Mostafa-sh / psp-converterLinks
Pseudopotential converter from upf to psp8
☆11Updated 2 years ago
Alternatives and similar repositories for psp-converter
Users that are interested in psp-converter are comparing it to the libraries listed below
Sorting:
- SPMS table of pseudopotentials☆19Updated 2 years ago
- Pseudopotential Studio☆20Updated 4 years ago
- Benchmark data for density-functional theory method development.☆15Updated 2 months ago
- ☆14Updated 4 months ago
- Molecular integrals over Gaussian basis functions using sympy.☆15Updated last year
- n2v: Density-to-potential Inversion Suite☆23Updated 3 years ago
- ☆17Updated last year
- Utility to construct and operate on Hamiltonians from the Projections of DFT wave functions on Atomic Orbital bases (PAO)☆24Updated last year
- software package for tight-binding DFT calculations on ground and excited states of molecules☆10Updated 5 years ago
- Point symmetry analysis tool for theoretical chemistry objects☆20Updated last week
- QMCPACK Users Workshop 2019☆13Updated 6 years ago
- A JAX-based Differentiable Density Functional Theory Framework for Materials☆36Updated last week
- interacting Dynamic Electrons Approach☆27Updated 3 months ago
- plane wave basis set density functional thoery code☆19Updated 4 months ago
- An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimizat…☆35Updated 3 weeks ago
- Geometrical Counter-Poise Correction☆12Updated 11 months ago
- Pythonic electronic structure theory.☆20Updated this week
- ☆12Updated last year
- Generator of polynomial machine learning potentials☆16Updated last week
- GPU-accelerated coupled cluster with density fitting☆17Updated 7 years ago
- Coupled Cluster for solids. Mirror of https://gitlab.cc4s.org/cc4s/cc4s☆21Updated last year
- ☆28Updated 3 months ago
- A fully autodifferentiable and variational HF☆42Updated 5 years ago
- GMTKN test sets in python☆11Updated 3 years ago
- adcc: Seamlessly connect your program to ADC☆38Updated 2 weeks ago
- Full-potential Linearized Augmented Plane Wave code FLEUR: All-electron DFT (repo mirror)☆15Updated last week
- A library for using machine-learned exchange-correlation functionals for density-functional theory☆20Updated 4 years ago
- DFT-D3 interface☆12Updated 2 years ago
- C++ and Python library for Polarizable Embedding☆22Updated 2 months ago
- systematic molecular fragmentation by annihilation☆11Updated 5 years ago