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
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
|
#! DFT custom functional test
molecule h2o {
0 1
O
H 1 1.0
H 1 1.0 2 104.5
}
set {
print 2
basis sto-3g
dft_spherical_points 302
dft_radial_points 99
reference rks
}
def build_pbe0_superfunctional(name, npoints, deriv, restricted):
# Build a empty superfunctional
sup = core.SuperFunctional.blank()
# No spaces, keep it short and according to convention
sup.set_name('PBE0')
sup.set_description(' PBE0 Hyb-GGA Exchange-Correlation Functional\n')
# Add member functionals
# 100% PBE correlation
sup.add_c_functional(core.LibXCFunctional('XC_GGA_C_PBE', restricted))
# 25% PBE exchange
pbe_x = core.LibXCFunctional('XC_GGA_X_PBE', restricted)
pbe_x.set_alpha(0.75)
sup.add_x_functional(pbe_x)
# Add 25% exact exchange
sup.set_x_alpha(0.25)
return sup
set dft_omega 0.4
set dft_omega 0.5
set dft_omega 0.6
|
