https://github.com/pyflosic/pyflosic
Tip revision: 351b2193bdc2bd05fc295a85971436a8abba2c68 authored by Jakob Kraus on 07 October 2022, 12:12:09 UTC
Update README.md
Update README.md
Tip revision: 351b219
AUTHORS.md
# main developers:
Core routines, code structure and working examples.
#### Sebastian Schwalbe, M. Sc.
email: theonov13@gmail.com
- different SIC Hamiltonians (different unified Hamiltonians)
- object-oriented aspects (e.g. class design for flosic_scf.py)
- ase-pyflosic framework (ase_pyflosic_calculator.py, ase_pyflosic_optimizer.py)
- PyCOM
- G2-1 benchmark post-processing (see pyG21 code)
- DFO basis set (pyscf interface and testing with various codes)
- pyflosic2NRLMOL routine (see pyNRLMOL code)
#### Kai Trepte, PhD
email: kai.trepte1987@gmail.com
- intensive code testing
- FOD guessing
- benchmarking against NRLMOL code
- porting to python3
#### Jakob Kraus, M. Sc.
email: jakob.kraus@physik.tu-freiberg.de
- code testing
- application to large molecules
- combination with solvation models
- ase-pyflosic framework (ase_pyflosic_calculator.py, ase_pyflosic_optimizer.py)
#### Susi Lehtola, PhD
email: susi.lehtola@helsinki.fi
- DFO/DFO+ basis testing, debugging
- new concepts
- theoretical guiding
- code layout
- recommendations for default settings (grid, unified Hamiltonian)
# co-developers:
Additional features, code testing and improvements.
#### Prof. Jens Kortus
- DFO basis set in gbs format (see utils/basis/nrlmol_dfo.gbs)
- theoretical concepts
#### Simon Liebing, M. Sc.
- DFO basis set in gbs format (see utils/basis/nrlmol_dfo.gbs)
- licence issues
# former developers:
#### Torsten Hahn, PhD
email: torstenhahn@fastmail.fm
- FOD forces
- linearly scaling FLO-SIC SCF cycle and FOD forces
- MPI paralellization
#### Lenz Fiedler, M. Sc.
email: fiedler.lenz@gmail.com
- all original core FLO-SIC rountines (flosic_os.py, flosic_scf.py)
- FOD visualization (e.g. cube files and density plots)
- basic and advanced tests
- documentation
- NRLMOL2pyflosic routine