File List

Here is a list of all files with brief descriptions:

[detail level 123456789]

▼ docs
tutorials
▼ src
▼ bindings
q3_core_api.hpp
q3_core_module.cpp
▼ commands
convert_command.hpp
interpolate_command.hpp
volumetric_command.hpp
▼ io
► charge_density
► kohn_sham
► planewave
► checkpoint
factory.hpp
init.hpp
qe.hpp
qe_reader.hpp
init.hpp
init.hpp
► checkpoint
checkpoint.hpp
factory.hpp
init.hpp
packed_record_buffer.hpp
q3.hpp
qe.hpp
► input
► parser
factory.hpp
init.hpp
input_format.hpp
input_format_registry.hpp
qe.hpp
qe_input_format.hpp
yaml.hpp
yaml_input_format.hpp
data.hpp
system_builder.hpp
utils.hpp
► interpolation
► internal
binary_stream.hpp
► wannier
payload.hpp
► wannier90
exporter.hpp
importer.hpp
reader.hpp
writer.hpp
checkpoint.hpp
factory.hpp
init.hpp
null.hpp
record_and_export.hpp
results_document.hpp
► iterator
► kohn_sham
► planewave
factory_mpi.hpp
► mean_field_export
► berkeleygw
cell_symmetry.hpp
charge_density.hpp
exchange_correlation.hpp
exchange_correlation_potential.hpp
field.hpp
header.hpp
init.hpp
kleinman_bylander_projectors.hpp
record_writer.hpp
self_consistent_potential.hpp
wavefunction.hpp
factory.hpp
init.hpp
null.hpp
record_and_export.hpp
► mean_field_record
checkpoint.hpp
from_scf_state.hpp
init.hpp
projector_source.hpp
scf_state_projector_source.hpp
► mixins
binary_serializable.hpp
► output
► material
init.hpp
companion_outputs.hpp
results.hpp
► provenance
► planewave
init.hpp
pseudopotential.hpp
factory.hpp
init.hpp
► pseudopotential
► upf_reader
► v1
init.hpp
ultrasoft.hpp
► v2
init.hpp
paw.hpp
ultrasoft.hpp
utilities.hpp
factory.hpp
functional_label.hpp
loader.hpp
pseudopotential_format.hpp
pseudopotential_format_registry.hpp
upf_pseudopotential_format.hpp
upf_reader.hpp
► quantum_system
► kohn_sham
► planewave
► checkpoint
factory.hpp
init.hpp
q3.hpp
init.hpp
snapshot.hpp
init.hpp
► volumetric
cube.hpp
cube_reader.hpp
factory.hpp
field.hpp
inverse_transform.hpp
writer.hpp
xsf.hpp
► wavefunction
► kohn_sham
► planewave
► checkpoint
factory.hpp
init.hpp
qe.hpp
qe_reader.hpp
init.hpp
init.hpp
addon_registration.hpp
cli.hpp
gpu_entry_point.hpp
json_file.hpp
launcher.hpp
logger.hpp
logger_mpi.hpp
▼ layer_0_core
► execution
► gpu
► device
► internal
buffer.hpp
cuda_error.hpp
cuda.cpp
factory.hpp
hip.cpp
init.hpp
metal.hpp
sycl.cpp
sycl.hpp
factory.hpp
init.hpp
init.hpp
mpi.hpp
mpi_datatype.hpp
serial.hpp
threading.hpp
► logging
init.hpp
► math
► differentiation
gradient.hpp
► integration
simpson.hpp
► interpolation
lagrange.hpp
uniform_q_grid.hpp
uniform_q_grid_table.hpp
► linear_algebra
► gpu
► blas
cuda.cpp
hip.cpp
init.hpp
sycl.cpp
► lapack
cuda.cpp
hip.cpp
init.hpp
sycl.cpp
blas.hpp
dense_matrix.hpp
dense_matrix_product.hpp
hermitian_eigen_decomposition.hpp
hermitian_eigensolver.hpp
lapack.hpp
matrix_operation.hpp
scalapack.hpp
singular_value_decomposition.hpp
singular_value_decomposition_result.hpp
unitary_exponential.hpp
► spherical
bessel.hpp
coefficients.hpp
harmonics.hpp
► transform
spherical_bessel.hpp
convergence_window.hpp
on_grid_function_mixin.hpp
phase_factor.hpp
tolerances.hpp
► profiling
counters.hpp
memory.hpp
► types
constants.hpp
init.hpp
integer_vector_3d.hpp
matrix.hpp
matrix_3x3.hpp
precision_cast.hpp
single_precision.hpp
type_aliases.hpp
vector_3d.hpp
addon_identity.hpp
diagnostic_error.hpp
points_grid.hpp
version.hpp
▼ layer_1_structure
► crystal
atom.hpp
atom_species.hpp
crystal.hpp
lattice.hpp
periodic_table.hpp
► reciprocal_space
kpoint.hpp
kpoint_neighbor_shells.hpp
kpoint_stencil.hpp
kpoints_grid.hpp
lattice_fourier_transform.hpp
reciprocal_space_vector.hpp
reciprocal_space_vectors_grid.hpp
wigner_seitz_supercell.hpp
► symmetry
operation.hpp
symmetry.hpp
▼ layer_2_quantum_system
► core
► wavefunction
init.hpp
reciprocal_space.hpp
occupation.hpp
quantum_state.hpp
spin_resolved_entity.hpp
► derived
charge_density.hpp
effective_potential.hpp
magnetization.hpp
► execution
init.hpp
quantum_system.hpp
▼ layer_3_representation
► basis
► planewave
► internal
► fft
► gpu
cuda.cpp
hip.cpp
init.hpp
metal.hpp
sycl.cpp
fft_grid.hpp
fft_grid_factory.hpp
fft_grid_mpi.hpp
fft_grid_serial.hpp
fft_grid_sticks.hpp
grid_sizer.hpp
pair.hpp
serial_pocket_fft_grid.hpp
stick_partition.hpp
► kpoint
plane_wave_selector.hpp
plane_wave_table.hpp
► transform
charge_density_transformer.hpp
wavefunction_transformer.hpp
g_vector.hpp
g_vectors_grid.hpp
miller_index_lookup.hpp
spherical_harmonics_table.hpp
► local_orbital
factory.hpp
hydrogenic_orbital_set.hpp
init.hpp
pseudo_atomic_orbital_set.hpp
► pseudopotential
► internal
► beta_function_table
factory.hpp
init.hpp
paw.hpp
core_charge_data.hpp
core_charge_density_table.hpp
local_potential_table.hpp
projector_mapping_table.hpp
reciprocal_projector_resampling.hpp
► ultrasoft
init.hpp
factory.hpp
init.hpp
init.hpp
► charge_density
► planewave
► pseudopotential
init.hpp
init.hpp
► effective_potential
► planewave
► pseudopotential
► ultrasoft
init.hpp
init.hpp
init.hpp
► local_orbital
hamiltonian_decay.hpp
init.hpp
► mixins
ff_transformable.hpp
► pseudopotential
► internal
charge_atomic.hpp
charge_core.hpp
partial_wave.hpp
potential_local.hpp
projector.hpp
wavefunction_atomic.hpp
► paw
compensation_charge.hpp
init.hpp
validation.hpp
► planewave
► internal
atomic_orbital_builder.hpp
charge_atomic.hpp
charge_core.hpp
lowdin_orthogonalization.hpp
potential_local.hpp
projector.hpp
wavefunction_atomic.hpp
► ultrasoft
► internal
charge_density_augmentation.hpp
effective_potential_non_local.hpp
init.hpp
init.hpp
► ultrasoft
► internal
charge_density_augmentation.hpp
effective_potential_non_local.hpp
init.hpp
errors.hpp
init.hpp
set.hpp
► quantum_state
► kohn_sham
► planewave
init.hpp
► quantum_system
► kohn_sham
► planewave
► norm_conserving
factory.hpp
init.hpp
► ultrasoft
init.hpp
init.hpp
init.hpp
► wavefunction
► planewave
► norm_conserving
initializer.hpp
init.hpp
▼ layer_4_computation
► charge_density
► planewave
► internal
accumulator.hpp
init.hpp
► diagonalizer
► planewave
► internal
► hamiltonian_applicator
gpu.hpp
gpu_kernels.hpp
gpu_kernels_hip.cpp
gpu_kernels_serial.cpp
gpu_kernels_sycl.cpp
init.hpp
planewave_potential_utils.hpp
serial.hpp
► overlap
► pseudopotential
► ultrasoft
init.hpp
factory.hpp
init.hpp
init.hpp
orbital_metric.hpp
► subspace_manager
gpu.hpp
init.hpp
serial.hpp
► subspace
factory.hpp
init.hpp
mpi.hpp
serial.hpp
davidson.hpp
direct.hpp
factory.hpp
init.hpp
init.hpp
► effective_potential
► internal
► dispersion
d3bj.hpp
d3bj_reference_data.hpp
factory.hpp
init.hpp
null.hpp
► electrostatic
ewald_summation.hpp
► exchange_correlation
factory.hpp
init.hpp
libxc.hpp
► hubbard
hubbard.hpp
occupation_mixer.hpp
seeding.hpp
symmetrization.hpp
► planewave
► internal
► exchange_correlation_potential
factory.hpp
gradient_corrected.hpp
init.hpp
local_density.hpp
► pseudopotential
init.hpp
init.hpp
result.hpp
► fermi_energy
► planewave
init.hpp
init.hpp
► flavors
base.hpp
factory.hpp
non_self_consistent_field.hpp
self_consistent_field.hpp
verification.hpp
► interpolator
► input_data
record.hpp
specification.hpp
► method
► wannier
► gauge
factory.hpp
init.hpp
maximally_localized_gauge_choice.hpp
projection_gauge_choice.hpp
wannier_gauge.hpp
► internal
► phase_branch
guided_phase_branch.hpp
init.hpp
principal_phase_branch.hpp
band_classification.hpp
band_classification_summary.hpp
band_classifier.hpp
band_excluded_from_freeze.hpp
band_role.hpp
bloch_overlaps.hpp
disentanglement_result.hpp
kpoint_band_classification.hpp
polak_ribiere_direction.hpp
projection_gauge.hpp
quality_assessor.hpp
spread_functional.hpp
spread_minimization_result.hpp
spread_minimizer.hpp
spread_terms.hpp
subspace_disentangler.hpp
► planewave
► internal
overlaps.hpp
projections.hpp
init.hpp
► report
disentanglement_report.hpp
init.hpp
quality_report.hpp
spread_report.hpp
► settings
band_classification_thresholds.hpp
disentanglement_settings.hpp
init.hpp
localization_policy.hpp
projectability_disentanglement_settings.hpp
spread_minimization_settings.hpp
► subspace
factory.hpp
init.hpp
isolated_manifold_selection.hpp
projectability_disentanglement_selection.hpp
wannier_subspace.hpp
construction.hpp
construction_inputs.hpp
diagnostic.hpp
diagnostic_error.hpp
init.hpp
inputs.hpp
► target
► quantum_state
init.hpp
local_orbital.hpp
capture.hpp
construction.hpp
factory.hpp
► iterator
► internal
► mixing
► preconditioner
factory.hpp
init.hpp
kerker.hpp
local_thomas_fermi.hpp
none.hpp
► real_space
anderson.hpp
init.hpp
► reciprocal_space
broyden.hpp
init.hpp
linear.hpp
factory.hpp
init.hpp
► smearing
factory.hpp
fermi_dirac.hpp
fixed.hpp
gaussian.hpp
init.hpp
marzari_vanderbilt.hpp
methfessel_paxton.hpp
► kohn_sham
► planewave
► execution
► gpu
init.hpp
init.hpp
kpoint_states.hpp
mpi.hpp
serial.hpp
► internal
energy_calculator.hpp
kpoint_distributor.hpp
memory_estimate.hpp
reporter.hpp
► pseudopotential
► paw
init.hpp
► ultrasoft
init.hpp
factory.hpp
init.hpp
init.hpp
factory.hpp
init.hpp
config.hpp
factory.hpp
init.hpp
► paw
► one_center
► convention
factory.hpp
init.hpp
registry.hpp
angular_grid.hpp
d_matrix.hpp
densities.hpp
energy.hpp
gradient.hpp
harmonic_rotation.hpp
occupation_symmetrization.hpp
radial_poisson.hpp
scf_terms.hpp
► state
► internal
► energies
► kohn_sham
► planewave
► norm_conserving
init.hpp
init.hpp
init.hpp
init.hpp
► kohn_sham
► planewave
► norm_conserving
init.hpp
init.hpp
init.hpp
▼ layer_5_properties
► band_structure
► interpolated
init.hpp
band_edges.hpp
► density_of_states
► interpolated
init.hpp
► forces
► planewave
► internal
ewald.hpp
► pseudopotential
► internal
core_correction.hpp
hubbard.hpp
local.hpp
nonlocal.hpp
► ultrasoft
► internal
augmentation.hpp
contributions.hpp
init.hpp
contributions.hpp
init.hpp
► isolated_system_correction
► planewave
factory.hpp
init.hpp
makov_payne.hpp
martyna_tuckerman.hpp
null.hpp
► projections
► planewave
init.hpp
► stress_tensor
► planewave
► internal
► exchange_correlation_gradient
factory.hpp
gradient_corrected.hpp
init.hpp
null.hpp
ewald.hpp
exchange_correlation.hpp
hartree.hpp
kinetic.hpp
► pseudopotential
► internal
core_correction.hpp
exchange_correlation.hpp
hubbard.hpp
local.hpp
nonlocal.hpp
► ultrasoft
► internal
augmentation.hpp
init.hpp
contributions.hpp
init.hpp
▼ utils
named_factory.hpp
registry.hpp
sha256.hpp
time.hpp
main.cpp
main_gpu.cpp
main_gpu_cuda.cpp
main_gpu_hip.cpp
main_gpu_sycl.cpp
main_mpi.cpp
main_mpi_gpu_cuda.cpp
main_utility.cpp