admcscf

admcscf is a Python package for the multi-configurational self-consistent field calculations(MCSCF) with Automatic differentiation (AD).

Features

• MCSCF calculations with AD
  • CASSCF method (Full space only)
• Future
  • CASSCF method (Reduced space)
  • model Hamiltonian

Usages

See test.py

Installation

conda create -n admcscf python=3.9
conda activate admcscf
git clone https://github.com/nkitamuraQC/admcscf.git
cd admcscf
pip install -e .