QijingZheng/Hefei-NAMD

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Fortran
Created over 5 years ago
Updated 4 months ago

QijingZheng/Hefei-NAMD

QijingZheng

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ab-initio nonadiabatic molecular dynamics program

VaspBandUnfolding

A collection of python scripts that deal with VASP outpts, e.g. WAVECAR, POTCAR etc.

pyband

band plot using python matplotlib

VaspVib2XSF

Visualize vibrational modes from VASP calculations

VaspPoscarMayavi

Use 3D visualization software Mayavi to visualize VASP POSCAR file.

VASP_TDM

Transition Dipole Moments from VASP WAVECAR

VASP_FermiSurface

VASP_XDATCAR

A python class for parsing VASP XDATCAR from molecular dynamics

vaspwfc

create wavefunction file from selected spin, kpoint and band index in VASP wavecar

VASP_STM_SIMULATION

SolidStatePhysicsNotes

pySBT

A python implementation of spherical Bessel transform (SBT) based on algorithm proposed by J. Talman.

phonon_angular_momentum

PyQt_Vasp_STM

numerov_schrod1d

Matrix numerov method for solving 1D Schrodinger equation.

UsefulPythonSnippet

Some useful python scrippets

vasp_band_plot

python script for band plot

QijingZheng.github.io

Personal Website

bandStructure_with_colors

band structure with colormaps

pwnac

Calculate NACs from PWSCF wavefunctions

introduction_to_imaginary-time_path_integrals

Self-made notes about imaginary time path-integral MD

VASP_PROCAR

A python class for VASP PROCAR file