ASE calculator type PES surface

repo currently under development current supported PES:

• O4 singlet
• O4 triplet
• N4_singlet
• N2O2_triplet *
• CH4OH *
• H2O2 *
• PhOH *adiabatic gs
• OH3 3 states adiabatic energies and their gradient
• NH3 2 states adiabatic energies and their gradient
• CH2OH 3 states adiabatic energies and their gradient : slow I/O interface *

Installation

make sure there is gfortran compiler installed

gfortran --version

if not, install it, then

pip install .

verify installation by running

cd tests  
python -m unittest

Usage

from ase.atoms import Atoms
from peslib.pes import O4SingletPES

atoms = Atoms('O4', positions=[(0, 0, 0), (1, 0, 0), (0, 1, 0), (0, 0, 1)])
atoms.calc = O4SingletPES()
print(f'E : {atoms.get_potential_energy()}')
print(f'Force : {atoms.get_forces()}')