Published November 17, 2018
| Version v1.5.4
Software
Open
sunqm/pyscf: PySCF v1.5.4 release
Authors/Creators
- Qiming Sun
- Timothy Berkelbach
- Peter Koval1
- jdmcclain47
- Alexander Sokolov
- Sheng Guo2
- gkc1000
- ghb24
- Sebastian Wouters3
- januseriksen
- Lucas Wagner4
- Zhendong Li
- Mark J. Williamson5
- Wirawan Purwanto
- Nick Blunt6
- Bo-Xiao Zheng2
- Jan Hermann
- latrix
- Bastien MUSSARD
- bogdanoff
- pulkin
- James D Whitfield7
- Susi Lehtola
- Kevin Koh
- Fionn Malone8
- Paul J. Robinson
- Michael F. Herbst9
- Li Chen10
- Junhao Li11
- Elvira Sayfutyarova
- 1. Donostia International Physics Center
- 2. Princeton University
- 3. brantsandpatents
- 4. University of Illinois at Urbana-Champaign
- 5. Cambridge University
- 6. University of Cambridge
- 7. Dartmouth College
- 8. LLNL
- 9. IWR, Heidelberg University
- 10. University of Illinois at Urbana Champaign
- 11. Cornell University
Description
Improved
- Add support for GTH pseudopotentials beyond d electrons
- TDDFT amplitudes convention: X[nvir,nocc] -> X[nocc,nvir]
Bugfix
- OpenMP race condition in FCI solver
- Undefined HDF5 dataset in PBC MDF initialization
- TD-KRHF vind function
- SCF hessian
- interface between DMRG-CI and DMRG-NEVPT2. Making DMRG-NEVPT2 read Block code settings in DMRG-CI.
- Dimension error in pbc.fftdf.get_jk for KUHF density matrix
- pbc.mpicc for keyword frozen
- Periodic pseudopotential calculations with ghost atoms
Files
sunqm/pyscf-v1.5.4.zip
Files
(18.6 MB)
| Name | Size | Download all |
|---|---|---|
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md5:b450d9ff0102bec4329cf383b4f23e21
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18.6 MB | Preview Download |
Additional details
Related works
- Is supplement to
- https://github.com/sunqm/pyscf/tree/v1.5.4 (URL)