haneug

Theoretical chemist, programming in Fortran, C++, and Python

@grimme-labBonn, Germany

Pinned Repositories

xtb
Semiempirical Extended Tight-Binding Program Package
Language:Fortran570 33 493144
AoC2022
Language:Python0 1 00
AoC2023
Language:Python0 1 00
cpp-d4
C++ port of DFT-D4
Language:C++0 0 00
dftd4-fit
Driver to combine dftd4 and minpack/nlopt for damping parameter optimization
Language:Fortran0 0 00
hello-world
This is a tutorial repository.
0 0 00
ipie
ipie stands for Intelligent Python-based Imaginary-time Evolution with a focus on simplicity and speed.
Language:Python0 0 00
r2scanx-D4
6 2 01
skprogs
Basic programs for generating Slater-Koster files for the DFTB-method
Language:Fortran0 0 00
tbcube
Writing cube files from the tblite wavefunction
Language:Fortran1 2 20

haneug's Repositories

haneug/r2scanx-D4
6 2 01
haneug/tbcube
Writing cube files from the tblite wavefunction
Language:Fortran1 2 20
haneug/AoC2022
Language:Python0 1 00
haneug/AoC2023
Language:Python0 1 00
haneug/cpp-d4
C++ port of DFT-D4
Language:C++0 0 00
haneug/dftd4-fit
Driver to combine dftd4 and minpack/nlopt for damping parameter optimization
Language:Fortran0 0 00
haneug/hello-world
This is a tutorial repository.
0 0 00
haneug/ipie
ipie stands for Intelligent Python-based Imaginary-time Evolution with a focus on simplicity and speed.
Language:Python0 0 00
haneug/skprogs
Basic programs for generating Slater-Koster files for the DFTB-method
Language:Fortran0 0 00
haneug/tblite
Light-weight tight-binding framework
Language:Fortran0 0
haneug/xtb
Semiempirical Extended Tight-Binding Program Package
Language:Fortran0 0
haneug/xtb_docs
Language:Python0 0
haneug/xTron.mKP16
XTron is a DFT program originated at Jing Kong's group at Middle Tennessee State University.
Language:C++0 0