#!/usr/bin/env amspython
# Calculate lattice parameters of ZnO using DFTB for different k-space samplings
# This file is part of the "Crystals and Surfaces" tutorial of the Amsterdam Modeling Suite
# This script requires AMS2026 or later.
# USAGE: $AMSBIN/amspython dftb_lattopt_example.py

from scm.plams import Settings, AMSJob
from scm.base import ChemicalSystem

cs = ChemicalSystem.from_xyz("ZnO_wurtzite.xyz")

s = Settings()
s.input.ams.Task = "GeometryOptimization"
s.input.ams.GeometryOptimization.OptimizeLattice = "Yes"
s.input.dftb.model = "SCC-DFTB"
s.input.dftb.resourcesdir = "DFTB.org/znorg-0-1"

jobs = []

for kspace in ["Basic", "Normal", "Good", "VeryGood"]:
    s.input.dftb.kspace.quality = kspace
    jobs.append(AMSJob(settings=s, molecule=cs, name=kspace))

for job in jobs:
    job.run()

print("ZnO wurtzite optimized with SCC-DFTB znorg-0-1")
print("lengths in angstrom, angles in degrees")
print("kspace a b c alpha beta gamma")
for job in jobs:
    opt_sys = job.results.get_main_system()
    lengths = opt_sys.lattice.get_lengths(unit="angstrom")
    angles = opt_sys.lattice.get_angles(unit="degree")
    print(
        "{} {:.3f} {:.3f} {:.3f} {:.3f} {:.3f} {:.3f}".format(
            job.name, lengths[0], lengths[1], lengths[2], angles[0], angles[1], angles[2]
        )
    )