↓ 2 callersFunctionbuild_paw_atom_radial_interpolation
cpp_core/src/paw_runtime.cpp:525
↓ 2 callersFunctionbuild_paw_labeled_nonlocal_ops_from_pseudos
cpp_core/src/paw_nonlocal_runtime.cpp:12
↓ 2 callersFunctionbuild_paw_pseudo_one_center_matrix_dc_terms_from_rho_matrix
cpp_core/src/paw_one_center.cpp:3945
↓ 2 callersFunctionbuild_preconditioned_residual_correction
cpp_core/src/davidson.cpp:606
↓ 2 callersFunctionbuild_uniform_density_profile
cpp_core/src/paw_initial_density.cpp:554
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