ARCHIVED: Multi-configuration pair-density functional theory module for PySCF

Note

• As of 2022-12-05, the contents of this repository have been transferred to pyscf-forge

Install

• Install to python site-packages folder

pip install git+https://github.com/MatthewRHermes/mcpdft

• Install in a custom folder for development

git clone https://github.com/MatthewRHermes/mcpdft /home/abc/local/path

# Set pyscf extended module path
echo 'export PYSCF_EXT_PATH=/home/abc/local/path:$PYSCF_EXT_PATH' >> ~/.bashrc

# Compile libpdft.so
cd /home/abc/local/path/pyscf/lib
mkdir build; cd build
# Intel MKL BLAS may require 'cmake -DBLA_VENDOR=Intel10_64lp_seq ..' below
cmake ..
make

Features

• Multi-configuration pair-density functional theory (MC-PDFT) total electronic energy calculations for wave functions of various types.
  • CASCI
  • CASSCF
  • State-averaged CASSCF (including "mixed" solver with different spins and/or point groups)
  • Compressed multi-state MC-PDFT (CMS-PDFT): JCTC 2020, 16, 7444
• On-the-fly generation of on-top density functionals from underlying KS-DFT 'LDA' or 'GGA' exchange-correlation functionals as defined in Libxc.
  • Translated functionals: JCTC 2014, 10, 3669
  • Fully-translated functionals: JCTC 2015, 11, 4077
  • Global hybrid functionals: JPCL 2020, 11, 10158 and JCTC 2020, 16, 2274
  • Notes:
    1. Translation of 'meta' KS-DFT functionals which depend on the kinetic energy density and/or Laplacian is not supported.
    2. Range-separated hybrid on-top functionals are not supported.
    3. Translation of functionals defined as global hybrids at the Libxc or PySCF level is not supported, except for 'tPBE0' and 'ftPBE0'. Other global hybrid functionals are specified using PySCF's custom functional parser; see examples/mcpdft/02-hybrid_functionals.py.
• Additional properties
  • Decomposition of total electronic energy into core, Coulomb, on-top components
  • Analytical nuclear gradients (non-hybrid functionals only) for:
    1. Single-state CASSCF wave function: JCTC 2018, 14, 126
    2. State-averaged CASSCF wave functions: JCP 2020, 153, 014106
    3. CMS-PDFT: in press
  • Permanent electric dipole moment (non-hybrid functionals only) for:
    1. Single-state CASSCF wave function: JCTC 2021, 17, 7586
    2. State-averaged CASSCF wave functions
    3. CMS-PDFT
  • Transition electric dipole moment (non-hybrid functionals only) for:
    1. CMS-PDFT
• Multi-configuration density-coherence functional theory (MC-DCFT) total energy: JCTC 2021, 17, 2775