DFT Part-3 #3817
DFT Part-3 #3817
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[skip ci]
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| import torch | |||
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Don't have _jacobian.py, rename to jacobian.py
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| class Jacobian(object): | ||
| """Base class for the Jacobians used in rootfinder algorithms.""" |
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Add a longer comment here; this is an important class
| >>> jacobian.solve(v) | ||
| tensor([-0.7071, -0.7071], grad_fn=<MulBackward0>) | ||
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| [1].. B.A. van der Rotten, PhD thesis, |
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This should be in a references section
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| """ | ||
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| def __init__(self, alpha=None, uv0=None, max_rank=None): |
| # taking most of the part from SciPy | ||
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| class Jacobian(object): |
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Add type annotations on all this code
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| class LinearMixing(Jacobian): | ||
| """ Approximating the Jacobian based on linear mixing. |
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Add details on the algorithm. I'm not familiar with LinearMixing
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| class LowRankMatrix(object): | ||
| """represents a matrix of `\alpha * I + \sum_n c_n d_n^T` |
| del self.dns[:n - max_rank] | ||
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| class FullRankMatrix(object): |
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More details here; type annotations
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| import warnings | |||
| import torch | |||
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For code adapted from xitorch, let's add links in docstring to original source
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LGTM
This is a large PR but checking I think there are no new failures.
@GreatRSingh Let's coordinate at next OH about remaining dqc/xitorch port PRs
Description
Fix #(issue)
Type of change
Please check the option that is related to your PR.
Checklist
yapf -i <modified file>and check no errors (yapf version must be 0.32.0)mypy -p deepchemand check no errorsflake8 <modified file> --countand check no errorspython -m doctest <modified file>and check no errors