Head and wings corrections for k-dTDA #58
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obackhouse
reviewed
Apr 11, 2024
obackhouse
requested changes
Apr 17, 2024
obackhouse
requested changes
May 1, 2024
obackhouse
reviewed
May 29, 2024
momentGW/pbc/tda.py
Outdated
| """ | ||
| kpts = self.kpts | ||
| head = np.zeros((self.nkpts, self.nmom_max + 1), dtype=object) | ||
| HW_const = np.sqrt(4.0 * np.pi) / np.linalg.norm(self.q_abs[0]) |
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no caps in the variable name
obackhouse
reviewed
May 29, 2024
obackhouse
reviewed
May 29, 2024
…from_master # Conflicts: # momentGW/gw.py # momentGW/pbc/gw.py
obackhouse
approved these changes
Nov 30, 2024
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| if len(list(self.fsc)) > 3: | ||
| raise ValueError( | ||
| "Finite size corrections require as an input a combination of H, W and B " | ||
| "for the different finite size corrections (H - Head, W - Wing, B - Body)") | ||
| for i, letter in enumerate(list(self.fsc)): | ||
| if letter not in ["H", "W", "B"]: | ||
| raise ValueError( | ||
| "Finite size corrections require as an input a combination of H, W and B " | ||
| "for the different finite size corrections (H - Head, W - Wing, B - Body)") |
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Suggested change
| if len(list(self.fsc)) > 3: | |
| raise ValueError( | |
| "Finite size corrections require as an input a combination of H, W and B " | |
| "for the different finite size corrections (H - Head, W - Wing, B - Body)") | |
| for i, letter in enumerate(list(self.fsc)): | |
| if letter not in ["H", "W", "B"]: | |
| raise ValueError( | |
| "Finite size corrections require as an input a combination of H, W and B " | |
| "for the different finite size corrections (H - Head, W - Wing, B - Body)") | |
| if any(char not in {"H", "W", "B"} for char in self.fsc): | |
| raise ValueError( | |
| "Finite size corrections require as an input a combination of H, W and B " | |
| "for the different finite size corrections (H: Head, W: Wing, B: Body)") |
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| """Get the finite size corrected uncompressed ``(1+ aux, MO, MO)`` | ||
| integrals.""" |
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Suggested change
| """Get the finite size corrected uncompressed ``(1+ aux, MO, MO)`` | |
| integrals.""" | |
| """ | |
| Get the finite size corrected uncompressed ``(1+ aux, MO, MO)`` integrals. | |
| """ |
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| if ct.flags.f_contiguous: | ||
| c = np.asfortranarray(ct.transpose(order_ct)) | ||
| elif ct.flags.c_contiguous: | ||
| c = np.ascontiguousarray(ct.transpose(order_ct)) | ||
| else: | ||
| c = ct.transpose(order_ct) |
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still not comfortable with this and don't think it's needed -- if there is need for contiguity it should be forced when needed and not here, is that ok?
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Implementation of the head and wings corrections for k-dTDA.
Due to a large number of PRs between when this was started and now this PR, have moved all commits relating to the HW corrections from a previous branch to a new branch from master.