Update: Organize e3, add e3 statistics in LMDB dataset and add e3 fitting of overlap #183
Conversation
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
…set (which could be reused in all on-the-fly dataset)
…tonian/overlap construction using non-orthogonal basis of LCAO, which have same l but differnet shell index.
QG-phy
reviewed
Jun 6, 2024
| # Hamiltonian_blocks should be a h5 group in the current version | ||
| assert blocks != False or overlap_blocks!=False, "Both feature block and overlap blocks are not provided." | ||
|
|
||
| if blocks != False: |
There was a problem hiding this comment.
这里隐含逻辑 block 和 overlap_block 不能同时!=False。 所以可以if else
是不是加一个assert block 和overlap block 只能有一个。不能同时存在
There was a problem hiding this comment.
现在是可以同时存在，都有的话，block parse到edge/node feature, overlap block parse 到 node/edge overlap
QG-phy
reviewed
Jun 6, 2024
| if blocks: | ||
| onsite_ham = [] | ||
| if overlap_blocks and not orthogonal: |
There was a problem hiding this comment.
有overlap 不就是不正交？ 这两个参数是不是冗余了？
There was a problem hiding this comment.
orthogonal 本来是想设计一个控制有没有onsite 相同l的轨道之间的overlap的开关，但现在没用到
QG-phy
reviewed
Jun 6, 2024
QG-phy
reviewed
Jun 6, 2024
QG-phy
reviewed
Jun 6, 2024
QG-phy
reviewed
Jun 6, 2024
QG-phy
reviewed
Jun 6, 2024
Comment on lines
+731
to
+741
| for j, jo in enumerate(self.full_basis[i:]): | ||
| ir, jr = int(io[0]), int(jo[0]) | ||
| iio, jjo = io[1], jo[1] | ||
| if iio == jjo: | ||
| orbcount = self.orbtype_count[iio] | ||
| full_basis_pair = io+"-"+jo | ||
| start = int(self.skonsitetype_maps[iio].start + ((2*self.orbtype_count[jjo]-ir+2) * (ir-1) / 2 + jr - ir)) | ||
| # start = int(self.skonsitetype_maps[iio].start + (ir-1)) | ||
| self.skonsite_maps[full_basis_pair] = slice(start, start+1) | ||
| if io == jo: | ||
| self.mask_diag[start] = True |
There was a problem hiding this comment.
这个新情况下的 onsitemap 和 onsitetype_map 测试新加了吗？ 之前的测试里面应该是没这样重复轨道出现的情况。
|
我审完了，没问题。 |
QG-phy
approved these changes
Jun 6, 2024
QG-phy
approved these changes
Jun 6, 2024
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
Add this suggestion to a batch that can be applied as a single commit.
This suggestion is invalid because no changes were made to the code.
Suggestions cannot be applied while the pull request is closed.
Suggestions cannot be applied while viewing a subset of changes.
Only one suggestion per line can be applied in a batch.
Add this suggestion to a batch that can be applied as a single commit.
Applying suggestions on deleted lines is not supported.
You must change the existing code in this line in order to create a valid suggestion.
Outdated suggestions cannot be applied.
This suggestion has been applied or marked resolved.
Suggestions cannot be applied from pending reviews.
Suggestions cannot be applied on multi-line comments.
Suggestions cannot be applied while the pull request is queued to merge.
Suggestion cannot be applied right now. Please check back later.
No description provided.