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

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

↓ 9 callersFunction_to_per_atom_ev

(total_ha: float, n_atoms: int)

scripts/p2_round17_cycle10_reference_norm_mode_sweep.py:151

↓ 9 callersFunction_to_per_atom_ev

(total_ha: float, n_atoms: int)

scripts/p2_round20_cycle13_tewen_reconcile.py:118

↓ 9 callersMethodcreate_run

(self, spec: SimulationSpec)

src/materialdft/core/store.py:64

↓ 9 callersFunctiondot_conj_raw

cpp_core/src/rmmdiis.cpp:59

↓ 9 callersMethodempty

(self, n=(), global_array=False, realspace=False, q=None)

docs/kb_sources/open_source_dft_docs/gpaw/pw.py:198

↓ 9 callersFunctionexpand_projector_matrix_to_channels

cpp_core/src/paw_runtime.cpp:428

↓ 9 callersFunctionlast_float

scripts/p2_round8_component_audit.py:24

↓ 9 callersFunctionlibxc_available

cpp_core/src/potential.cpp:53

↓ 9 callersFunctions_orthonormalize_columns

S-orthonormalize columns of V in-place. SV is kept in sync as S*V.

cpp_core/src/davidson.cpp:235

↓ 9 callersFunctionsymmetrize_density_inplace

cpp_core/src/density_symmetry.cpp:84

↓ 9 callersFunctiontranspose3

Transpose of 3×3 column-major matrix

cpp_core/src/types.h:117

↓ 8 callersFunction_h2_cubic_spec

H2 molecule in a large cubic box — highly symmetric (Oh point group).

tests/test_density_symmetry.py:24

↓ 8 callersFunction_run

tests/test_nonlocal_force_stress_step11.py:57

↓ 8 callersFunction_run_cpp

tests/test_gga_step14_15.py:129

↓ 8 callersFunction_run_paths

tests/test_density_symmetry.py:66

↓ 8 callersFunction_si_diamond_request

( *, a_ang: float, xc: str, displaced_bohr: float = 0.0, compute_stress: bool = False, )

tests/test_gga_step14_15.py:48

↓ 8 callersFunction_si_request

(second_atom: list[float], *, compute_stress: bool, use_nonlocal: bool = True)

tests/test_nonlocal_force_stress_step11.py:21

↓ 8 callersFunction_weighted_species_sum

scripts/p2_round9_s01_diagnostic.py:143

↓ 8 callersFunction_write_manifest

( case_dir: Path, *, case_id: str, element: str, settings_overrides: dict[str, object] | N

tests/test_gate_step29.py:60

↓ 8 callersFunctiongrid_index

cpp_core/src/occupations.cpp:91

↓ 8 callersFunctionlm_flat_index_runtime

cpp_core/src/paw_one_center.cpp:5436

↓ 8 callersFunctionparse_upf_minimal

cpp_core/src/pseudo_upf.cpp:154

↓ 8 callersFunctions_orthogonalize_against

Project V out of T using the S inner product. SV=S*V and ST=S*T.

cpp_core/src/davidson.cpp:285

↓ 7 callersFunction_last_float

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

scripts/diagnose_paw_energy_bookkeeping.py:26

↓ 7 callersFunction_matmul3

(a: Mat3, b: Mat3)

src/materialdft/backends/symmetry.py:74

↓ 7 callersMethod_paths

(self, run_id: str)

src/materialdft/core/store.py:42

↓ 7 callersFunction_run_cpp

tests/test_spin_step17.py:47

↓ 7 callersFunction_run_cpp

tests/test_davidson_step19.py:83

↓ 7 callersFunction_si_diamond_request

( *, a_ang: float = SI_A_ANG, ecut_ha: float = 8.0, algo: str = "Normal", nbands: int = 0,

tests/test_davidson_step19.py:29

↓ 7 callersFunctionbuild_projection_density_moments_from_matrix

cpp_core/src/paw_one_center.cpp:5466

↓ 7 callersFunctionchecked_n_projectors

cpp_core/src/nonlocal.cpp:101

↓ 7 callersFunctiondetect_symmetry_operations

cpp_core/src/symmetry.cpp:308

↓ 7 callersFunctiondot

cpp_core/src/types.h:42

↓ 7 callersMethodexecute_run

(self, run_id: str)

src/materialdft/execution/service.py:143

↓ 7 callersFunctionformat_fortran_exponential

cpp_core/src/oszicar_io.cpp:32

↓ 7 callersFunctionhartree_potential_r_from_density

cpp_core/src/scf.cpp:2697

↓ 7 callersFunctionorthonormalize_columns

Orthonormalize columns of buf (column-major, n_pw × n_col) in-place using 2-pass modified Gram-Schmidt. Returns number of independent columns.

cpp_core/src/davidson.cpp:17

↓ 7 callersFunctionprojector_matrix_from_channel_coupling

cpp_core/src/paw_runtime.cpp:473

↓ 7 callersFunctionqij_l0_radial_grid_dr_integral

cpp_core/src/paw_one_center.cpp:551

↓ 7 callersFunctionraw_density

scripts/verify_g016a_radial_poisson.py:134

↓ 7 callersFunctionsum_species_weighted_potcar_field_ha

cpp_core/src/paw_energy_terms.cpp:340

↓ 7 callersFunctiontrapezoid_integral

cpp_core/src/paw_one_center.cpp:381

↓ 7 callersFunctiontrapezoid_segment_contribution

Formula: I_seg = 0.5 * (y_left + y_right) * dx Example input: y_left=2.0, y_right=4.0, dx=0.5 Example output: I_seg=1.5

cpp_core/src/paw_one_center.cpp:198

↓ 7 callersFunctionvector_norm

cpp_core/src/ewald.cpp:12

↓ 6 callersFunction_append_varray

(parent: ET.Element, name: str, rows: list[list[float]])

src/materialdft/backends/vasp_like_io.py:1389

↓ 6 callersFunction_execute_static_paw

( *, potcar_path: Path, atoms: list[dict[str, object]], compute_stress: bool, lattice: lis

tests/test_paw_step33.py:58

↓ 6 callersMethod_frac_positions_from_flat_cart

(self, lattice: list[list[float]], x_flat: list[float])

src/materialdft/backends/cpp_core.py:1098

↓ 6 callersFunction_get_ready_result

src/materialdft/api/app.py:301

↓ 6 callersFunction_has_cpp_core

tests/test_density_symmetry.py:16

↓ 6 callersFunction_last_float

(text: str, pattern: str)

scripts/p2_round13_s01_channel_audit.py:22

↓ 6 callersFunction_paths

(tmp_path: Path)

tests/test_cpp_core_backend_nelm.py:18

↓ 6 callersFunction_paths

(tmp_path: Path)

tests/test_vasp_wrapper.py:45

↓ 6 callersFunction_potcar_has_marker

(block_lines: list[str], marker: str)

src/materialdft/backends/vasp_like_io.py:358

↓ 6 callersFunction_run_cpp

(req: dict[str, Any], *, allow_error: bool = False)

tests/test_mixing_step21.py:24

↓ 6 callersFunction_setting_value_case_insensitive

(settings: dict[str, Any], key: str)

src/materialdft/parsers/vasprun.py:200

↓ 6 callersFunction_spec

(mode: str = "static")

tests/test_vasp_wrapper.py:17

↓ 6 callersFunction_static_spec

tests/test_cpp_core_backend_nelm.py:32

↓ 6 callersFunctionadd_core_density_for_xc

Add partial core correction (PCC/NLCC) density to valence density for XC evaluation. Returns rho_val + rho_core if core is non-empty, otherwise return

cpp_core/src/scf.cpp:1195

↓ 6 callersFunctionbuild_nonlocal_form_factor_cache

cpp_core/src/nonlocal.cpp:572

↓ 6 callersFunctionbuild_onsite_density_moments

cpp_core/src/paw_one_center.cpp:5527

↓ 6 callersFunctionbuild_paw_density_multipoles_from_channel_matrix

cpp_core/src/paw_one_center.cpp:5651

↓ 6 callersFunctionbuild_reference_rho_ij

cpp_core/src/paw_one_center.cpp:1251

↓ 6 callersFunctionclip_nonnegative_density

cpp_core/src/paw_one_center.cpp:833

↓ 6 callersFunctioncontraction_flat_square_with_square

cpp_core/src/paw_one_center.cpp:1099

↓ 6 callersFunctionenforce_hermitian

cpp_core/src/eigensolver.cpp:217

↓ 6 callersFunctionfinalize_result

cpp_core/src/davidson.cpp:696

↓ 6 callersFunctionfind

src/materialdft/backends/symmetry.py:256

↓ 6 callersFunctionformat_fortran_exponential

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

src/materialdft/backends/vasp_like_io.py:1169

↓ 6 callersMethodget_result

(self, run_id: str)

src/materialdft/core/store.py:117

↓ 6 callersMethodget_summary

(self, run_id: str)

src/materialdft/core/store.py:92

↓ 6 callersFunctionhartree_potential_spherical

cpp_core/src/paw_one_center.cpp:966

↓ 6 callersFunctionmake_error_output

cpp_core/src/module_output_io.cpp:26

↓ 6 callersFunctionmake_result

cpp_core/src/module_output_io.cpp:38

↓ 6 callersFunctionmake_zero_matrix

cpp_core/src/paw_hamiltonian.cpp:123

↓ 6 callersFunctionmatmul

Matrix-matrix product: C[i][j] = sum_k A[k][j] * B[i][k] (column-major)

cpp_core/src/types.h:96

↓ 6 callersMethodmix

cpp_core/src/mixing.cpp:235

↓ 6 callersFunctionnormalize_setting_token

cpp_core/src/module_case_input.cpp:304

↓ 6 callersFunctionparse_bool_setting

cpp_core/src/module_case_input.cpp:378

↓ 6 callersFunctionparse_vasprun_output

( vasprun_path: Path, mode: str, settings: dict[str, Any], atom_count: int, )

src/materialdft/parsers/vasprun.py:359

↓ 6 callersFunctionreduce_kmesh_to_ibz

cpp_core/src/symmetry.cpp:619

↓ 6 callersFunctionspin_effective_density_with_half_aug

Formula: rho_eff_spin = rho_tilde_spin + 0.5 * rho_aug Example input: rho_tilde_spin=0.7, rho_aug=0.4 Example output: rho_eff_spin=0.9

cpp_core/src/scf.cpp:804

↓ 6 callersFunctionstarts_with

cpp_core/src/potcar_parser.cpp:103

↓ 6 callersFunctionto_ascii_lower

cpp_core/src/module_case_input.cpp:43

↓ 6 callersFunctionto_jet

(value: float | Jet2)

scripts/verify_g013b_lda_derivatives.py:55

↓ 6 callersFunctiontotal_density_from_tilde_and_aug_grid

Formula: rho_total(r) = rho_tilde(r) + rho_aug(r) Example input: rho_tilde=[1.0, 0.8], rho_aug=[0.2, -0.1] Example output: rho_total=[1.2, 0.7]

cpp_core/src/scf.cpp:1135

↓ 5 callersFunction_backend

(tmp_path: Path)

tests/test_vasp_wrapper.py:58

↓ 5 callersFunction_element_scalar

(meta: dict[str, Any], key: str)

scripts/p2_round14_cycle7_nuclear_local_reconcile.py:113

↓ 5 callersFunction_extract_energy

(calc: ET.Element, key: str)

src/materialdft/parsers/vasprun.py:107

↓ 5 callersFunction_extract_potcar

(tmp_path: Path, species: str, archive: Path | None = POTPAW_PBE_ARCHIVE)

tests/test_paw_step31.py:42

↓ 5 callersFunction_find_str

(root: ET.Element, name: str)

src/materialdft/parsers/vasprun.py:61

↓ 5 callersFunction_harmonic_stub

( *, eq_cart_by_atom: list[list[float]], k_diag_by_atom: list[list[float]] | None = None, volu

tests/test_relax_step22_26.py:75

↓ 5 callersFunction_last_float

(text: str, pattern: str)

scripts/p2_round9_s01_diagnostic.py:21

↓ 5 callersFunction_latest_run_spec

(runs_dir: Path)

tests/test_gate_step29.py:112

↓ 5 callersFunction_path_is_regular_file

scripts/run_eval_bridge.py:178

↓ 5 callersFunction_run_cpp

tests/test_multispecies_step12_13.py:54

↓ 5 callersFunction_run_cpp

tests/test_magmom_seed.py:21

↓ 5 callersMethod_run_fixture

(self, fixture_name: str)

tests/test_vasprun_parser.py:29

↓ 5 callersMethod_runtime_policy

(self, spec: SimulationSpec)

src/materialdft/backends/cpp_core.py:217

↓ 5 callersFunction_service_with_backend

(monkeypatch, tmp_path, backend: _BackendStub)

tests/test_execution_service.py:84

↓ 5 callersFunction_spec

(case_id: str, mode: str = "static")

tests/test_execution_service.py:13

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