- 08 Dec, 2020 4 commits
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Torin Stetina authored
Release v0.5.0 See merge request chronusq/chronusq_dev!96
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Andrew Wildman authored
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Andrew Wildman authored
Add docker build files to generate docker images See merge request chronusq/chronusq_dev!93
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Hang Hu authored
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- 04 Dec, 2020 2 commits
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Andrew Wildman authored
CCSD release See merge request chronusq/chronusq_dev!92
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Xiaolin Liu authored
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- 03 Dec, 2020 2 commits
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Torin Stetina authored
2c TDKS See merge request chronusq/chronusq_dev!56
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Chad Hoyer authored
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- 20 Oct, 2020 3 commits
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Andrew Wildman authored
Release version 0.4.0 Closes #33 and #15 See merge request chronusq/chronusq_dev!89
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Andrew Wildman authored
# Conflicts: # CHANGELOG.md # CMakeLists.txt
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Andrew Wildman authored
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- 19 Oct, 2020 2 commits
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Andrew Wildman authored
make CQ installable See merge request chronusq/chronusq_dev!88
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Hang Hu authored
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- 16 Oct, 2020 2 commits
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Andrew Wildman authored
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Torin Stetina authored
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- 14 Oct, 2020 2 commits
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Torin Stetina authored
Quality of life update (Closes #15, Closes #33) See merge request chronusq/chronusq_dev!84
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Andrew Wildman authored
Fix infinite loop if output file is specified as the input, and check if basis section is defined in input
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- 01 Sep, 2020 3 commits
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Torin Stetina authored
Changed return type of Integrals::transform. See merge request chronusq/chronusq_dev!75
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Hang Hu authored
FCHK Guess See merge request chronusq/chronusq_dev!59
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Chad Hoyer authored
Added scrFile functionality with -s flag. The scrFile is meant to have data extracted from it without any connection to rstFile. Save fchk as scrFile with guess=fchk.
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- 31 Aug, 2020 1 commit
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Tianyuan Zhang authored
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- 27 Aug, 2020 2 commits
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Andrew Wildman authored
post-SCF option for SCF.ALG See merge request chronusq/chronusq_dev!74
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Chad Hoyer authored
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- 26 Aug, 2020 1 commit
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Torin Stetina authored
Fix compilation bug when generating reference bin files See merge request chronusq/chronusq_dev!72
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- 25 Aug, 2020 1 commit
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Chad Hoyer authored
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- 17 Aug, 2020 2 commits
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Andrew Wildman authored
Fixed 4-index ERI spatial to spinor transformation See merge request chronusq/chronusq_dev!70
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Tianyuan Zhang authored
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- 11 Aug, 2020 2 commits
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Torin Stetina authored
Libint update See merge request chronusq/chronusq_dev!67
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Andrew Wildman authored
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- 07 Aug, 2020 4 commits
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Torin Stetina authored
fix ROHF input option See merge request chronusq/chronusq_dev!68
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Lixin Lu authored
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Torin Stetina authored
Add transpose to GEMM and MatAdd See merge request chronusq/chronusq_dev!65
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Andrew Wildman authored
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- 05 Aug, 2020 2 commits
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Andrew Wildman authored
AOIntegral refactor and implementation of resolution of identity (RI) See merge request chronusq/chronusq_dev!54
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Tianyuan Zhang authored
Splited InCoreAuxBasisRIERI out of InCoreRIERI. The latter now serve as a base class for future Cholesky RI implementation.
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- 22 Jul, 2020 2 commits
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Andrew Wildman authored
ROHF See merge request chronusq/chronusq_dev!64
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Lixin Lu authored
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- 21 Jul, 2020 2 commits
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Torin Stetina authored
Update `minor_rc` to master See merge request chronusq/chronusq_dev!62
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Andrew Wildman authored
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- 17 Jul, 2020 1 commit
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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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