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mpi4pyscf

MPI parallelization for PySCF

mypydmrg

dmrg算法演示

numpy

The fundamental package for scientific computing with Python.

pointgroup

A python package for point group symmetry.

polar

Code for polarizability with finite field method

programmingprojects

C++ Programming Tutorial in Chemistry

psi0nn

A neural network quantum ground state solver

psi4numpy

Combining Psi4 and Numpy for education and development.

py_xdh

Document and code of python and PySCF approach XYG3 type of density functional 2nd-derivative realization

pyblock

python3 interface for DMRG code block 1.5.3

pyblock3-preview

pyblock3: An Efficient python MPS/DMRG Library

pyita

DFT Information-theoretic approach.

pyquante

This is a clone of an SVN repository at https://svn.code.sf.net/p/pyquante/code/trunk. It had been cloned by http://svn2github.com/ , but the service was since closed. Please read a closing note on my blog post: http://piotr.gabryjeluk.pl/blog:closing-svn2github . If you want to continue synchronizing this repo, look at https://github.com/gabrys/svn2github

pyquante2

Python Quantum Chemistry Reloaded. This is a rewrite of the standard PyQuante program to clean up things that have been nagging me.

pyscf

Python module for quantum chemistry

pyscf-ita

PySCF extension module for Information-theoretic approach.

pysto

Python library for molecular integrals over Slater-type orbitals (STO)

qcelemental

Periodic table, physical constants, and molecule parsing for quantum chemistry.

qcmpodmrg

An MPO-based DMRG code for Quantum Chemistry

quantum_package

Set of quantum chemistry programs and libraries

quimb

A python library for quantum information and many-body calculations including tensor networks.

reduceddensitymatrix

calculates the reduced density matrix from an eigensystem

reorbital

response-property

Package for one electron properties.

rho_learn

A proof-of-concept workflow for torch-based electron density learning

secondquantizationalgebra

Software package to handle the many-fermionic operator

simple-dmrg

SIMPLE DMRG tutorial, created for the Trieste summer school on quantum spin liquids.

slowquant

sophisticated-dmrg

A more "sophisticated" DMRG program, based on simple-dmrg

szaboqc