-
Analytic Gradient for MC-PDFT 3 of 3 checklist items completed!560
- Merged
- 6
- Approved
updated -
fixing convergence check in CMS-PDFT MCLR 3 of 3 checklist items completed!559
- Merged
- Approved
updated -
use diagonalization method in CMS-PDFT Lagrangian 3 of 3 checklist items completed!558
- Merged
- 3
- Approved
updated -
Code modernization (nq_util, rys_util, oneint_util) 3 of 3 checklist items completed!557
- Merged
- Approved
updated -
Read arbitrary-length lines in allocatable string 3 of 3 checklist items completed!552
- Merged
- Approved
updated -
SLAPAF: Fix out-of-bounds access 3 of 3 checklist items completed!555
- Merged
- Approved
updated -
Surfacehop ovlp 3 of 3 checklist items completed!502
- Merged
- 4
- Approved
updated -
Resolve "XMS-CASPT2 gives different mixed CI vectors with ONLY+EFFE and without ONLY+EFFE" 3 of 3 checklist items completed!553
- Merged
- Approved
updated -
Fixing DF Input with MCPDFT Analytic Gradients 3 of 3 checklist items completed!551
- Merged
- 2
- Approved
updated -
Write rasorb every iter 3 of 3 checklist items completed!546
- Merged
- 22
- Approved
updated -
fixing bug on printing matrix 3 of 3 checklist items completed!549
- Merged
- Approved
updated -
Dynamixtools.py rotation fix 3 of 3 checklist items completed!547
- Merged
- 2
- Approved
updated -
manual fix 3 of 3 checklist items completed!545
- Merged
- 1
- Approved
updated -
MC-PDFT manual update 3 of 3 checklist items completed!544
- Merged
- 4
- Approved
updated -
SCF dynamix 3 of 3 checklist items completed!543
- Merged
- Approved
updated -
No convergence on energy increase in SCF/DFT 3 of 3 checklist items completed!542
- Merged
- Approved
updated -
Documentation fixes 3 of 3 checklist items completed!541
- Merged
- Approved
updated -
CMS Newton Optimization Algorithm 3 of 3 checklist items completed!539
- Merged
- 5
- Approved
updated -
hybrid MC-PDFT or MS-PDFT 3 of 3 checklist items completed!540
- Merged
- Approved
updated