hungpham2017 Goto Github PK

algopy

AlgoPy is a Research Prototype for Algorithmic Differentation in Python

block

Block implements the density matrix renormalization group (DMRG) algorithm for quantum chemistry.

casdmet

The modified QC-DMET to use with CASSCF solver (CASDMET)

chemps2

CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry

compphy

Computational physics in Python - https://github.com/rajeshrinet/compPhy

conda

OS-agnostic, system-level binary package manager and ecosystem

git-commands

List of useful git commands

hartree-fock

Simple Hartree-Fock codes in Python, C++, fortran

hungpham2017.github.io

My personal page

ipie

ipie stands for Intelligent Python-based Imaginary-time Evolution with a focus on simplicity and speed.

jk-builder

libcint

general GTO integrals for quantum chemistry

libwannier90

repo for the libwannier90 library to be used with pyWannier90

lrdmet

LRDMET

mcu

Modeling and Crystallographic Utilities

mdmet

Density matrix embedding theory for molecules

molssi-sss-2017

Computer Architecture and C++ courses from the MolSSI Software Summer School

pauxy

Python Based Auxiliary-Field Quantum Monte Carlo

pdmet

Density matrix embedding theory for periodic systems

pemft

Embedded Mean Field Theory for Periodic Systems

planets

programming_tips

A collections of programming tips that I have found very useful for myself as an amateur programmer.

psi4

Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python

psi4numpy

Combining Psi4 and Numpy for education and development.

purpleonion

Simple quantum-chemical calculations for hydrogen lattice using s orbitals

pybind11

Seamless operability between C++11 and Python

pydmft

DMFT framework in Python

pygra

Python library to compute different properties of tight binding models

pyscf

Python module for quantum chemistry

pywannier90

A Wannier90 python interface for VASP and PySCF