Commits · master · ChronusQ / chronusq_public

08 Dec, 2020 4 commits
- Merge branch 'release-v0.5.0' into 'master' · 3934d7a1
  Torin Stetina authored Dec 08, 2020
```
Release v0.5.0

See merge request chronusq/chronusq_dev!96
```
  3934d7a1
- Release version 0.5.0 · 81b38880
  Andrew Wildman authored Dec 08, 2020
  
  81b38880
- Merge branch 'docker' into 'dev' · ece112f5
  Andrew Wildman authored Dec 08, 2020
```
Add docker build files to generate docker images

See merge request chronusq/chronusq_dev!93
```
  ece112f5
- Add generation of Docker images to CI pipeline · 1ff318e1
  Hang Hu authored Dec 08, 2020
  
  1ff318e1
04 Dec, 2020 2 commits
- Merge branch 'CCSD_release' into 'dev' · d22f15ea
  Andrew Wildman authored Dec 04, 2020
```
CCSD release

See merge request chronusq/chronusq_dev!92
```
  d22f15ea
- Implement CCSD · eec45811
  Xiaolin Liu authored Dec 04, 2020
  
  eec45811
03 Dec, 2020 2 commits
- Merge branch 'resp_fix' into 'dev' · 12c08895
  Torin Stetina authored Dec 03, 2020
```
2c TDKS

See merge request chronusq/chronusq_dev!56
```
  12c08895
- 2c TDKS · 414a864d
  Chad Hoyer authored Dec 03, 2020
  
  414a864d
20 Oct, 2020 3 commits
- Merge branch 'release_candidate' into 'master' · 558407e2
  Andrew Wildman authored Oct 20, 2020
```
Release version 0.4.0

Closes #33 and #15

See merge request chronusq/chronusq_dev!89
```
  558407e2
- Fix merge conflict for branch 'master' from 'release_candidate' · b85fa3f2
  Andrew Wildman authored Oct 20, 2020
```
# Conflicts:
#   CHANGELOG.md
#   CMakeLists.txt
```
  b85fa3f2
- Update changelog and version number · bf291311
  Andrew Wildman authored Oct 20, 2020
  
  bf291311
19 Oct, 2020 2 commits
- Merge branch 'release_candidate2' into 'release_candidate' · 47d5e6b0
  Andrew Wildman authored Oct 19, 2020
```
make CQ installable

See merge request chronusq/chronusq_dev!88
```
  47d5e6b0
- make CQ installable · 3d4000a9
  Hang Hu authored Oct 19, 2020
  
  3d4000a9
16 Oct, 2020 2 commits
- Update citation and authors · 6a5730d8
  Andrew Wildman authored Oct 16, 2020
  
  6a5730d8
- Update README · cbd33521
  Torin Stetina authored Oct 16, 2020
  
  cbd33521
14 Oct, 2020 2 commits
- Merge branch 'qol' into 'release_candidate' · e602363e
  Torin Stetina authored Oct 14, 2020
```
Quality of life update (Closes #15, Closes #33)

See merge request chronusq/chronusq_dev!84
```
  e602363e
- Fix infinite loop if output file is specified as the input, and check if basis... · 0049efda
  Andrew Wildman authored Oct 14, 2020
```
Fix infinite loop if output file is specified as the input, and check if basis section is defined in input
```
  0049efda
01 Sep, 2020 3 commits
- Merge branch 'transform_return_fix' into 'minor_rc' · 835b6864
  Torin Stetina authored Sep 01, 2020
```
Changed return type of Integrals::transform.

See merge request chronusq/chronusq_dev!75
```
  835b6864
- Merge branch 'fchkGuess' into 'minor_rc' · fed4da6b
  Hang Hu authored Sep 01, 2020
```
FCHK Guess

See merge request chronusq/chronusq_dev!59
```
  fed4da6b
- Added scrFile functionality with -s flag. The scrFile is meant to have data... · 251668a2
  Chad Hoyer authored Sep 01, 2020
```
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.
```
  251668a2
31 Aug, 2020 1 commit
- Changed return type of Integrals::transform. · 303aab4b
  Tianyuan Zhang authored Aug 31, 2020
  
  303aab4b
27 Aug, 2020 2 commits
- Merge branch 'postSCF' into 'minor_rc' · 1b4e97b3
  Andrew Wildman authored Aug 27, 2020
```
post-SCF option for SCF.ALG

See merge request chronusq/chronusq_dev!74
```
  1b4e97b3
- Post-SCF option (SKIP) for SCF.ALG · 2381377b
  Chad Hoyer authored Aug 27, 2020
  
  2381377b
26 Aug, 2020 1 commit

Merge branch 'genTestFix' into 'minor_rc' · d154bafd

Torin Stetina authored Aug 26, 2020

Fix compilation bug when generating reference bin files

See merge request chronusq/chronusq_dev!72

d154bafd

25 Aug, 2020 1 commit
- Fix compilation bug when generating reference bin files · 82b1ff8f
  Chad Hoyer authored Aug 25, 2020
  
  82b1ff8f
17 Aug, 2020 2 commits
- Merge branch 'fix_eri4i_tospinor' into 'minor_rc' · faff9517
  Andrew Wildman authored Aug 17, 2020
```
Fixed 4-index ERI spatial to spinor transformation

See merge request chronusq/chronusq_dev!70
```
  faff9517
- Fixed 4-index ERI spatial to spinor transformation · 78f16641
  Tianyuan Zhang authored Aug 17, 2020
  
  78f16641
11 Aug, 2020 2 commits
- Merge branch 'libint_bump' into 'minor_rc' · bcc0e9cd
  Torin Stetina authored Aug 11, 2020
```
Libint update

See merge request chronusq/chronusq_dev!67
```
  bcc0e9cd
- Libint update · 222bfbd4
  Andrew Wildman authored Aug 11, 2020
  
  222bfbd4
07 Aug, 2020 4 commits
- Merge branch 'rohf' into 'minor_rc' · 74afa5f3
  Torin Stetina authored Aug 07, 2020
```
fix ROHF input option

See merge request chronusq/chronusq_dev!68
```
  74afa5f3
- fix ROHF input option · 733c562d
  Lixin Lu authored Aug 07, 2020
  
  733c562d
- Merge branch 'linalg_augment' into 'minor_rc' · baf6b56a
  Torin Stetina authored Aug 07, 2020
```
Add transpose to GEMM and MatAdd

See merge request chronusq/chronusq_dev!65
```
  baf6b56a
- Add TRANSA/TRANSB="T" to MatAdd and flesh out combinations · ffc1af75
  Andrew Wildman authored Jul 28, 2020
  
  ffc1af75
05 Aug, 2020 2 commits

Merge branch 'ri' into 'minor_rc' · 74c1d8a0

Andrew Wildman authored Aug 05, 2020

AOIntegral refactor and implementation of resolution of identity (RI)

See merge request chronusq/chronusq_dev!54

74c1d8a0

Splited InCoreAuxBasisRIERI out of InCoreRIERI. The latter now serve as a base... · 9cea49cb
Tianyuan Zhang authored Aug 05, 2020
```
Splited InCoreAuxBasisRIERI out of InCoreRIERI. The latter now serve as a base class for future Cholesky RI implementation.
```
9cea49cb

22 Jul, 2020 2 commits
- Merge branch 'rohf2' into 'minor_rc' · 1b7530fd
  Andrew Wildman authored Jul 22, 2020
```
ROHF

See merge request chronusq/chronusq_dev!64
```
  1b7530fd
- Add ROHF functionality · d5261b28
  Lixin Lu authored Jul 22, 2020
  
  d5261b28
21 Jul, 2020 2 commits
- Merge branch 'master' into 'minor_rc' · 9e72a9fc
  Torin Stetina authored Jul 21, 2020
```
Update `minor_rc` to master

See merge request chronusq/chronusq_dev!62
```
  9e72a9fc
- Update `minor_rc` to master · 88798702
  Andrew Wildman authored Jul 21, 2020
  
  88798702
17 Jul, 2020 1 commit
- Merge branch 'v0.3.3-rc' into 'master' · 9ed6994c
  Andrew Wildman authored Jul 17, 2020
```
Updated version and log for v0.3.3 release

See merge request chronusq/chronusq_dev!61
```
  9ed6994c