13840136129

Committed 13 Mar 2025 04:50PM UTC coverage: 82.713% (-4.1%) from 86.824%

Build # 13840136129

Build Type

Pull #104

github

Committed by

web-flow

Commit Message

Merge 170f405cf into 2a2a1a05f

Pull Request Pull Request #104: Fix TBLattice and DMFT convergence script

Run Details

86 of 106 branches covered (81.13%)

Branch coverage included in aggregate %.

7 of 100 new or added lines in 4 files covered. (7.0%)

1 existing line in 1 file now uncovered.

914 of 1103 relevant lines covered (82.86%)

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66.67

/src/quant_met/cli/_utils.py

# SPDX-FileCopyrightText: 2024 Tjark Sievers
#
# SPDX-License-Identifier: MIT

import numpy as np
from triqs.lattice.tight_binding import TBLattice

from quant_met.mean_field.hamiltonians import BaseHamiltonian
from quant_met.parameters import GenericParameters, HamiltonianParameters


def _hamiltonian_factory(
    classname: str, parameters: HamiltonianParameters
) -> BaseHamiltonian[HamiltonianParameters]:
    """Create a Hamiltonian by its class name.

    Parameters
    ----------
    classname: str
        The name of the Hamiltonian class to instantiate.
    parameters: HamiltonianParameters
        An instance of HamiltonianParameters containing all necessary
        configuration for the specific Hamiltonian.

    Returns
    -------
    BaseHamiltonian[HamiltonianParameters]
        An instance of the specified Hamiltonian class.
    """
    from quant_met.mean_field import hamiltonians

    cls = getattr(hamiltonians, classname)
    h: BaseHamiltonian[HamiltonianParameters] = cls(parameters)
    return h


def _tbl_factory(h: BaseHamiltonian[GenericParameters]) -> TBLattice:
    lattice_constant = np.sqrt(3)

    basis_vectors = [
        0.5 * lattice_constant * np.array([1, np.sqrt(3), 0]),
        0.5 * lattice_constant * np.array([1, -np.sqrt(3), 0]),
    ]
    orbital_positions = [
        (0.5 * (np.sqrt(3) - 1), 0, 0),
        (0.5 * (np.sqrt(3) + 1), 0, 0),
        (0.5 * (np.sqrt(3) - 1), 0, 0),
    ]
    hoppings = {
        (0, 0): [
            [0, h.hopping_gr, h.hopping_x_gr_a],
            [h.hopping_gr, 0, 0],
            [h.hopping_x_gr_a, 0, 0],
        ],
        (1, 0): [[0, 0, 0], [h.hopping_gr, 0, 0], [0, 0, 0]],
        (-1, 0): [[0, h.hopping_gr, 0], [0, 0, 0], [0, 0, 0]],
        (0, 1): [[0, h.hopping_gr, 0], [0, 0, 0], [0, 0, 0]],
        (0, -1): [[0, 0, 0], [h.hopping_gr, 0, 0], [0, 0, 0]],
    }

    return TBLattice(
        units=basis_vectors,
        hoppings=hoppings,
        orbital_positions=orbital_positions,
        orbital_names=["A", "B", "X"],
    )

1	# SPDX-FileCopyrightText: 2024 Tjark Sievers
2	#
3	# SPDX-License-Identifier: MIT
4
5	import numpy as np	1✔
6	from triqs.lattice.tight_binding import TBLattice	1✔
7
8	from quant_met.mean_field.hamiltonians import BaseHamiltonian	1✔
9	from quant_met.parameters import GenericParameters, HamiltonianParameters	1✔
10
11
12	def _hamiltonian_factory(	1✔
13	classname: str, parameters: HamiltonianParameters
14	) -> BaseHamiltonian[HamiltonianParameters]:
15	"""Create a Hamiltonian by its class name.
16
17	Parameters
18	----------
19	classname: str
20	The name of the Hamiltonian class to instantiate.
21	parameters: HamiltonianParameters
22	An instance of HamiltonianParameters containing all necessary
23	configuration for the specific Hamiltonian.
24
25	Returns
26	-------
27	BaseHamiltonian[HamiltonianParameters]
28	An instance of the specified Hamiltonian class.
29	"""
30	from quant_met.mean_field import hamiltonians	1✔
31
32	cls = getattr(hamiltonians, classname)	1✔
33	h: BaseHamiltonian[HamiltonianParameters] = cls(parameters)	1✔
34	return h	1✔
35
36
37	def _tbl_factory(h: BaseHamiltonian[GenericParameters]) -> TBLattice:	1✔
38	lattice_constant = np.sqrt(3)	×
39
40	basis_vectors = [	×
41	0.5 * lattice_constant * np.array([1, np.sqrt(3), 0]),
42	0.5 * lattice_constant * np.array([1, -np.sqrt(3), 0]),
43	]
NEW 44	orbital_positions = [	×
45	(0.5 * (np.sqrt(3) - 1), 0, 0),
46	(0.5 * (np.sqrt(3) + 1), 0, 0),
47	(0.5 * (np.sqrt(3) - 1), 0, 0),
48	]
UNCOV 49	hoppings = {	×
50	(0, 0): [
51	[0, h.hopping_gr, h.hopping_x_gr_a],
52	[h.hopping_gr, 0, 0],
53	[h.hopping_x_gr_a, 0, 0],
54	],
55	(1, 0): [[0, 0, 0], [h.hopping_gr, 0, 0], [0, 0, 0]],
56	(-1, 0): [[0, h.hopping_gr, 0], [0, 0, 0], [0, 0, 0]],
57	(0, 1): [[0, h.hopping_gr, 0], [0, 0, 0], [0, 0, 0]],
58	(0, -1): [[0, 0, 0], [h.hopping_gr, 0, 0], [0, 0, 0]],
59	}
60
61	return TBLattice(	×
62	units=basis_vectors,
63	hoppings=hoppings,
64	orbital_positions=orbital_positions,
65	orbital_names=["A", "B", "X"],
66	)

Ruberhauptmann / quant-met / 13840136129

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