63 lines
2.4 KiB
63 lines
2.4 KiB
# Copyright (c) [2024] []
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#
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# Permission is hereby granted, free of charge, to any person obtaining a copy
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# of this software and associated documentation files (the "Software"), to deal
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# in the Software without restriction, including without limitation the rights
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# to use, copy, modify, merge, publish, distribute, sublicense, and/or sell
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# copies of the Software, and to permit persons to whom the Software is
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# furnished to do so, subject to the following conditions:
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#
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# The above copyright notice and this permission notice shall be included in all
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# copies or substantial portions of the Software.
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#
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# THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR
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# IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,
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# FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE
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# AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER
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# LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,
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# OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE
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# SOFTWARE.
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from typing import Final
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import numpy as np
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# Pauli matrices
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TAU_X: Final[np.array] = np.array([[0, 1], [1, 0]])
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TAU_Y: Final[np.array] = np.array([[0, -1j], [1j, 0]])
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TAU_Z: Final[np.array] = np.array([[1, 0], [0, -1]])
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TAU_0: Final[np.array] = np.array([[1, 0], [0, 1]])
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INFILE = ""
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OUTFILE = ""
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SCF_XCF_ORIENTATION = np.array([0, 0, 1])
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REF_XCF_ORIENTATIONS = [
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dict(o=np.array([1, 0, 0]), vw=[np.array([0, 1, 0]), np.array([0, 0, 1])]),
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dict(o=np.array([0, 1, 0]), vw=[np.array([1, 0, 0]), np.array([0, 0, 1])]),
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dict(o=np.array([0, 0, 1]), vw=[np.array([1, 0, 0]), np.array([0, 1, 0])]),
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]
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KSET = 10
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KDIRS = "xy"
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EBOT = -15
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ESET = 300
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ESETP = 1000
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PARALLEL_SOLVER_FOR_GK = False
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DEFAULT_PARAMETERS = dict()
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DEFAULT_PARAMETERS["INFILE"] = INFILE
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DEFAULT_PARAMETERS["OUTFILE"] = OUTFILE
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DEFAULT_PARAMETERS["SCF_XCF_ORIENTATION"] = np.array([0, 0, 1])
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DEFAULT_PARAMETERS["REF_XCF_ORIENTATIONS"] = [
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dict(o=np.array([1, 0, 0]), vw=[np.array([0, 1, 0]), np.array([0, 0, 1])]),
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dict(o=np.array([0, 1, 0]), vw=[np.array([1, 0, 0]), np.array([0, 0, 1])]),
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dict(o=np.array([0, 0, 1]), vw=[np.array([1, 0, 0]), np.array([0, 1, 0])]),
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]
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DEFAULT_PARAMETERS["KSET"] = KSET
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DEFAULT_PARAMETERS["KDIRS"] = KDIRS
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DEFAULT_PARAMETERS["EBOT"] = EBOT
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DEFAULT_PARAMETERS["ESET"] = ESET
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DEFAULT_PARAMETERS["ESETP"] = ESETP
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DEFAULT_PARAMETERS["PARALLEL_SOLVER_FOR_GK"] = PARALLEL_SOLVER_FOR_GK
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