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Refactoring concluded -> RHF + UHF full working again CI #37: Commit f7d96b1 pushed by MartinRJDagleish
February 7, 2024 21:50 6m 16s main
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February 7, 2024 21:50 6m 16s
UHF reimpl does not yet quite work as intended CI #36: Commit 1453737 pushed by MartinRJDagleish
January 21, 2024 21:35 6m 20s main
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January 21, 2024 21:35 6m 20s
Midst rewriting UHF with struct CI #35: Commit 859aa63 pushed by MartinRJDagleish
January 14, 2024 14:59 6m 0s main
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January 14, 2024 14:59 6m 0s
First version with the HF trait CI #34: Commit b10c8f0 pushed by MartinRJDagleish
January 14, 2024 12:15 6m 13s main
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January 14, 2024 12:15 6m 13s
Commit before refactoring with HF trait CI #33: Commit 1838331 pushed by MartinRJDagleish
January 14, 2024 11:55 6m 18s main
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January 14, 2024 11:55 6m 18s
Cartesian d functions cause wrong results for SCF -> fix integrals CI #32: Commit 6139319 pushed by MartinRJDagleish
January 10, 2024 21:07 6m 12s main
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January 10, 2024 21:07 6m 12s
Added more basis sets and found weird bug for larger basis sets CI #31: Commit 68092b1 pushed by MartinRJDagleish
January 8, 2024 22:33 7m 29s main
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January 8, 2024 22:33 7m 29s
Working refactor of RHF CI #30: Commit aa12b1a pushed by MartinRJDagleish
January 7, 2024 20:49 6m 23s main
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January 7, 2024 20:49 6m 23s
Added HFMatrics but before rewrite CI #29: Commit 65b99c2 pushed by MartinRJDagleish
January 7, 2024 18:57 6m 13s main
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January 7, 2024 18:57 6m 13s
Starting to refactor CI #28: Commit 3a063b4 pushed by MartinRJDagleish
January 7, 2024 15:32 6m 35s main
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January 7, 2024 15:32 6m 35s
Idk... I guess SAD how libint has it, but not the SAD that PySCF or P… CI #27: Commit 22b9e8c pushed by MartinRJDagleish
January 6, 2024 13:31 6m 31s main
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January 6, 2024 13:31 6m 31s
Starting with impl of SAD guess CI #26: Commit 10dbe87 pushed by MartinRJDagleish
January 5, 2024 22:32 6m 17s main
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January 5, 2024 22:32 6m 17s
Cleanup + Dipole Moment ints -> not yet checked CI #25: Commit 0624940 pushed by MartinRJDagleish
January 4, 2024 15:35 6m 23s main
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January 4, 2024 15:35 6m 23s
Working UHF CI #24: Commit d95f2fe pushed by MartinRJDagleish
January 4, 2024 14:29 6m 22s main
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January 4, 2024 14:29 6m 22s
Trying to fix UHF CI #23: Commit b8f0cb9 pushed by MartinRJDagleish
January 4, 2024 11:39 6m 26s main
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January 4, 2024 11:39 6m 26s
UHF not yet working CI #22: Commit 8efc189 pushed by MartinRJDagleish
January 3, 2024 23:02 6m 27s main
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January 3, 2024 23:02 6m 27s
Started impl of UHF CI #21: Commit ee7c98c pushed by MartinRJDagleish
January 3, 2024 16:03 6m 19s main
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January 3, 2024 16:03 6m 19s
Trying to impl linear scaling (density matrix based algorithm) CI #20: Commit 006716a pushed by MartinRJDagleish
January 3, 2024 01:10 6m 33s main
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January 3, 2024 01:10 6m 33s
Working DirectSCF CI #19: Commit 33fc78c pushed by MartinRJDagleish
January 2, 2024 22:49 6m 21s main
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January 2, 2024 22:49 6m 21s
Trying to impl direct SCF CI #18: Commit a01e174 pushed by MartinRJDagleish
January 2, 2024 16:54 6m 23s main
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January 2, 2024 16:54 6m 23s
Minor improvements CI #17: Commit ac65a44 pushed by MartinRJDagleish
January 2, 2024 14:13 6m 18s main
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January 2, 2024 14:13 6m 18s
Improved printing for RHF SCF normal with DIIS CI #16: Commit 3271daa pushed by MartinRJDagleish
January 2, 2024 13:57 6m 21s main
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January 2, 2024 13:57 6m 21s
Fully working DIIS and print CI #15: Commit 19174cf pushed by MartinRJDagleish
January 2, 2024 13:26 6m 23s main
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January 2, 2024 13:26 6m 23s
Trying to get DIIS to work CI #14: Commit 38f4079 pushed by MartinRJDagleish
January 2, 2024 11:56 6m 23s main
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January 2, 2024 11:56 6m 23s
Working on DIIS CI #13: Commit 636bc32 pushed by MartinRJDagleish
January 2, 2024 11:37 6m 24s main
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January 2, 2024 11:37 6m 24s