Index

_

__init__() (grogupy.batch.DefaultTimer method) (grogupy.Config method) (grogupy.physics.Builder method) (grogupy.physics.Contour method) (grogupy.physics.Hamiltonian method) (grogupy.physics.Kspace method) (grogupy.physics.MagneticEntity method) (grogupy.physics.Pair method) _atom (grogupy.physics.MagneticEntity attribute) _dh (grogupy.physics.Builder attribute) (grogupy.physics.Hamiltonian attribute)

_ds (grogupy.physics.Hamiltonian attribute) _Gii (grogupy.physics.MagneticEntity attribute) _l (grogupy.physics.MagneticEntity attribute) _local_mulliken (grogupy.physics.MagneticEntity attribute) _orbital_box_indices (grogupy.physics.MagneticEntity attribute) _spin_box_indices (grogupy.physics.MagneticEntity attribute) _tag (grogupy.physics.MagneticEntity attribute) _total_mulliken (grogupy.physics.MagneticEntity attribute) _Vu1 (grogupy.physics.MagneticEntity attribute) _Vu2 (grogupy.physics.MagneticEntity attribute) _xyz (grogupy.physics.MagneticEntity attribute) _xyz_center (grogupy.physics.MagneticEntity attribute)

A

a2M() (grogupy.physics.Builder method) add_contour() (grogupy.physics.Builder method) add_hamiltonian() (grogupy.physics.Builder method) add_kspace() (grogupy.physics.Builder method) add_magnetic_entities() (grogupy.physics.Builder method) add_pairs() (grogupy.physics.Builder method) anisotropy_solver (grogupy.physics.Builder attribute) (grogupy.physics.Builder property)

architecture (grogupy.Config attribute) (grogupy.Config property) (grogupy.physics.Builder attribute) (grogupy.physics.Builder property) arrays_lists_equal() (in module grogupy._core) arrays_None_equal() (in module grogupy._core) automatic_emin (grogupy.physics.Contour property) automatic_emin() (in module grogupy.physics)

B

blow_up_orbindx() (in module grogupy.physics)

build_hh_ss() (in module grogupy._core) Builder (class in grogupy.physics)

C

calc_Vu() (in module grogupy._core) calculate_anisotropy() (grogupy.physics.MagneticEntity method) calculate_anisotropy_tensor() (in module grogupy.physics) calculate_energies() (grogupy.physics.MagneticEntity method) (grogupy.physics.Pair method) calculate_exchange_tensor() (grogupy.physics.Pair method) (in module grogupy.physics) cell (grogupy.physics.Hamiltonian attribute) (grogupy.physics.Hamiltonian property) (grogupy.physics.Pair attribute) (grogupy.physics.Pair property) commutator() (in module grogupy._core)

Config (class in grogupy) Contour (class in grogupy.physics) contour (grogupy.physics.Builder attribute), [1] copy() (grogupy.physics.Builder method) (grogupy.physics.Contour method) (grogupy.physics.Hamiltonian method) (grogupy.physics.Kspace method) (grogupy.physics.MagneticEntity method) (grogupy.physics.Pair method) create_magnetic_entities() (grogupy.physics.Builder method) create_pairs() (grogupy.physics.Builder method) crossM() (in module grogupy._core)

D

D (grogupy.physics.Pair.self attribute) D_meV (grogupy.physics.Pair property) D_mRy (grogupy.physics.Pair property) decipher() (in module grogupy.io)

decipher_all_by_pos() (in module grogupy.io) decipher_all_by_tag() (in module grogupy.io) DefaultTimer (class in grogupy.batch) distance (grogupy.physics.Pair attribute) (grogupy.physics.Pair property)

E

emax (grogupy.physics.Contour property) emin (grogupy.physics.Contour property) energies (grogupy.physics.MagneticEntity attribute) (grogupy.physics.Pair attribute) energies_meV (grogupy.physics.MagneticEntity property) (grogupy.physics.Pair property)

energies_mRy (grogupy.physics.MagneticEntity property) (grogupy.physics.Pair property) eset (grogupy.physics.Contour property) esetp (grogupy.physics.Contour property) exchange_solver (grogupy.physics.Builder attribute) (grogupy.physics.Builder property)

F

fit_anisotropy_tensor() (grogupy.physics.MagneticEntity method) (in module grogupy.physics)

fit_exchange_tensor() (grogupy.physics.Pair method) (in module grogupy.physics)

G

geometry (grogupy.physics.Builder property) (grogupy.physics.Hamiltonian property) get_number_of_electrons() (in module grogupy.physics) Gij (grogupy.physics.Pair attribute)

Gji (grogupy.physics.Pair attribute) gpu_solver() (in module grogupy._core) greens_function_solver (grogupy.physics.Builder attribute) (grogupy.physics.Builder property)

H

H (grogupy.physics.Hamiltonian attribute) H_uc (grogupy.physics.Hamiltonian attribute) (grogupy.physics.Hamiltonian property) H_XCF (grogupy.physics.Hamiltonian attribute) H_XCF_uc (grogupy.physics.Hamiltonian attribute) (grogupy.physics.Hamiltonian property)

Hamiltonian (class in grogupy.physics) hamiltonian (grogupy.physics.Builder attribute), [1] HkSk() (grogupy.physics.Hamiltonian method) hsk() (in module grogupy._core) hTRB (grogupy.physics.Hamiltonian attribute) hTRS (grogupy.physics.Hamiltonian attribute)

I

infile (grogupy.physics.Builder attribute) (grogupy.physics.Builder property) (grogupy.physics.Hamiltonian attribute) interaction_energy() (in module grogupy.physics)

is_CPU (grogupy.Config attribute) (grogupy.Config property) is_GPU (grogupy.Config attribute) (grogupy.Config property)

J

J (grogupy.physics.Pair.self attribute) J_iso (grogupy.physics.Pair.self attribute) J_iso_meV (grogupy.physics.Pair property) J_iso_mRy (grogupy.physics.Pair property)

J_meV (grogupy.physics.Pair property) J_mRy (grogupy.physics.Pair property) J_S (grogupy.physics.Pair.self attribute) J_S_meV (grogupy.physics.Pair property) J_S_mRy (grogupy.physics.Pair property)

K

K (grogupy.physics.MagneticEntity attribute) K_consistency (grogupy.physics.MagneticEntity attribute) K_consistency_meV (grogupy.physics.MagneticEntity property) K_consistency_mRy (grogupy.physics.MagneticEntity property) K_meV (grogupy.physics.MagneticEntity property)

K_mRy (grogupy.physics.MagneticEntity property) kpoints (grogupy.physics.Kspace attribute) kset (grogupy.physics.Kspace attribute) (grogupy.physics.Kspace property) Kspace (class in grogupy.physics) kspace (grogupy.physics.Builder attribute), [1]

L

load() (in module grogupy.io) local_Q (grogupy.physics.MagneticEntity property) local_Sx (grogupy.physics.MagneticEntity property)

local_Sy (grogupy.physics.MagneticEntity property) local_Sz (grogupy.physics.MagneticEntity property) low_memory_mode (grogupy.physics.Builder property)

M

M1 (grogupy.physics.Pair attribute) M2 (grogupy.physics.Pair attribute) magnetic_entities (grogupy.physics.Builder attribute), [1] MagneticEntity (class in grogupy.physics)

make_contour() (in module grogupy._core) make_kset() (in module grogupy._core) matlabmode (grogupy.physics.Builder property) measure() (grogupy.batch.DefaultTimer method)

N

NK (grogupy.physics.Kspace attribute) (grogupy.physics.Kspace property) NO (grogupy.physics.Builder property) (grogupy.physics.Hamiltonian attribute) (grogupy.physics.Hamiltonian property)

nsc (grogupy.physics.Hamiltonian attribute) (grogupy.physics.Hamiltonian property) number_of_entities (grogupy.physics.MagneticEntity attribute) number_of_hamiltonians (grogupy.physics.Hamiltonian attribute) number_of_pairs (grogupy.physics.Pair attribute)

O

onsite_projection() (in module grogupy._core)

orientation (grogupy.physics.Hamiltonian attribute)

P

Pair (class in grogupy.physics) pairs (grogupy.physics.Builder attribute), [1] parallel_Gk() (in module grogupy._core) parallel_mode (grogupy.physics.Builder property) parallel_size (grogupy.Config attribute) (grogupy.Config property) parse_magnetic_entity() (in module grogupy.physics) plot() (grogupy.physics.Contour method) (grogupy.physics.Kspace method)

plot_contour() (in module grogupy.viz) plot_DMI() (grogupy.physics.Builder method) (in module grogupy.viz) plot_kspace() (in module grogupy.viz) plot_magnetic_entities() (grogupy.physics.Builder method) (in module grogupy.viz) plot_pairs() (grogupy.physics.Builder method) (in module grogupy.viz)

R

read_fdf() (in module grogupy.io) read_magnopy() (in module grogupy.io) read_py() (in module grogupy.io) ref_xcf_orientations (grogupy.physics.Builder attribute) reset() (grogupy.physics.MagneticEntity method) (grogupy.physics.Pair method)

restart() (grogupy.batch.DefaultTimer method) root_node (grogupy.physics.Builder attribute) rotate() (grogupy.physics.Hamiltonian method) RotM() (in module grogupy._core) RotMa2b() (in module grogupy._core)

S

S (grogupy.physics.Hamiltonian attribute) samples (grogupy.physics.Contour attribute) save() (in module grogupy.io) save_magnopy() (in module grogupy.io) save_UppASD() (in module grogupy.io) SBI1 (grogupy.physics.Pair attribute) (grogupy.physics.Pair property) SBI2 (grogupy.physics.Pair attribute) (grogupy.physics.Pair property) SBS (grogupy.physics.MagneticEntity attribute) (grogupy.physics.MagneticEntity property) SBS1 (grogupy.physics.Pair attribute) (grogupy.physics.Pair property) SBS2 (grogupy.physics.Pair attribute) (grogupy.physics.Pair property) sc_off (grogupy.physics.Hamiltonian attribute) (grogupy.physics.Hamiltonian property)

scf_xcf_orientation (grogupy.physics.Builder attribute) (grogupy.physics.Builder property) (grogupy.physics.Hamiltonian attribute) second_order_energy() (in module grogupy.physics) sequential_Gk() (in module grogupy._core) setup_from_range() (grogupy.physics.Builder method) (in module grogupy._core) SLURM_ID (grogupy.physics.Builder attribute) solve() (grogupy.physics.Builder method) solve_parallel_over_k() (in module grogupy._core) spin_tracer() (in module grogupy.physics) strip_dict_structure() (in module grogupy.io) supercell_shift (grogupy.physics.Pair attribute) supercell_shift_xyz (grogupy.physics.Pair attribute) (grogupy.physics.Pair property)

T

tag (grogupy.physics.MagneticEntity property) tags (grogupy.physics.Pair attribute) (grogupy.physics.Pair property) tau_u() (in module grogupy._core) times (grogupy.batch.DefaultTimer attribute) (grogupy.batch.DefaultTimer property) (grogupy.physics.Builder attribute), [1] (grogupy.physics.Contour attribute) (grogupy.physics.Hamiltonian attribute) (grogupy.physics.Kspace attribute)

to_magnopy() (grogupy.physics.Builder method) total_Q (grogupy.physics.MagneticEntity property) total_Sx (grogupy.physics.MagneticEntity property) total_Sy (grogupy.physics.MagneticEntity property) total_Sz (grogupy.physics.MagneticEntity property) tqdm_requested (grogupy.Config attribute) (grogupy.Config property)

U

uc_in_sc_index (grogupy.physics.Hamiltonian attribute) (grogupy.physics.Hamiltonian property)

V

version (grogupy.physics.Builder property)

viz_loaded (grogupy.Config attribute) (grogupy.Config property)

W

weights (grogupy.physics.Contour attribute) (grogupy.physics.Kspace attribute)

X

XCF (grogupy.physics.Hamiltonian attribute) xyz (grogupy.physics.Pair attribute) (grogupy.physics.Pair property)

xyz_center (grogupy.physics.MagneticEntity property) (grogupy.physics.Pair attribute) (grogupy.physics.Pair property)