Yonghao Zhu: Sharing_public

Copy the codes you need and Pose the questions you encountered. https://www.researchgate.net/profile/Zhu-Yonghao

Scripts Applications:

1. https://doi.org/10.1039/D1TA10788G
2. https://doi.org/10.1021/acs.jpclett.1c03077

MD_Post-processing

1. MD_PostPro.py

Plotting Scripts

1. NAC ColorMap (Matrix and Bar)
2. Band and Dos
3. Effective Mass (test)
4. Plot Time-xxx, such as Time-Total Energy, Time-Temperature, Time-NAC
5. Plot un-acf, pure-dephasing, and SD
6. Plot_Pop

vasp

HSE06_band

1. HSE06_kpoints.py
2. HSE06_Band.py
3. read_PROCAR.py

QE_6.8

0. QEkit.py
1. graphene band
2. monolayer MoS2 band

cp2k

0. cp2kit.py

NACs

1. CalcNACsVasp: job_NAC.sh and job_vasp.sh

NA-MD

0. Tully's FSSH: https://github.com/yonghao-zhu/Tully_FSSH