Feature/SOF-7456 adjustments for Twisted Interface Builder #171
Conversation
| return commensurate_lattice_pairs | ||
|
|
||
| def __determine_max_int(self, a: List[float], b: List[float], target_angle: float) -> int: |
There was a problem hiding this comment.
__get_initial_guess_for_max_int
| ) | ||
| commensurate_lattice_pairs: List[CommensurateLatticePair] = [] | ||
| while not commensurate_lattice_pairs and max_int < 42: |
There was a problem hiding this comment.
42 is a magic number. Should be configurable as an optional builder parameter instead.
There was a problem hiding this comment.
Well, we only want to limit infinite loop. This will stop for up to angle of ~0.8 degrees
| if theta_rad == 0: | ||
| max_int = 1 | ||
| if film.lattice.type == "HEX": | ||
| from .enums import angle_to_lmpq_hex |
There was a problem hiding this comment.
?
There's a tabulation for supercell vectors, they themselves do not help construct both matrices in our method, but we can use those values to generate the matrices with max_int value.
|
|
||
|
|
||
| # Tabulation from https://github.com/qtm-iisc/Twister/blob/474156a2a59f2b9d59350b32de56864a9496f848/examples/Homobilayer_hex/hex.table | ||
| angle_to_lmpq_hex = [ |
There was a problem hiding this comment.
Let's call is something understandable
There was a problem hiding this comment.
Add explanation of what's in rows
|
|
||
| Args: | ||
| configuration (TwistedInterfaceConfiguration): The configuration for the twisted interface. | ||
| a (List[float]): The a lattice vector. | ||
| b (List[float]): The b lattice vector. | ||
| max_search (int): The maximum search range. | ||
| target_angle (float): The target angle, in degrees. | ||
| max_int (int): The maximum integer for the transformation matrices. |
There was a problem hiding this comment.
maybe max_supercell_matrix_element_int?
| theta_rad = np.radians(target_angle) | ||
|
|
||
| # Factor in both the lattice length and twist angle, ensuring a minimum of 1 for very small angles | ||
| if theta_rad == 0: |
There was a problem hiding this comment.
Should be with tolerance for zero
|
|
||
|
|
||
| # Tabulation from https://github.com/qtm-iisc/Twister/blob/474156a2a59f2b9d59350b32de56864a9496f848/examples/Homobilayer_hex/hex.table | ||
| angle_to_supercell_matrix_values_for_hex = [ |
There was a problem hiding this comment.
Explain in comment what is given in the rows
There was a problem hiding this comment.
let's have [
{
"angle": ...,
"xy_supercell": [[0, 1], [-1, 1]]
}
...
]
| int: The maximum integer for the transformation matrices. | ||
| """ | ||
| if film.lattice.type == "HEX": | ||
| tabulated_matrix_match_for_given_angle = min( |
There was a problem hiding this comment.
xy_supercell_matrix_for_closest_angle
No description provided.