Schema definitions#
The lattice_validator asserts user input, represented as python dictionaries, against schemata. These schemata define what is considered valid input. The following sections give a summary of these schemata. However, note that only basic information about valid input keys, their respective type and a short description are given. In order to access the precise restrictions imposed by the schemata please refer to the scripts in the schemata module, or just validate your input with the lattice_validator and read potential error messages.
- NOTE:
Required keys are typeset in bold.
If the type is a dictionary, and the dictionary is validated against a schema, the schema, against which the dictionary is validated, is linked.
The type complex strictly speaking means a list of two floats. However, the normalization methods for complex try to cast input using on-board python casting, e.g., "1.+1.j" will be correctly interpreted.
If the type is a list, either the type of all components is shown (fixed length, tuple in python) or the type of the elements is shown followed by ellipses (variable length, list in python).
At the moment there are four variantions on the schemata: cloud, onPremise, unlimited, and cloudUI, which affect, for example, the hard-coded limits set via max_system_size and max_cluster_size keys (not shown in input specifications). The schema specifications below correspond to the default profile cloud.
You can switch between the profiles by specifying the keyword profile during the initialization of the lattice_validator.
atom#
Key |
Type |
Description |
|---|---|---|
id |
integer |
Unique identifier for atom. |
name |
string |
Human readable name for atom. |
position |
[float, float, float] |
Position of atom in cartesian coordinates. |
onsite_E |
[float, float, float, float] |
DEPRECATED. List input for onsite potential. |
e0 |
float |
Onsite energy (independent on spin channel). |
e_up |
float |
Onsite energy for spin-up channel. |
e_down |
float |
Onsite energy for spin-down channel. |
e_0 |
alias for 'e0' |
no description available |
eup |
alias for 'e_up' |
no description available |
edown |
alias for 'e_down' |
no description available |
Bx |
float |
Onsite magnetic field (x component). |
By |
float |
Onsite magnetic field (y component). |
Bz |
float |
Onsite magnetic field (z component). |
B |
[float, float, float] |
Onsite magnetic field provided as vector. |
e_uu |
float |
Onsite energy in local spin space (up-up component). |
e_dd |
float |
Onsite energy in local spin space (down-down component). |
e_ud |
complex |
Onsite energy in local spin space (up-down component). |
euu |
alias for 'e_uu' |
no description available |
edd |
alias for 'e_dd' |
no description available |
eud |
alias for 'e_ud' |
no description available |
onsite_U |
float |
Onsite interaction. |
U |
alias for 'onsite_U' |
no description available |
onsite_BCS |
complex |
Onsite pairing amplitude (e.g., BCS pairing induced by proximity effect). |
onsite_D |
alias for 'onsite_BCS' |
no description available |
D |
alias for 'onsite_BCS' |
no description available |
part |
string |
Tag allowing for decomposition of Hamiltonian into various parts. |
bond#
Key |
Type |
Description |
|---|---|---|
id_from |
integer |
Unique identifier of first atom connected by bond. |
id_to |
integer |
Unique identifier of second atom connected by bond. |
translation |
[integer, integer, integer] |
Translation vector between both atoms connected by bond in terms of lattice vectors. |
hopping |
[complex, complex, complex, complex] |
DEPRECATED. List input for hopping amplitudes. |
t |
complex |
Hopping amplitude (independent on spin channel). |
t_up |
complex |
Hopping amplitude for spin-up channel. |
t_down |
complex |
Hopping amplitude for spin-down channel. |
t_uu |
complex |
Hopping amplitude in spinor representation (up-up channel). |
t_dd |
complex |
Hopping amplitude in spinor representation (down-down channel). |
t_ud |
complex |
Hopping amplitude in spinor representation (up-down channel, e.g., spin-orbit coupling). |
t_du |
complex |
Hopping amplitude in spinor representation (down-up channel, e.g., spin-orbit coupling). |
tup |
alias for 't_up' |
no description available |
tdown |
alias for 't_down' |
no description available |
tuu |
alias for 't_uu' |
no description available |
tdd |
alias for 't_dd' |
no description available |
tud |
alias for 't_ud' |
no description available |
tdu |
alias for 't_du' |
no description available |
interaction |
[float, float, float, float] |
DEPRECATED. List input for interactions. |
U |
float |
Density-density interaction between atoms connected by bond. |
J |
float |
Isotropic spin-spin interaction (Heisenberg) between atoms connected by bond. |
Jz |
float |
Sz-Sz interaction (Ising, longitudinal spin-spin) between atoms connected by bond. |
Jx |
float |
Sx-Sx interaction between atoms connected by bond. |
Jy |
float |
Sy-Sy interaction between atoms connected by bond. |
Jperp |
float |
(Sx-Sx + Sy-Sy) interaction (transverse spin-spin) between atoms connected by bond. |
Jd |
float |
(Sx-Sx - Sy-Sy) interaction (transverse spin-spin) between atoms connected by bond. |
Jcross |
float |
(Sx-Sy - Sy-Sx) interaction (Dzyaloshinskii-Moriya) between atoms connected by bond. |
pairing |
[complex, complex, complex, complex] |
DEPRECATED. List input for inter-atom pairing. |
D |
complex |
Pairing (BCS) amplitude (independent on spin channel). |
D_up |
complex |
Pairing (BCS) amplitude for spin-up channel. |
D_down |
complex |
Pairing (BCS) amplitude for spin-down channel. |
D_uu |
complex |
Pairing (BCS) amplitude in spinor representation (up-up channel). |
D_dd |
complex |
Pairing (BCS) amplitude in spinor representation (down-down channel). |
D_ud |
complex |
Pairing (BCS) amplitude in spinor representation (up-down channel). |
D_du |
complex |
Pairing (BCS) amplitude in spinor representation (down-up channel). |
Dup |
alias for 'D_up' |
no description available |
Ddown |
alias for 'D_down' |
no description available |
Duu |
alias for 'D_uu' |
no description available |
Ddd |
alias for 'D_dd' |
no description available |
Dud |
alias for 'D_ud' |
no description available |
Ddu |
alias for 'D_du' |
no description available |
part |
string |
Tag allowing for decomposition of Hamiltonian into various parts. |
configuration#
run#
Key |
Type |
Description |
|---|---|---|
states |
integer |
Number of eigenstates to be computed. |
max_iter |
integer |
Maximum number of iterations in computation. |
tol_mf |
float |
Convergence tolerance for mean-field cycle. |
iMF |
string |
Specifies inverse mean-field method. Allowed values: iHF, iDFT, iFDFT, ikDFT |
output_type |
string |
Specifies fiel format for output. Allowed values: hdf5, json, pandas, yaml |
beta |
float |
Specifies inverse temperature. |
max_system_size |
integer |
Sets maximum system size. |
max_cluster_size |
integer |
Sets maximum cluster size. |
eps_linear_dependence_lv |
float |
Criterion for determining whether lattice vectors are linearly independent. |
enforce_complex_matrices |
boolean |
Enforce usage of complex matrices even if entries are purely real. |
enforce_spin_matrices |
boolean |
Enforce usage of spin-resolved matrices for spinful fermions and tJ model even if Hamiltonian is spin-symmetric. |
spinful_fermions_atom#
Key |
Type |
Description |
|---|---|---|
id |
integer |
Unique identifier for atom. |
name |
string |
Human readable name for atom. |
position |
[float, float, float] |
Position of atom in cartesian coordinates. |
onsite_E |
[float, float, float, float] |
DEPRECATED. List input for onsite potential. |
e0 |
float |
Onsite energy (independent on spin channel). |
e_up |
float |
Onsite energy for spin-up channel. |
e_down |
float |
Onsite energy for spin-down channel. |
e_0 |
alias for 'e0' |
no description available |
eup |
alias for 'e_up' |
no description available |
edown |
alias for 'e_down' |
no description available |
Bx |
float |
Onsite magnetic field (x component). |
By |
float |
Onsite magnetic field (y component). |
Bz |
float |
Onsite magnetic field (z component). |
B |
[float, float, float] |
Onsite magnetic field provided as vector. |
e_uu |
float |
Onsite energy in local spin space (up-up component). |
e_dd |
float |
Onsite energy in local spin space (down-down component). |
e_ud |
complex |
Onsite energy in local spin space (up-down component). |
euu |
alias for 'e_uu' |
no description available |
edd |
alias for 'e_dd' |
no description available |
eud |
alias for 'e_ud' |
no description available |
onsite_U |
float |
Onsite interaction. |
U |
alias for 'onsite_U' |
no description available |
onsite_BCS |
complex |
Onsite pairing amplitude (e.g., BCS pairing induced by proximity effect). |
onsite_D |
alias for 'onsite_BCS' |
no description available |
D |
alias for 'onsite_BCS' |
no description available |
part |
string |
Tag allowing for decomposition of Hamiltonian into various parts. |
spinful_fermions_bond#
Key |
Type |
Description |
|---|---|---|
id_from |
integer |
Unique identifier of first atom connected by bond. |
id_to |
integer |
Unique identifier of second atom connected by bond. |
translation |
[integer, integer, integer] |
Translation vector between both atoms connected by bond in terms of lattice vectors. |
hopping |
[complex, complex, complex, complex] |
DEPRECATED. List input for hopping amplitudes. |
t |
complex |
Hopping amplitude (independent on spin channel). |
t_up |
complex |
Hopping amplitude for spin-up channel. |
t_down |
complex |
Hopping amplitude for spin-down channel. |
t_uu |
complex |
Hopping amplitude in spinor representation (up-up channel). |
t_dd |
complex |
Hopping amplitude in spinor representation (down-down channel). |
t_ud |
complex |
Hopping amplitude in spinor representation (up-down channel, e.g., spin-orbit coupling). |
t_du |
complex |
Hopping amplitude in spinor representation (down-up channel, e.g., spin-orbit coupling). |
tup |
alias for 't_up' |
no description available |
tdown |
alias for 't_down' |
no description available |
tuu |
alias for 't_uu' |
no description available |
tdd |
alias for 't_dd' |
no description available |
tud |
alias for 't_ud' |
no description available |
tdu |
alias for 't_du' |
no description available |
interaction |
[float, float, float, float] |
DEPRECATED. List input for interactions. |
U |
float |
Density-density interaction between atoms connected by bond. |
J |
float |
Isotropic spin-spin interaction (Heisenberg) between atoms connected by bond. |
Jz |
float |
Sz-Sz interaction (Ising, longitudinal spin-spin) between atoms connected by bond. |
Jx |
float |
Sx-Sx interaction between atoms connected by bond. |
Jy |
float |
Sy-Sy interaction between atoms connected by bond. |
Jperp |
float |
(Sx-Sx + Sy-Sy) interaction (transverse spin-spin) between atoms connected by bond. |
Jd |
float |
(Sx-Sx - Sy-Sy) interaction (transverse spin-spin) between atoms connected by bond. |
Jcross |
float |
(Sx-Sy - Sy-Sx) interaction (Dzyaloshinskii-Moriya) between atoms connected by bond. |
pairing |
[complex, complex, complex, complex] |
DEPRECATED. List input for inter-atom pairing. |
D |
complex |
Pairing (BCS) amplitude (independent on spin channel). |
D_up |
complex |
Pairing (BCS) amplitude for spin-up channel. |
D_down |
complex |
Pairing (BCS) amplitude for spin-down channel. |
D_uu |
complex |
Pairing (BCS) amplitude in spinor representation (up-up channel). |
D_dd |
complex |
Pairing (BCS) amplitude in spinor representation (down-down channel). |
D_ud |
complex |
Pairing (BCS) amplitude in spinor representation (up-down channel). |
D_du |
complex |
Pairing (BCS) amplitude in spinor representation (down-up channel). |
Dup |
alias for 'D_up' |
no description available |
Ddown |
alias for 'D_down' |
no description available |
Duu |
alias for 'D_uu' |
no description available |
Ddd |
alias for 'D_dd' |
no description available |
Dud |
alias for 'D_ud' |
no description available |
Ddu |
alias for 'D_du' |
no description available |
part |
string |
Tag allowing for decomposition of Hamiltonian into various parts. |
spinful_fermions_unitcell#
Key |
Type |
Description |
|---|---|---|
lattice_vectors |
[[float, float, float], ...] |
List of lattice vectors spanning the system. |
translational_vectors |
alias for 'lattice_vectors' |
no description available |
atoms |
[spinful_fermions_atom, ...] |
List of atoms in unitcell. |
bonds |
[spinful_fermions_bond, ...] |
('List of bonds connecting atoms within unitcell and between unitcells.',) |
bondings |
alias for 'bonds' |
no description available |
spinless_fermions_atom#
Key |
Type |
Description |
|---|---|---|
id |
integer |
Unique identifier for atom. |
name |
string |
Human readable name for atom. |
position |
[float, float, float] |
Position of atom in cartesian coordinates. |
onsite_E |
[float, float, float, float] |
DEPRECATED. List input for onsite potential. |
e0 |
float |
Onsite energy (independent on spin channel). |
e_0 |
alias for 'e0' |
no description available |
part |
string |
Tag allowing for decomposition of Hamiltonian into various parts. |
spinless_fermions_bond#
Key |
Type |
Description |
|---|---|---|
id_from |
integer |
Unique identifier of first atom connected by bond. |
id_to |
integer |
Unique identifier of second atom connected by bond. |
translation |
[integer, integer, integer] |
Translation vector between both atoms connected by bond in terms of lattice vectors. |
hopping |
[complex, complex, complex, complex] |
DEPRECATED. List input for hopping amplitudes. |
t |
complex |
Hopping amplitude (independent on spin channel). |
interaction |
[float, float, float, float] |
DEPRECATED. List input for interactions. |
U |
float |
Density-density interaction between atoms connected by bond. |
pairing |
[complex, complex, complex, complex] |
DEPRECATED. List input for inter-atom pairing. |
D |
complex |
Pairing (BCS) amplitude (independent on spin channel). |
part |
string |
Tag allowing for decomposition of Hamiltonian into various parts. |
spinless_fermions_unitcell#
Key |
Type |
Description |
|---|---|---|
lattice_vectors |
[[float, float, float], ...] |
List of lattice vectors spanning the system. |
translational_vectors |
alias for 'lattice_vectors' |
no description available |
atoms |
[spinless_fermions_atom, ...] |
List of atoms in unitcell. |
bonds |
[spinless_fermions_bond, ...] |
('List of bonds connecting atoms within unitcell and between unitcells.',) |
bondings |
alias for 'bonds' |
no description available |
spins_atom#
Key |
Type |
Description |
|---|---|---|
id |
integer |
Unique identifier for atom. |
name |
string |
Human readable name for atom. |
position |
[float, float, float] |
Position of atom in cartesian coordinates. |
onsite_E |
[float, float, float, float] |
DEPRECATED. List input for onsite potential. |
Bx |
float |
Onsite magnetic field (x component). |
By |
float |
Onsite magnetic field (y component). |
Bz |
float |
Onsite magnetic field (z component). |
B |
[float, float, float] |
Onsite magnetic field provided as vector. |
part |
string |
Tag allowing for decomposition of Hamiltonian into various parts. |
spins_bond#
Key |
Type |
Description |
|---|---|---|
id_from |
integer |
Unique identifier of first atom connected by bond. |
id_to |
integer |
Unique identifier of second atom connected by bond. |
translation |
[integer, integer, integer] |
Translation vector between both atoms connected by bond in terms of lattice vectors. |
interaction |
[float, float, float, float] |
DEPRECATED. List input for interactions. |
J |
float |
Isotropic spin-spin interaction (Heisenberg) between atoms connected by bond. |
Jz |
float |
Sz-Sz interaction (Ising, longitudinal spin-spin) between atoms connected by bond. |
Jx |
float |
Sx-Sx interaction between atoms connected by bond. |
Jy |
float |
Sy-Sy interaction between atoms connected by bond. |
Jperp |
float |
(Sx-Sx + Sy-Sy) interaction (transverse spin-spin) between atoms connected by bond. |
Jd |
float |
(Sx-Sx - Sy-Sy) interaction (transverse spin-spin) between atoms connected by bond. |
Jcross |
float |
(Sx-Sy - Sy-Sx) interaction (Dzyaloshinskii-Moriya) between atoms connected by bond. |
part |
string |
Tag allowing for decomposition of Hamiltonian into various parts. |
spins_unitcell#
Key |
Type |
Description |
|---|---|---|
lattice_vectors |
[[float, float, float], ...] |
List of lattice vectors spanning the system. |
translational_vectors |
alias for 'lattice_vectors' |
no description available |
atoms |
[spins_atom, ...] |
List of atoms in unitcell. |
bonds |
[spins_bond, ...] |
('List of bonds connecting atoms within unitcell and between unitcells.',) |
bondings |
alias for 'bonds' |
no description available |
system#
Key |
Type |
Description |
|---|---|---|
site_type |
string |
Specifies site type (Hamiltonian type) for calculation. Allowed values: spinless_fermions, spinful_fermions, tJ, spins |
system_size |
[integer, integer, integer] |
Specifies number of cluster repetitions along each direction (lattice vector). Third direction currently restricted to 1. |
system_boundary_conditions |
[string, string, string] |
Boundary conditions applied to each direction. Allowed values: hard-wall, periodic, anti-periodic |
system_boundary_condition |
alias for 'system_boundary_conditions' |
no description available |
boundary_conditions |
alias for 'system_boundary_conditions' |
no description available |
boundary_condition |
alias for 'system_boundary_conditions' |
no description available |
BC |
alias for 'system_boundary_conditions' |
no description available |
cluster_size |
[integer, integer, integer] |
Specifies number of unitcell repetitions along each direction (lattice vector)defining the cluster. Third direction currently restricted to 1. |
cluster_offset |
[integer, integer, integer] |
Specifies position of reference cluster in units of cluster repetitions. [0, 0, 0] denotes the lower, left, front cluster cluster of the system. Third direction currently restricted to 0. |
N |
integer |
Specifies number of particles in the entire system. |
Sz |
integer |
Specifies Sz quantum number of the eigenstates. |
mod_N |
integer |
Eigenstates are allowed to be superpositions of states with particle number differing by mod_N (BCS). Average number of particles is controlled by chemical potential (constant shift of onsite energy). |
mod_Sz |
integer |
Eigenstates are allowed to be superpositions of states with Sz quantum number differing by mod_Sz (non-collinear spins). Local spin magnetization controlled by external magnetic field. |
modN |
alias for 'mod_N' |
no description available |
modSz |
alias for 'mod_Sz' |
no description available |
spin_representation |
integer |
Representation of spins. |
spin_rep |
alias for 'spin_representation' |
no description available |
tj_atom#
Key |
Type |
Description |
|---|---|---|
id |
integer |
Unique identifier for atom. |
name |
string |
Human readable name for atom. |
position |
[float, float, float] |
Position of atom in cartesian coordinates. |
onsite_E |
[float, float, float, float] |
DEPRECATED. List input for onsite potential. |
e0 |
float |
Onsite energy (independent on spin channel). |
e_up |
float |
Onsite energy for spin-up channel. |
e_down |
float |
Onsite energy for spin-down channel. |
e_0 |
alias for 'e0' |
no description available |
eup |
alias for 'e_up' |
no description available |
edown |
alias for 'e_down' |
no description available |
Bx |
float |
Onsite magnetic field (x component). |
By |
float |
Onsite magnetic field (y component). |
Bz |
float |
Onsite magnetic field (z component). |
B |
[float, float, float] |
Onsite magnetic field provided as vector. |
e_uu |
float |
Onsite energy in local spin space (up-up component). |
e_dd |
float |
Onsite energy in local spin space (down-down component). |
e_ud |
complex |
Onsite energy in local spin space (up-down component). |
euu |
alias for 'e_uu' |
no description available |
edd |
alias for 'e_dd' |
no description available |
eud |
alias for 'e_ud' |
no description available |
onsite_BCS |
complex |
Onsite pairing amplitude (e.g., BCS pairing induced by proximity effect). |
onsite_D |
alias for 'onsite_BCS' |
no description available |
D |
alias for 'onsite_BCS' |
no description available |
part |
string |
Tag allowing for decomposition of Hamiltonian into various parts. |
tj_bond#
Key |
Type |
Description |
|---|---|---|
id_from |
integer |
Unique identifier of first atom connected by bond. |
id_to |
integer |
Unique identifier of second atom connected by bond. |
translation |
[integer, integer, integer] |
Translation vector between both atoms connected by bond in terms of lattice vectors. |
hopping |
[complex, complex, complex, complex] |
DEPRECATED. List input for hopping amplitudes. |
t |
complex |
Hopping amplitude (independent on spin channel). |
t_up |
complex |
Hopping amplitude for spin-up channel. |
t_down |
complex |
Hopping amplitude for spin-down channel. |
t_uu |
complex |
Hopping amplitude in spinor representation (up-up channel). |
t_dd |
complex |
Hopping amplitude in spinor representation (down-down channel). |
t_ud |
complex |
Hopping amplitude in spinor representation (up-down channel, e.g., spin-orbit coupling). |
t_du |
complex |
Hopping amplitude in spinor representation (down-up channel, e.g., spin-orbit coupling). |
tup |
alias for 't_up' |
no description available |
tdown |
alias for 't_down' |
no description available |
tuu |
alias for 't_uu' |
no description available |
tdd |
alias for 't_dd' |
no description available |
tud |
alias for 't_ud' |
no description available |
tdu |
alias for 't_du' |
no description available |
interaction |
[float, float, float, float] |
DEPRECATED. List input for interactions. |
U |
float |
Density-density interaction between atoms connected by bond. |
J |
float |
Isotropic spin-spin interaction (Heisenberg) between atoms connected by bond. |
Jz |
float |
Sz-Sz interaction (Ising, longitudinal spin-spin) between atoms connected by bond. |
Jx |
float |
Sx-Sx interaction between atoms connected by bond. |
Jy |
float |
Sy-Sy interaction between atoms connected by bond. |
Jperp |
float |
(Sx-Sx + Sy-Sy) interaction (transverse spin-spin) between atoms connected by bond. |
Jd |
float |
(Sx-Sx - Sy-Sy) interaction (transverse spin-spin) between atoms connected by bond. |
Jcross |
float |
(Sx-Sy - Sy-Sx) interaction (Dzyaloshinskii-Moriya) between atoms connected by bond. |
pairing |
[complex, complex, complex, complex] |
DEPRECATED. List input for inter-atom pairing. |
D |
complex |
Pairing (BCS) amplitude (independent on spin channel). |
D_up |
complex |
Pairing (BCS) amplitude for spin-up channel. |
D_down |
complex |
Pairing (BCS) amplitude for spin-down channel. |
D_uu |
complex |
Pairing (BCS) amplitude in spinor representation (up-up channel). |
D_dd |
complex |
Pairing (BCS) amplitude in spinor representation (down-down channel). |
D_ud |
complex |
Pairing (BCS) amplitude in spinor representation (up-down channel). |
D_du |
complex |
Pairing (BCS) amplitude in spinor representation (down-up channel). |
Dup |
alias for 'D_up' |
no description available |
Ddown |
alias for 'D_down' |
no description available |
Duu |
alias for 'D_uu' |
no description available |
Ddd |
alias for 'D_dd' |
no description available |
Dud |
alias for 'D_ud' |
no description available |
Ddu |
alias for 'D_du' |
no description available |
part |
string |
Tag allowing for decomposition of Hamiltonian into various parts. |
tj_unitcell#
Key |
Type |
Description |
|---|---|---|
lattice_vectors |
[[float, float, float], ...] |
List of lattice vectors spanning the system. |
translational_vectors |
alias for 'lattice_vectors' |
no description available |
atoms |
[tj_atom, ...] |
List of atoms in unitcell. |
bonds |
[tj_bond, ...] |
('List of bonds connecting atoms within unitcell and between unitcells.',) |
bondings |
alias for 'bonds' |
no description available |
unitcell#
Key |
Type |
Description |
|---|---|---|
lattice_vectors |
[[float, float, float], ...] |
List of lattice vectors spanning the system. |
translational_vectors |
alias for 'lattice_vectors' |
no description available |
atoms |
[atom, ...] |
List of atoms in unitcell. |
bonds |
[bond, ...] |
('List of bonds connecting atoms within unitcell and between unitcells.',) |
bondings |
alias for 'bonds' |
no description available |