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

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

↓ 3 callersFunctionfractional_min_image_delta_runtime

cpp_core/src/paw_runtime.cpp:32

↓ 3 callersFunctiongeneralized_vasp_blocked_davidson_eigensolver

cpp_core/src/davidson.cpp:1190

↓ 3 callersMethodget_partial_waves_for_atomic_orbitals

Get those states phit that represent a real atomic state. This typically corresponds to the (truncated) partial waves (PAW) or a sing

docs/kb_sources/open_source_dft_docs/gpaw/setup.py:159

↓ 3 callersFunctionhartree_energy_from_density_multipoles

cpp_core/src/paw_one_center.cpp:5827

↓ 3 callersFunctionindex_to_frac

Convert integer grid index (p,q,r) to fractional k-point coordinate. s2[d] is twice the KPOINTS user shift in numerator units.

cpp_core/src/symmetry.cpp:284

↓ 3 callersFunctionintegrate_real_space_density

cpp_core/src/scf.cpp:342

↓ 3 callersFunctioninterpolate_potcar_local_potential_q

cpp_core/src/potential.cpp:379

↓ 3 callersFunctioninterpolate_projector_form_factor

cpp_core/src/nonlocal.cpp:620

↓ 3 callersFunctioninterpolate_projector_form_factor_with_derivative_impl

cpp_core/src/nonlocal.cpp:430

↓ 3 callersFunctionis_marker_line

cpp_core/src/potcar_parser.cpp:210

↓ 3 callersFunctionkinetic_diagonal_gamma

cpp_core/src/hamiltonian.cpp:8

↓ 3 callersFunctionlagrange

(q: float, idx: tuple[int, int, int, int])

tests/test_nonlocal_step9_step10.py:116

↓ 3 callersMethodlast_step_used_broyden2

cpp_core/src/mixing.h:45

↓ 3 callersFunctionlm_l_quantum_from_flat_index

cpp_core/src/module_impl.cpp:104

↓ 3 callersFunctionlocal_potential_r_multi_species

cpp_core/src/potential.cpp:216

↓ 3 callersFunctionlocal_potential_r_single_species

cpp_core/src/potential.cpp:206

↓ 3 callersFunctionmake_g_to_flat_map

cpp_core/src/pw_index.h:40

↓ 3 callersFunctionmake_uniform_grid

cpp_core/src/paw_hamiltonian.cpp:75

↓ 3 callersFunctionmake_zero_matrix

cpp_core/src/paw_forces_stress.cpp:57

↓ 3 callersFunctionmatrix_scale

cpp_core/src/paw_hamiltonian.cpp:149

↓ 3 callersFunctionmax_q_for_pw_and_kpoints

cpp_core/src/module_hamiltonian_tests.cpp:32

↓ 3 callersFunctionmaybe_kerker_precondition_residual

cpp_core/src/scf.cpp:1503

↓ 3 callersFunctionmix_single_density_channel

cpp_core/src/scf.cpp:1694

↓ 3 callersFunctionmonkhorst_pack_grid

cpp_core/src/kpoints.cpp:28

↓ 3 callersFunctionnonlocal_energy_from_eigensystem

cpp_core/src/nonlocal.cpp:1194

↓ 3 callersFunctionnorm_raw

cpp_core/src/rmmdiis.cpp:67

↓ 3 callersFunctionnormalize_xc_label

cpp_core/src/scf.cpp:428

↓ 3 callersFunctionone_center_double_counting_from_terms

cpp_core/src/paw_one_center.cpp:4833

↓ 3 callersFunctionorthogonalize_against

cpp_core/src/eigensolver.cpp:64

↓ 3 callersFunctionparse_int_setting_case_insensitive

cpp_core/src/module_case_input.cpp:388

↓ 3 callersFunctionparse_lattice_ang

cpp_core/src/module_case_input.cpp:104

↓ 3 callersFunctionparse_optional_double_list_setting

cpp_core/src/module_case_input.cpp:443

↓ 3 callersFunctionparse_paw_qij_matrix_for_projectors

cpp_core/src/paw_one_center.cpp:128

↓ 3 callersFunctionperiodic_close

cpp_core/src/symmetry.cpp:27

↓ 3 callersFunctionperiodic_delta

Periodic distance

cpp_core/src/symmetry.cpp:22

↓ 3 callersFunctionpotcar_dataset_to_upf_like_pseudo

cpp_core/src/paw_runtime.cpp:237

↓ 3 callersFunctionpotential_ha_to_ev

cpp_core/src/module_py_utils.cpp:209

↓ 3 callersFunctionprepare_potcar_local_potential_series

cpp_core/src/paw_runtime.cpp:187

↓ 3 callersFunctionradial_charge_integral_4pi

cpp_core/src/paw_projector.cpp:283

↓ 3 callersFunctionradial_grid_dr_integral

cpp_core/src/paw_one_center.cpp:433

↓ 3 callersFunctionradial_one_center_hartree

cpp_core/src/paw_one_center.cpp:6426

↓ 3 callersFunctionradial_weighted_value_4pi_r2

Formula: weighted(r) = 4*pi*r^2*f(r) Example input: r=2.0 bohr, f(r)=0.25 Example output: weighted(r)=12.5663706144

cpp_core/src/paw_one_center.cpp:216

↓ 3 callersFunctionrequire_list

cpp_core/src/module_case_input.cpp:26

↓ 3 callersFunctionresample_uniform_source_to_target

cpp_core/src/paw_runtime.cpp:102

↓ 3 callersFunctionresolve_oszicar_path_from_env

cpp_core/src/oszicar_io.cpp:120

↓ 3 callersFunctionrmm_diis_eigensolver

cpp_core/src/rmmdiis.cpp:241

↓ 3 callersFunctionrun

(atom2: list[float])

tests/test_ewald_step7.py:47

↓ 3 callersMethodset_orthonormalized

docs/kb_sources/open_source_dft_docs/gpaw/fdpw.py:255

↓ 3 callersFunctionsigned_delta_from_history

cpp_core/src/oszicar_io.cpp:105

↓ 3 callersMethodslices

docs/kb_sources/open_source_dft_docs/gpaw/lcao_wavefunctions.py:561

↓ 3 callersFunctionsmooth_pbe_xcenc_unpolarized

cpp_core/src/paw_one_center.cpp:5088

↓ 3 callersFunctionspherical_bessel_j0

cpp_core/src/nonlocal.cpp:16

↓ 3 callersFunctionspherical_bessel_j1

cpp_core/src/nonlocal.cpp:24

↓ 3 callersFunctionspherical_harmonic_y00_normalization

cpp_core/src/paw_one_center.cpp:3420

↓ 3 callersFunctionsum_three_terms

Formula: v_sum = a + b + c Example input: a=1.0, b=2.0, c=3.0 Example output: v_sum=6.0

cpp_core/src/scf.cpp:662

↓ 3 callersFunctionto_ascii_upper_local

cpp_core/src/module_potcar_io.cpp:21

↓ 3 callersFunctionto_mat3d

Mat3i → Mat3d conversion

cpp_core/src/types.h:145

↓ 3 callersFunctiontop_left_slice

cpp_core/src/paw_hamiltonian.cpp:287

↓ 3 callersFunctiontotal_density_from_tilde_and_aug

Formula: rho_total = rho_tilde + rho_aug Example input: rho_tilde=1.2, rho_aug=0.3 Example output: rho_total=1.5

cpp_core/src/scf.cpp:797

↓ 3 callersMethodupdate_status

(self, run_id: str, status: RunStatus)

src/materialdft/core/store.py:98

↓ 3 callersFunctionvasp_xc_excor_para_terms

cpp_core/src/paw_one_center.cpp:4340

↓ 3 callersFunctionvec3_norm_local

cpp_core/src/paw_initial_density.cpp:19

↓ 3 callersFunctionwrap_fractional_component

cpp_core/src/module_case_input.cpp:513

↓ 3 callersFunctionwrap_fractional_component_local

cpp_core/src/paw_initial_density.cpp:20

↓ 3 callersFunctionwrap_minimum_image_component

cpp_core/src/paw_initial_density.cpp:599

↓ 3 callersFunctionwrap_to_first_bz

Wrap k to [-0.5, 0.5)

cpp_core/src/symmetry.cpp:62

↓ 3 callersFunctionwrite_column_block

cpp_core/src/davidson.cpp:1774

↓ 3 callersFunctionxc_energy_spherical_lda

cpp_core/src/paw_hamiltonian.cpp:644

↓ 3 callersFunctionzero_stress_rows

cpp_core/src/module_relax_helpers.cpp:15

↓ 2 callersMethod__init__

(self, data, xc, lmax=0, basis=None, filter=None, backwards_compatible=True)

docs/kb_sources/open_source_dft_docs/gpaw/setup.py:728

↓ 2 callersFunction_al_simple_cubic

tests/test_symmetry_step27.py:36

↓ 2 callersFunction_append_outcar_free_energy_block

( lines: list[str], output: dict[str, Any], run_meta: dict[str, Any], *, scf_step: int | N

src/materialdft/backends/vasp_like_io.py:600

↓ 2 callersFunction_append_structure

(root: ET.Element, name: str, lattice: list[list[float]], atoms: list[dict[str, Any]])

src/materialdft/backends/vasp_like_io.py:1406

↓ 2 callersMethod_apply_gate_min_nelm

(self, spec: SimulationSpec, settings: dict[str, Any])

src/materialdft/backends/cpp_core.py:242

↓ 2 callersMethod_apply_potential_overrides

( self, spec: SimulationSpec, request: dict[str, Any], overrides: dict[str, An

src/materialdft/backends/cpp_core.py:471

↓ 2 callersMethod_apply_selective_projection

( self, values: list[list[float]], selective_mask: list[list[bool]] )

src/materialdft/backends/cpp_core.py:1077

↓ 2 callersMethod_apply_symmetry_postprocess

(self, payload: dict[str, Any], sym_ctx: dict[str, Any])

src/materialdft/backends/cpp_core.py:882

↓ 2 callersFunction_as_bool

(value: Any, default: bool = False)

src/materialdft/backends/cpp_core.py:115

↓ 2 callersFunction_as_float

src/materialdft/parsers/vasprun.py:191

↓ 2 callersFunction_bn_zincblende_primitive

tests/test_symmetry_step27.py:58

↓ 2 callersFunction_canon_triplet

(values: tuple[float, float, float])

tests/test_kpoints_step6.py:19

↓ 2 callersFunction_cart_from_frac

(frac: list[float], lattice: list[list[float]])

src/materialdft/backends/vasp_like_io.py:76

↓ 2 callersFunction_discover_case_manifests

Discover case manifests keyed by case_id; keep first hit and record duplicates.

scripts/evaluate_parity_gate_b.py:31

↓ 2 callersFunction_elements_from_manifest

(manifest: dict[str, Any])

scripts/run_eval_bridge.py:317

↓ 2 callersFunction_energy_per_atom_ev

Return energy_per_atom in eV, with guarded sigma0 fallback for static/relax modes only.

scripts/evaluate_parity_gate_b.py:120

↓ 2 callersFunction_env_float

(name: str, default: float)

scripts/run_eval_bridge.py:31

↓ 2 callersFunction_env_float_any

(name: str, default: float)

scripts/run_eval_bridge.py:53

↓ 2 callersFunction_execute_calc

(spec: SimulationSpec, *, mode: str)

src/materialdft/api/app.py:309

↓ 2 callersFunction_execute_case

( *, case_dir: Path, potcar_root: Path, apply_nloc: bool, ref_scale: float, )

scripts/p2_round15_cycle8_reference_occupancy_audit.py:78

↓ 2 callersFunction_execute_case

( *, case_dir: Path, potcar_root: Path, alpha_enabled: bool, eatom_enabled: bool, onsi

scripts/p2_round8_component_audit.py:140

↓ 2 callersMethod_execute_relax

(self, module: Any, spec: SimulationSpec)

src/materialdft/backends/cpp_core.py:1347

↓ 2 callersFunction_extract_ismear

Extract input.settings.ismear as int, when available.

scripts/evaluate_parity_gate_b.py:136

↓ 2 callersFunction_extract_pp_local_ry_values

tests/test_potential_step2a.py:25

↓ 2 callersFunction_extract_sq_terms

(out: dict[str, Any])

scripts/p2_round8_component_audit.py:175

↓ 2 callersMethod_extract_termination_msg

(self, *, stderr_tail: str, stdout_tail: str)

src/materialdft/execution/service.py:35

↓ 2 callersFunction_extract_varray

(calc: ET.Element, name: str)

src/materialdft/parsers/vasprun.py:121

↓ 2 callersFunction_file_ref

(path: Path, base: Path)

src/materialdft/backends/vasp_like_io.py:1593

↓ 2 callersFunction_final_structure

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

src/materialdft/backends/vasp_like_io.py:128

↓ 2 callersFunction_find_float

(root: ET.Element, name: str)

src/materialdft/parsers/vasprun.py:51

↓ 2 callersFunction_find_julia

tests/test_dftk_energy_step8_step10.py:38

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