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def test_h2o_xas_xes():
import ase.calculators.demon as demon
from ase import Atoms
#from ase.optimize import BFGS
import numpy as np
# d = 0.9575
d = 0.9775
# t = np.pi / 180 * 104.51
t = np.pi / 180 * 110.51
atoms = Atoms('H2O',
positions=[(d, 0, 0),
(d * np.cos(t), d * np.sin(t), 0),
(0, 0, 0)])
# set up deMon calculator
basis = {'all': 'aug-cc-pvdz'}
auxis = {'all': 'GEN-A2*'}
# XAS hch
input_arguments = {'GRID': 'FINE',
'MOMODIFY': [[1,0],
[1,0.5]],
'CHARGE':0,
'XRAY':'XAS'}
calc = demon.Demon(basis=basis,
auxis=auxis,
scftype='UKS TOL=1.0E-6 CDF=1.0E-5',
guess='TB',
xc=['BLYP', 'BASIS'],
input_arguments=input_arguments)
atoms.calc = calc
# energy
print('XAS hch')
print('energy')
energy = atoms.get_potential_energy()
print(energy)
ref = -1815.44708987 #-469.604737006
error = np.sqrt(np.sum((energy - ref)**2))
print('diff from reference:')
print(error)
tol = 1.0e-4
assert(error < tol)
# check xas
results = calc.results
print('xray, first transition, energy')
value =results['xray']['E_trans'][0]
print(value)
ref = 539.410015646
error = np.sqrt(np.sum((value- ref)**2))
print('diff from reference:')
print(error)
tol = 1.0e-4
assert(error < tol)
print('xray, first transition, transition dipole moments')
value = results['xray']['trans_dip'][0]
print(value)
ref = np.array([1.11921906e-02, 1.61393975e-02, 1.70983631e-07])
error = np.sqrt(np.sum((value- ref)**2))
print('diff from reference:')
print(error)
tol = 1.0e-4
assert(error < tol)
# XES
input_arguments = {'GRID': 'FINE',
'CHARGE':0,
'XRAY':'XES ALPHA=1-1'}
calc = demon.Demon(basis=basis,
auxis=auxis,
scftype='UKS TOL=1.0E-6 CDF=1.0E-5',
guess='TB',
xc=['BLYP', 'BASIS'],
input_arguments=input_arguments)
atoms.calc = calc
# energy
print('')
print('XES')
print('energy')
energy = atoms.get_potential_energy()
print(energy)
ref = -2079.6635944
error = np.sqrt(np.sum((energy - ref)**2))
print('diff from reference:')
print(error)
tol = 1.0e-4
assert(error < tol)
# check xes
results = calc.results
print('xray, first transition, energy')
value =results['xray']['E_trans'][0]
print(value)
ref = 486.862715888 #539.410015646
error = np.sqrt(np.sum((value- ref)**2))
print('diff from reference:')
print(error)
tol = 1.0e-4
assert(error < tol)
print('xray, first transition, transition dipole moments')
value = results['xray']['trans_dip'][0]
print(value)
ref = np.array([6.50528073e-03, 9.37895253e-03, 6.99433480e-09])
error = np.sqrt(np.sum((value- ref)**2))
print('diff from reference:')
print(error)
tol = 1.0e-4
assert(error < tol)
# and XPS
input_arguments = {'GRID': 'FINE',
'MOMODIFY': [[1,0],
[1,0.0]],
'CHARGE':0,
'XRAY':'XAS'}
calc = demon.Demon(basis=basis,
auxis=auxis,
scftype='UKS TOL=1.0E-6 CDF=1.0E-5',
guess='TB',
xc=['BLYP', 'BASIS'],
input_arguments=input_arguments)
atoms.calc = calc
# energy
print('')
print('XPS')
print('energy')
energy = atoms.get_potential_energy()
print(energy)
ref = -1536.9295935
error = np.sqrt(np.sum((energy - ref)**2))
print('diff from reference:')
print(error)
tol = 1.0e-4
assert(error < tol)
# First excited state
input_arguments = {'GRID': 'FINE',
'MOMODIFY': [[1,0],
[1,0.0]],
'CHARGE':-1}
calc = demon.Demon(basis=basis,
auxis=auxis,
scftype='UKS TOL=1.0E-6 CDF=1.0E-5',
guess='TB',
xc=['BLYP', 'BASIS'],
input_arguments=input_arguments)
atoms.calc = calc
# energy
print('')
print('EXC')
print('energy')
energy = atoms.get_potential_energy()
print(energy)
ref = -1543.18092135
error = np.sqrt(np.sum((energy - ref)**2))
print('diff from reference:')
print(error)
tol = 1.0e-4
assert(error < tol)
print('tests passed')
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