ExSCF
ExSCF is a program for methods based on Projected Hartree-Fock, which aims to achieve multireference accuracy with SCF cost.
Pre-requisites
- sympy
- PySCF
- pyscf-forge (optional, for SU-PDFT)
- MOKIT (optional, for read/write fch and CASDFT)
- pyAutoMR (optional)
Of course we need numpy, scipy, etc., but these are also required by PySCF, so they are not listed here.
Installation
- git clone
- add
/path/to/ExSCFto yourPYTHONPATH
Features
Theoretical features:
- SUHF (Spin-projected Unrestricted Hartree-Fock)
- energy
- 1pdm, natural orbitals, 2pdm
- SU-PDFT
not fully tested, or not fully implemented yet:
- SUHF+DFT, SUHF+fDFT, SUHF+fcDFT
- CAS+fDFT, CAS-DFT2
- DeltaSCF with MOM
- PAV-SUMP2, SUMP2(0)
Technical features:
- guess
- mix (
guess.mix) - fragment (
guess.from_frag) - stablize UHF (
guess.check_stab)
- mix (
- converging strategy
- DIIS (
diis_on = True) level_shift =(in a.u.)
- DIIS (
- interface (require MOKIT)
- read guess MO from fch (
guess.from_fch_simp) - dump MO, NO to fch (
tofch = True)
- read guess MO from fch (
more guess strategies are included in pyAutoMR.
Quick Start
from pyphf import suscf, guess
xyz = 'H 0.0 0.0 0.0; H 0.0 0.0 2.0'''
bas = '3-21g'
mf = guess.mix(xyz, bas, conv='tight')
mf2 = suscf.SUHF(mf)
mf2.kernel()
Contact
For bug report or comments, please contact the author via srwang20@fudan.edu.cn or open an issue.
1 maintainer
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