- 17 Jul, 2020 2 commits
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Andrew Wildman authored
Updated version and log for v0.3.3 release See merge request chronusq/chronusq_dev!61
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Torin Stetina authored
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- 16 Jul, 2020 3 commits
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Torin Stetina authored
Fix reference data for restart X2C RT calculations See merge request chronusq/chronusq_dev!58
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Torin Stetina authored
Fix to SAD multiplicities Closes #1 See merge request chronusq/chronusq_dev!57
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Chad Hoyer authored
This is the first quantum embedding commit. Currently, embedding potential integrals are computed in SingleSlater and embedding potential coefficients are input from the user as a hard-coded array.
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- 15 Jul, 2020 1 commit
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Andrew Wildman authored
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- 17 Jun, 2020 2 commits
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Torin Stetina authored
Fix basisset uncontraction See merge request chronusq/chronusq_dev!36
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Tianyuan Zhang authored
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- 16 Jun, 2020 2 commits
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Torin Stetina authored
Allow indentiation in input file See merge request chronusq/chronusq_dev!47
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Andrew Wildman authored
* Define multiline sections as lines that are not empty, section, or data lines, and indented relative to the corresponding data line * Allow abitrary indentation of other input lines
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- 21 May, 2020 2 commits
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Torin Stetina authored
Bump OpenBLAS version and improve InCore J See merge request chronusq/chronusq_dev!40
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Andrew Wildman authored
- Switch OpenBLAS from local package to a fetched git repository - Bump OpenBLAS version to v0.3.9
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- 11 May, 2020 1 commit
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Andrew Wildman authored
Fixed GEMM between double and dcomplex matrices to include alpha and beta factors See merge request chronusq/chronusq_dev!37
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- 09 May, 2020 1 commit
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Tianyuan Zhang authored
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- 06 May, 2020 4 commits
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Torin Stetina authored
Fix input basis parsing for two character elements See merge request chronusq/chronusq_dev!34
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Andrew Wildman authored
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Andrew Wildman authored
Restructure SingleSlater with CoreHBuilder and FockBuilder. See merge request chronusq/chronusq_dev!32
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Tianyuan Zhang authored
Clean up the `SingleSlater` class and make intermediate matrices in X2C calculation available for future use. `SingleSlater` class now contains two interface classes: `CoreHBuilder` and `FockBuilder`.
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- 30 Apr, 2020 3 commits
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Torin Stetina authored
Fix MPI multiple read in GPLHR test See merge request chronusq/chronusq_dev!33
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Andrew Wildman authored
Change include guards to pragma once. Closes #3 See merge request chronusq/chronusq_dev!31
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Andrew Wildman authored
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- 27 Apr, 2020 1 commit
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Laurence Giordano authored
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- 25 Apr, 2020 4 commits
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Andrew Wildman authored
Release version 0.3.2 (Beta) See merge request chronusq/chronusq_dev!30
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Torin Stetina authored
Reading custom bases Closes #6 See merge request chronusq/chronusq_dev!29
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Andrew Wildman authored
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Andrew Wildman authored
- Update Changelog - Update version number
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- 24 Apr, 2020 6 commits
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Torin Stetina authored
Bug fixes and cleanups See merge request chronusq/chronusq_dev!28
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Andrew Wildman authored
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Torin Stetina authored
Mac compilation. Closes #5. Closes #5 See merge request chronusq/chronusq_dev!27
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Andrew Wildman authored
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Torin Stetina authored
Add Bug and Enhancement templates for issues and MRs. Closes #7 Closes #7 See merge request chronusq/chronusq_dev!26
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Andrew Wildman authored
Added B3PW91 DFT functional See merge request chronusq/chronusq_dev!25 Closes #4
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- 23 Apr, 2020 2 commits
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Torin Stetina authored
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Andrew Wildman authored
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- 16 Apr, 2020 1 commit
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Andrew Wildman authored
Fix memory printing. See merge request chronusq/chronusq_dev!24
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- 15 Apr, 2020 1 commit
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Tianyuan Zhang authored
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- 13 Mar, 2020 2 commits
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Andrew Wildman authored
Changed ncpus for CI build to accommodate new runner See merge request chronusq/chronusq_dev!22
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Torin Stetina authored
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- 12 Mar, 2020 2 commits
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Andrew Wildman authored
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Torin Stetina authored
Release version 0.3.1 (Beta) See merge request chronusq/chronusq_dev!21
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