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

⨍ Functions 2,216◇ Types & classes 211↳ Endpoints 18
↓ 2 callersFunctionbuild_weighted_periodic_gaussian_profile_field
cpp_core/src/paw_initial_density.cpp:697
↓ 2 callersFunctioncache_uses_uniform_q_step
cpp_core/src/nonlocal.cpp:179
↓ 2 callersMethodcalculate_coulomb_corrections
Calculate "Coulomb" energies.
docs/kb_sources/open_source_dft_docs/gpaw/setup.py:440
↓ 2 callersMethodcalculate_hamiltonian_matrix
(self, hamiltonian, wfs, kpt, Vt_xMM=None, root=-1, add_kinetic=True)
docs/kb_sources/open_source_dft_docs/gpaw/lcao_eigensolver.py:32
↓ 2 callersMethodcalculate_integral_potentials
Calculates a set of potentials using func.
docs/kb_sources/open_source_dft_docs/gpaw/setup.py:492
↓ 2 callersMethodcalculate_vvx_interactions
Calculate valence valence interactions for generic interaction.
docs/kb_sources/open_source_dft_docs/gpaw/setup.py:528
↓ 2 callersMethodcancel_run
(self, run_id: str)
src/materialdft/core/store.py:104
↓ 2 callersFunctioncartesian_g_from_fft_index_local
cpp_core/src/paw_initial_density.cpp:78
↓ 2 callersFunctioncentral_force_component_from_energy_difference
cpp_core/src/paw_forces_stress.cpp:78
↓ 2 callersFunctioncheck_grid_rotation_compatibility
cpp_core/src/symmetry.cpp:410
↓ 2 callersFunctioncheck_klattice_basic
cpp_core/src/symmetry.cpp:385
↓ 2 callersFunctioncholesky_lower_hermitian
cpp_core/src/eigensolver.cpp:234
↓ 2 callersFunctioncholesky_pivot_floor
cpp_core/src/davidson.cpp:325
↓ 2 callersFunctionclamp_double
cpp_core/src/module_case_input.cpp:509
↓ 2 callersFunctioncomplex_vector_finite
cpp_core/src/paw_hamiltonian.cpp:827
↓ 2 callersFunctioncompose_symmetric_paw_onsite_hamiltonian_terms
cpp_core/src/paw_onsite_hamiltonian_runtime.cpp:69
↓ 2 callersFunctioncompute_cubic_spline_coefficients
Compute natural cubic spline coefficients for uniform-grid data. Input: y[0..n-1] on uniform grid with spacing h. Output: b, c, d vectors such that f
cpp_core/src/potcar_parser.cpp:22
↓ 2 callersFunctioncompute_density_gradient
cpp_core/src/scf.cpp:2132
↓ 2 callersFunctioncompute_occupations_kpoints
cpp_core/src/occupations.cpp:377
↓ 2 callersFunctioncompute_onsite_unweighted_potential_moments
cpp_core/src/paw_one_center.cpp:6597
↓ 2 callersFunctioncompute_spin_paw_augmentation
cpp_core/src/scf.cpp:2022
↓ 2 callersFunctioncontinuum_potential
( angular_l: int, r: float, r_min: float, r_max: float, raw_density: Callable[[float], flo
scripts/verify_g016a_radial_poisson.py:82
↓ 2 callersFunctioncontract_reference_density_with_qij
cpp_core/src/paw_initial_density.cpp:111
↓ 2 callersFunctioncopy_column
cpp_core/src/davidson.cpp:1034
↓ 2 callersFunctioncore_charge_available
cpp_core/src/paw_hamiltonian.cpp:858
↓ 2 callersFunctioncount_atoms_by_species
cpp_core/src/paw_one_center.cpp:171
↓ 2 callersFunctioncumulative_log_simpson
(r: list[float], f: list[float], suffix: bool)
scripts/verify_g014a_lm_one_center_dc_terms.py:34
↓ 2 callersFunctiondavidson_eigensolver
cpp_core/src/davidson.cpp:718
↓ 2 callersFunctiondefault_potcar_root
()
src/materialdft/config.py:36
↓ 2 callersFunctiondense_fallback
Dense fallback: build full H matrix via h_op on identity columns, then use LAPACK.
cpp_core/src/davidson.cpp:129
↓ 2 callersFunctiondense_generalized_fallback
Dense generalized fallback: build full H and S via callbacks, then use LAPACK.
cpp_core/src/davidson.cpp:175
↓ 2 callersFunctiondense_matvec_col_major
cpp_core/src/scf.cpp:2817
↓ 2 callersFunctiondensity_integral_4pi_nonnegative
cpp_core/src/paw_hamiltonian.cpp:660
↓ 2 callersFunctiondensity_weighted_average_unpolarized
cpp_core/src/scf.cpp:2899
↓ 2 callersFunctiondeposit_compensation_channel_density_to_grid
cpp_core/src/paw_runtime.cpp:1022
↓ 2 callersFunctiondeposit_radial_profile_to_grid
cpp_core/src/paw_runtime.cpp:734
↓ 2 callersFunctiondiagnose_generalized_initial_subspace_preparation
cpp_core/src/davidson.cpp:1100
↓ 2 callersFunctiondiagonalize_hermitian_davidson
cpp_core/src/eigensolver.cpp:610
↓ 2 callersFunctiondot_conj
cpp_core/src/eigensolver.cpp:42
↓ 2 callersMethodempty
(self, n=(), global_array=False, realspace=False)
docs/kb_sources/open_source_dft_docs/gpaw/lcao_wavefunctions.py:146
↓ 2 callersFunctionenv_double_or_default
cpp_core/src/paw_one_center.cpp:55
↓ 2 callersFunctionenv_upper_or_default
cpp_core/src/paw_one_center.cpp:68
↓ 2 callersFunctionequivalent
(i: int, j: int)
src/materialdft/backends/symmetry.py:367
↓ 2 callersFunctionestimate_axis_limit_reals
cpp_core/src/pw_basis.cpp:41
↓ 2 callersFunctionevaluate_lda_pw92_unpolarized_ang
cpp_core/src/lda_xc_kernel.h:112
↓ 2 callersFunctionevaluate_lda_xc_response_kernel
cpp_core/src/paw_one_center.cpp:3436
↓ 2 callersFunctionevaluate_lm_one_center_double_counting_side
cpp_core/src/paw_one_center.cpp:5882
↓ 2 callersFunctionevaluate_raw_lm_hxc_double_counting_side
cpp_core/src/paw_one_center.cpp:6033
↓ 2 callersFunctionevaluate_xc_spin_polarized
cpp_core/src/scf.cpp:2406
↓ 2 callersFunctionextract_element_symbol
cpp_core/src/potcar_parser.cpp:329
↓ 2 callersFunctionfinite_difference_forward
Formula: d_forward = (y1 - y0) / (x1 - x0) Example input: y1=4.0, y0=1.0, dx=1.5 Example output: d_forward=2.0
cpp_core/src/paw_one_center.cpp:349
↓ 2 callersFunctionflat_occupancy_buffers_complete
cpp_core/src/paw_onsite_hamiltonian_runtime.cpp:24
↓ 2 callersFunctionfractional_phase_local
cpp_core/src/paw_initial_density.cpp:103
↓ 2 callersFunctiongamma_centered_grid
cpp_core/src/kpoints.cpp:69
↓ 2 callersFunctiongemm_n_n
cpp_core/src/rmmdiis.cpp:75
↓ 2 callersMethodget_den_mat_block_blacs
(self, f_n, C_nM, redistributor)
docs/kb_sources/open_source_dft_docs/gpaw/lcao_wavefunctions.py:838
↓ 2 callersMethodget_description
(self)
docs/kb_sources/open_source_dft_docs/gpaw/setup.py:1236
↓ 2 callersMethodget_paths
(self, run_id: str)
src/materialdft/core/store.py:52
↓ 2 callersMethodget_wave_function_array
(self, n, k, s, realspace=True, cut=True, periodic=False)
docs/kb_sources/open_source_dft_docs/gpaw/pw.py:483
↓ 2 callersFunctiongga_sigma_from_radial_gradient
Formula: sigma = |grad rho|^2 ; for spherical 1D radial grid, sigma=(drho/dr)^2 Example input: drho_dr=-3.0 Example output: sigma=9.0
cpp_core/src/paw_one_center.cpp:370
↓ 2 callersFunctiongrid_product
cpp_core/src/occupations.cpp:87
↓ 2 callersFunctionhartree_energy_grid
(r: list[float], density_by_lm: list[list[float]])
scripts/verify_g014a_lm_one_center_dc_terms.py:77
↓ 2 callersFunctionhartree_energy_spherical
cpp_core/src/paw_hamiltonian.cpp:575
↓ 2 callersFunctionhartree_potential_from_prefix_suffix
Formula: V_H(r) = Q(r)/r + S(r) Example input: Q=2.0, r=4.0 bohr, S=0.25 Example output: V_H(r)=0.75 Ha
cpp_core/src/paw_one_center.cpp:308
↓ 2 callersFunctionhas_complete_initial_subspace
cpp_core/src/davidson.cpp:453
↓ 2 callersFunctionhermitian_norm_with_metric
cpp_core/src/eigensolver.cpp:359
↓ 2 callersFunctionhistory_mix_step
cpp_core/src/mixing.cpp:116
↓ 2 callersFunctionindependent_lm_linear_response_increment
cpp_core/src/paw_one_center.cpp:3424
↓ 2 callersMethodinitialize
(self, density, hamiltonian, spos_ac)
docs/kb_sources/open_source_dft_docs/gpaw/lcao_wavefunctions.py:272
↓ 2 callersMethodinitialize
(self, lcaowfs)
docs/kb_sources/open_source_dft_docs/gpaw/fdpw.py:17
↓ 2 callersMethodinitialize_from_lcao_coefficients
(self, basis_functions)
docs/kb_sources/open_source_dft_docs/gpaw/fd.py:272
↓ 2 callersMethodinitialize_wave_functions_from_restart_file
(self)
docs/kb_sources/open_source_dft_docs/gpaw/fdpw.py:325
↓ 2 callersMethodintegrate
(self, a_xg, b_yg=None, global_integral=True)
docs/kb_sources/open_source_dft_docs/gpaw/pw.py:210
↓ 2 callersFunctionintegrate_paw_onsite_hamiltonian_channels_on_fft_grid
cpp_core/src/paw_one_center.cpp:2140
↓ 2 callersFunctioninterpolate_on_grid
cpp_core/src/paw_hamiltonian.cpp:351
↓ 2 callersFunctioninterpolate_uniform_atomic_rho_q
cpp_core/src/module_potcar_density.cpp:165
↓ 2 callersFunctioninterpolated_radial_profile_value
cpp_core/src/paw_runtime.cpp:855
↓ 2 callersFunctionjet_pow
(arg: Jet2, exponent: float)
scripts/verify_g013b_lda_derivatives.py:75
↓ 2 callersFunctionl2_norm
cpp_core/src/eigensolver.cpp:56
↓ 2 callersFunctionlattice_ang_to_py_rows
cpp_core/src/module_case_input.cpp:529
↓ 2 callersFunctionlocal_monopole_back_response_increment
cpp_core/src/paw_one_center.cpp:3428
↓ 2 callersFunctionlocal_potential_fourier_with_coulomb_tail_correction
cpp_core/src/potential.cpp:95
↓ 2 callersFunctionlocal_potential_g_single_species
cpp_core/src/potential.cpp:134
↓ 2 callersFunctionlocal_potential_r_from_potcar
cpp_core/src/potential.cpp:513
↓ 2 callersFunctionlog_grid
(r_min: float, r_max: float, n: int)
scripts/verify_g016a_radial_poisson.py:15
↓ 2 callersFunctionmake_block_depth_limits
cpp_core/src/davidson.cpp:1789
↓ 2 callersFunctionmake_uniform_grid
cpp_core/src/paw_projector.cpp:47
↓ 2 callersFunctionmat3_column_norms_to_py_list
cpp_core/src/module_case_input.cpp:553
↓ 2 callersFunctionmatrix_symmetry_max_abs
cpp_core/src/paw_one_center.cpp:135
↓ 2 callersFunctionmax_identity_deviation_col_major
cpp_core/src/davidson.cpp:406
↓ 2 callersFunctionmax_q_for_pw_and_kpoints
cpp_core/src/paw_energy_terms.cpp:40
↓ 2 callersFunctionmaybe_append_incremental_oszicar_iteration
cpp_core/src/oszicar_io.cpp:185
↓ 2 callersFunctionmaybe_initialize_incremental_oszicar
cpp_core/src/oszicar_io.cpp:167
↓ 2 callersFunctionmerge_paw_qij_partial_wave_l0_with_potcar_fallback
cpp_core/src/paw_one_center.cpp:1751
↓ 2 callersFunctionmethfessel_paxton_w1gauss
cpp_core/src/occupations.cpp:48
↓ 2 callersFunctionmetric_at
cpp_core/src/mixing.cpp:100
↓ 2 callersMethodmix
(self, basemixers, nt_sG, D_asp)
docs/kb_sources/open_source_dft_docs/gpaw/mixer.py:399
↓ 2 callersFunctionmp_energy_density_unclipped
(rho: mp.mpf)
scripts/verify_g013b_lda_derivatives.py:132
↓ 2 callersFunctionmp_gcor
(rtrs: mp.mpf)
scripts/verify_g013b_lda_derivatives.py:116
↓ 2 callersFunctionmp_pbe_correlation_h
(density: mp.mpf, grad: mp.mpf)
scripts/verify_g013_pbe_formula.py:120
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