Commits · master · ChronusQ / chronusq_public

31 May, 2022 1 commit

Merge branch 'dev' into 'master' · 1113e328

Hang Hu authored May 31, 2022

Hot fix for public version 0.6.0 to use latest libcint (5.1.2) to avoid bugs.

See merge request chronusq/chronusq_dev!203

1113e328

26 May, 2022 5 commits
- Merge branch 'solver_vectors' into 'dev' · eb30b015
  Hang Hu authored May 26, 2022
```
Solver vectors function hiding hot fix

See merge request chronusq/chronusq_dev!202
```
  eb30b015
- Function hiding hot fix. · ea8c836c
  Tianyuan Zhang authored May 26, 2022
  
  ea8c836c
- Merge branch 'solver_vectors' into 'dev' · f5147cca
  Hang Hu authored May 26, 2022
```
Implemented SolverVectors abstract class to store vectors for itersolvers

See merge request chronusq/chronusq_dev!197
```
  f5147cca
- Implemented SolverVectors abstract class to store vectors for itersolvers · 73d3de9e
  Tianyuan Zhang authored May 26, 2022 and Hang Hu committed May 26, 2022
  
  73d3de9e
- Merge branch 'dev_intel22' into 'dev' · 20dfad8f
  Hang Hu authored May 26, 2022
```
fix intell 22 compilation

See merge request chronusq/chronusq_dev!201
```
  20dfad8f
25 May, 2022 1 commit
- fix intell 22 compilation · 519cdc00
  Lixin Lu authored May 25, 2022
  
  519cdc00
24 May, 2022 4 commits
- Merge branch 'CI_davidson_test_fix' into 'dev' · 0c239b91
  Hang Hu authored May 24, 2022
```
Fixed the typo in Davidson tests to re-enable CI Davidson tests

See merge request chronusq/chronusq_dev!199
```
  0c239b91
- Fixed the typo in Davidson tests to re-enable CI Davidson tests · c2b30e43
  Hang Hu authored May 24, 2022
  
  c2b30e43
- Merge branch 'libcint-upgrade' into 'dev' · f3902c3b
  Hang Hu authored May 24, 2022
```
bump up libcint version to v5.1.2

See merge request chronusq/chronusq_dev!200
```
  f3902c3b
- bump up libcint version to v5.1.2 · 5bdfcb76
  Hang Hu authored May 24, 2022
  
  5bdfcb76
23 May, 2022 2 commits
- Merge branch 'x2cfix' into 'dev' · d66b5be1
  Hang Hu authored May 23, 2022
```
A fix in procedural for X2C and some printing corrections

See merge request chronusq/chronusq_dev!198
```
  d66b5be1
- A fix in procedural for X2C and some printing corrections · 0d8713b1
  Lixin Lu authored May 23, 2022 and Hang Hu committed May 23, 2022
  
  0d8713b1
16 May, 2022 1 commit

Merge branch 'ints_spatial_to_spin' into 'dev' · bc461ca0

Hang Hu authored May 16, 2022

Implemented spatial to spin transformation for MultipoleInts and broadcast for ParticleIntegrals

See merge request chronusq/chronusq_dev!196

bc461ca0

10 May, 2022 1 commit
- Implemented spatial to spin transformation for MultipoleInts and broadcast for ParticleIntegrals · 77dde1ed
  Tianyuan Zhang authored May 10, 2022
  
  77dde1ed
20 Apr, 2022 2 commits
- Merge branch 'mlkanalysis' into 'dev' · 9e736a28
  Hang Hu authored Apr 20, 2022
```
MCWavefunction Mulliken analysis

See merge request chronusq/chronusq_dev!194
```
  9e736a28
- MCWavefunction Mulliken analysis · 40413252
  Lixin Lu authored Apr 20, 2022 and Hang Hu committed Apr 20, 2022
  
  40413252
07 Apr, 2022 2 commits
- Merge branch 'no-pair-fix-2' into 'dev' · 144c3774
  Hang Hu authored Apr 07, 2022
```
No Pair Fix

See merge request chronusq/chronusq_dev!192
```
  144c3774
- No Pair Fix · bdec194c
  Hang Hu authored Apr 07, 2022
  
  bdec194c
29 Mar, 2022 2 commits
- Merge branch 'printRDM' into 'dev' · e83343eb
  Hang Hu authored Mar 29, 2022
```
RDM Analysis for MCSCF

See merge request chronusq/chronusq_dev!174
```
  e83343eb
- RDM Analysis for MCSCF · 315d8393
  Chad Hoyer authored Mar 29, 2022 and Hang Hu committed Mar 29, 2022
  
  315d8393
28 Mar, 2022 2 commits
- Merge branch 'neo-bugfix' into 'dev' · 253ee2eb
  Tianyuan Zhang authored Mar 28, 2022
```
Adding NEO-SCF Unit Tests

See merge request chronusq/chronusq_dev!185
```
  253ee2eb
- Adding NEO-SCF Unit Tests · ea0dfeed
  Aodong Liu authored Mar 28, 2022 and Tianyuan Zhang committed Mar 28, 2022
  
  ea0dfeed
21 Mar, 2022 1 commit

Merge branch 'dev' into 'master' · 7208952c

Administrator authored Mar 21, 2022

Hotfix: fix the issue where SkipSCF might change the molecular orbitals after reading

See merge request chronusq/chronusq_dev!191

7208952c

20 Mar, 2022 2 commits
- Merge branch 'dev' into 'master' · a51bce22
  Hang Hu authored Mar 20, 2022
```
Hotfix for Release version 0.6.0

Fix the issue that SkipSCF would change molecular orbitals.

See merge request chronusq/chronusq_dev!191
```
  a51bce22
- Fix the issue that SkipSCF would change molecular orbitals. · f93e24c5
  Hang Hu authored Mar 20, 2022
  
  f93e24c5
18 Mar, 2022 1 commit

Merge branch 'inttrans_fix' into 'dev' · 493e2148

Hang Hu authored Mar 18, 2022

Fix the index printings if there is no frozen core or virtual orbitals

See merge request chronusq/chronusq_dev!190

493e2148

17 Mar, 2022 2 commits
- fix the printings if there is no frozen core or virtual orbitals · 0178a6cd
  Hang Hu authored Mar 17, 2022
  
  0178a6cd
- Merge branch 'x2chf_scf_mpi_fix' into 'dev' · 5819e499
  Hang Hu authored Mar 17, 2022
```
Changed UPu test to use CDIIS instead of CEDIIS

See merge request chronusq/chronusq_dev!189
```
  5819e499
15 Mar, 2022 1 commit
- Changed UPu test to use CDIIS instead of CEDIIS · 859fd6a3
  agrofe authored Mar 15, 2022
  
  859fd6a3
14 Mar, 2022 2 commits
- Merge branch 'skipscf_bug' into 'dev' · d61dc9cf
  Hang Hu authored Mar 15, 2022
```
Fixed bug for SkipSCF updating the orbitals in

See merge request chronusq/chronusq_dev!188
```
  d61dc9cf
- Fixed bug for SkipSCF updating the orbitals in · b6a185c5
  agrofe authored Mar 15, 2022 and Hang Hu committed Mar 15, 2022
  
  b6a185c5
07 Mar, 2022 4 commits
- Release v0.6.0 · 83adca7f
  Andrew Wildman authored Mar 07, 2022
  
  83adca7f
- Merge branch 'dev' into 'master' · f1dba524
  Andrew Wildman authored Mar 07, 2022
```
Release version 0.6.0

See merge request chronusq/chronusq_dev!184
```
  f1dba524
- Merge branch 'neo-dft' into 'dev' · 12de2c95
  Andrew Wildman authored Mar 07, 2022
```
Huge NEO refactor

See merge request chronusq/chronusq_dev!179
```
  12de2c95
- Remove getNewOrbitals call that caused MPI to hang · ab73e623
  Andrew Wildman authored Mar 07, 2022
  
  ab73e623
06 Mar, 2022 4 commits
- Fix RT + scratch file bug · 48f1ff5f
  Andrew Wildman authored Mar 06, 2022
  
  48f1ff5f
- Fix MPI compilation issue in NEOSS · 8700e2d6
  Andrew Wildman authored Mar 06, 2022
  
  8700e2d6
- Merge branch 'dockerfile' into 'dev' · 94afc663
  Andrew Wildman authored Mar 07, 2022
```
update dockerfile

See merge request chronusq/chronusq_dev!183
```
  94afc663
- Fix X2CHF unit test issue · d79a5946
  Andrew Wildman authored Mar 06, 2022
  
  d79a5946