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-# Multiconfiguration Pair-Density Functional Theory Module for PySCF
-
-2025-02-18
-
-- Version 1.0
-
-## Install
-
-- Install to python site-packages folder
-
-```sh
-pip install git+https://github.com/pyscf/pyscf-forge
-```
-
-- Install in a custom folder for development
-
-```sh
-git clone https://github.com/pyscf/pyscf-forge /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)
-  - Extended multi-state MC-PDFT (XMS-PDFT): [*Faraday Discuss* **2020**, 224,
-  348-372]
-  - Compressed multi-state MC-PDFT (CMS-PDFT): [*JCTC* **2020**, *16*, 7444]
-  - Linearized PDFT (L-PDFT): [*JCTC* **2023**, *19*, 3172]
-- 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: 
-    1. LDA and GGA functionals [*JCTC* **2014**, *10*, 3669]
-    1. meta-GGA functionals [*PNAS* **2024**, *122*]
-  - Fully-translated functionals: 
-    1. LDA and GGA 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 Laplacian
-    of the density are not supported.
-    1. Range-separated hybrid on-top functionals are not supported.
-    1. Translation of functionals defined as global hybrids at the Libxc or
-    PySCF level is not supported, except for 'MC23', 'tPBE0' and 'ftPBE0'.
-    Other global hybrid functionals are specified using PySCF's [custom
-    functional parser][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 for:
-    - non-hybrid functionals only
-        1. CMS-PDFT: [*Mol Phys* **2022**, 120]
-        1. L-PDFT (no meta-GGA): [*JCTC* **2024**, *20*, 3637]
-    - hybrid and non-hybrid functionals:
-        1. Single-state CASSCF wave function: [*JCTC* **2018**, *14*, 126]
-        1. State-averaged CASSCF wave functions: [*JCP* **2020**, *153*, 014106]
-  - Permanent electric dipole moment (non-hybrid functionals only) for:
-    1. Single-state CASSCF wave function: [*JCTC* **2021**, *17*, 7586]
-    1. State-averaged CASSCF wave functions
-    1. CMS-PDFT [*JPC A* **2023**, *127*, 4194]
-  - Transition electric dipole moment (non-hybrid functionals only) for:
-    1. CMS-PDFT [*JPC A* **2023**, *127*, 4194]
-  - Derivative couplings for:
-    1. CMS-PDFT [*JPC A* **2024**, *128*, 1698]
-- Multi-configuration density-coherence functional theory (MC-DCFT) total
-energy: [*JCTC* **2021**, *17*, 2775]
-
-[*faraday discuss* **2020**, 224, 348-372]: http://dx.doi.org/10.1039/D0FD00037J
-[*jcp* **2020**, *153*, 014106]: http://dx.doi.org/10.1063/5.0007040
-[*jctc* **2014**, *10*, 3669]: http://dx.doi.org/10.1021/ct500483t
-[*jctc* **2015**, *11*, 4077]: http://dx.doi.org/10.1021/acs.jctc.5b00609
-[*jctc* **2018**, *14*, 126]: http://dx.doi.org/10.1021/acs.jctc.7b00967
-[*jctc* **2020**, *16*, 2274]: http://dx.doi.org/10.1021/acs.jctc.9b01178
-[*jctc* **2020**, *16*, 7444]: http://dx.doi.org/10.1021/acs.jctc.0c00908
-[*jctc* **2021**, *17*, 2775]: http://dx.doi.org/10.1021/acs.jctc.0c01346
-[*jctc* **2021**, *17*, 7586]: http://dx.doi.org/10.1021/acs.jctc.1c00915
-[*jctc* **2023**, *19*, 3172]: https://dx.doi.org/10.1021/acs.jctc.3c00207
-[*jpcl* **2020**, *11*, 10158]: http://dx.doi.org/10.1021/acs.jpclett.0c02956
-[*mol phys* **2022**, 120]: http://dx.doi.org/10.1080/00268976.2022.2110534
-[*JCTC* **2024**, *20*, 3637]: https://dx.doi.org/10.1021/acs.jctc.4c00095
-[*JPC A* **2024**, *128*, 1698]: https://dx.doi.org/10.1021/acs.jpca.3c07048
-[*JPC A* **2023**, *127*, 4194]: https://dx.doi.org/10.1021/acs.jpca.3c01142
-[*PNAS* **2024**, *122*]: https://dx.doi.org/10.1073/pnas.2419413121
-
-[comment]: <> (Code hyperlinks)
-[examples/mcpdft/02-hybrid_functionals.py]: examples/mcpdft/02-hybrid_functionals.py
-[custom functional parser]: https://github.com/pyscf/pyscf/blob/master/examples/dft/24-custom_xc_functional.py
-[examples/mcpdft/02-hybrid_functionals.py]: examples/mcpdft/02-hybrid_functionals.py