set_block with symmetry_
#2734
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set_block with symmetry_
#2734
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JonathonMisiewicz
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libmints
loriab
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Oct 4, 2022
Co-authored-by: Lori A. Burns <[email protected]>
loriab
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Oct 4, 2022
psi-rking
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| new_slice = Slice(Dimension([0, 0]), new_dim) | ||
| new_mat = Matrix("Name", new_dim, new_dim, 1) | ||
| mat.set_block(new_slice, new_slice, new_mat) | ||
| assert psi4.compare_matrices(mat, control_mat) |
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After staring for a few minutes and finally figuring out what this test is testing, LGTM !
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Cool! I noticed "The extension to higher symmetries does not seem
promising, however." That looks pretty solid given that it's 2022 and we
still don't do it!
…On Wed, Oct 5, 2022 at 1:37 PM Jonathon Misiewicz ***@***.***> wrote:
***@***.**** commented on this pull request.
------------------------------
In psi4/src/psi4/libmints/matrix.cc
<#2734 (comment)>:
> for (int p = 0; p < max_p; p++) {
for (int q = 0; q < max_q; q++) {
double value = block.get(h, p, q);
- set(h, p + rows_begin[h], q + cols_begin[h], value);
+ set(h, p + rows_begin[h], q + cols_begin[h ^ symmetry_], value);
That traces back to the MOLECULE code. See Section 4 of this report that
TDC has saved
<https://drive.google.com/file/d/1VtVpwvaleR1FF1hm2LchS2SQZ8_RHsJA/view>.
Molecule - A Program System for Non-Empirical Calculation of the Electronic
Structure of Molecules II. Integral Section. University of Stockholm
Institute of Physics Report 74 - 29, December 1974.
Hat tip to TDC for remembering this.
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maxscheurer
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lothian
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Description
See below.
User API & Changelog headlines
Matrix::set_blockcan be used on matrices that are not totally symmetric.Dev notes & details
Matrix::set_blockcan be used on matrices that are not totally symmetric.Matrix::set_blocknow raises an explicit error when the symmetry of the target and block matrices disagree.Checklist
Status