1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
|
#!/usr/bin/env python3
"""Example to compute energies using XTP."""
from pyxtp import xtp, Visualization
from ase import Atoms
def run_energy(save_figure: bool = False):
"""Run energy workflow."""
# define a molecule
atoms = Atoms('CO', positions=([0,0,0],[1.4,0,0]))
# define the calculator
calc = xtp(nthreads=2)
# change basis sets to a smaller one
calc.options.dftpackage.basisset = 'def2-svp'
calc.options.dftpackage.auxbasisset = 'aux-def2-svp'
calc.options.logging_file = 'CO_energy.log'
# attach the calculator
atoms.calc = calc
# run the calculations
atoms.get_potential_energy()
# only needed, if no run was performed but an existing HDF5 is read
# atoms.read('pyvotca/examples/example.orb')
# Getting the plotting functions
viz = Visualization(atoms, save_figure=save_figure)
# plotting QP corrections
# viz.plot_qp_corrections()
# plotting absorption spectrum
viz.plot_absorption_gaussian()
if __name__ == "__main__":
run_energy()
|
