PySCF Calculator for ASE Interface
setup.sh ( recommended )
wget https://raw.githubusercontent.com/kangmg/PySCF4ASE/main/setup.sh -O setup.sh
chmod x setup.sh
./setup.shpip
pip install git https://github.com/kangmg/PySCF4ASE.git
# Install gpu4pyscf for your CUDA version. You can check your CUDA version using `nvcc --version`.
pip install gpu4pyscf-cuda12x # for CUDA version 12.x
pip install cutensor-cu12 # for CUDA version 12.x
# gpu4pyscf-cuda11x # for CUDA version 11.x
# cutensor-cu11 # for CUDA version 11.xdensity functional ab initio calculator
# force & energy implemented
from ase import Atoms
from ase.optimize import BFGS
from pyscf4ase.dft import PySCFCalculator
mol = Atoms('H2O', positions=[(0.0, 0.0, 0.0),
(0.0, 0.0, 0.96),
(0.0, 0.76, -0.24)])
calc = PySCFCalculator()
calc.parameters.xc = 'wb97m-d3bj'
calc.parameters.basis = 'def2-tzvp'
calc.parameters.device = 'gpu' # Use 'gpu' if available, otherwise 'cpu'
mol.calc = calc
opt = BFGS(mol)
opt.run()wavefunction based ab initio calculator | ccsd, mp2
# only energy implemented
from ase import Atoms
from pyscf4ase.wfn import PySCFCalculator
mol = Atoms('H2O', positions=[(0.0, 0.0, 0.0),
(0.0, 0.0, 0.96),
(0.0, 0.76, -0.24)])
calc = PySCFCalculator()
calc.parameters.method = 'mp2' # 'ccsd'
calc.parameters.hf = 'rhf'
calc.parameters.basis = 'def2-tzvp'
calc.parameters.device = 'gpu' # Use 'gpu' if available, otherwise 'cpu'
mol.calc = calc
mol.get_potential_energy()