forked from jparkhill/RealtimePySCF
-
Notifications
You must be signed in to change notification settings - Fork 0
/
Copy pathtest3.py
125 lines (120 loc) · 2.43 KB
/
test3.py
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
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
import numpy as np
from tdscf.tdscf import tdscf
import sys, re
import pyscf
import pyscf.dft
from pyscf import gto
np.set_printoptions(linewidth=220, suppress = True,precision = 7)
def TestTDHF():
"""
Tests Basic Propagation Functionality. TDHF
"""
prm = '''
Model TDHF
Method MMUT
dt 0.02
MaxIter 5000
ExDir 1.0
EyDir 1.0
EzDir 1.0
FieldAmplitude 0.01
FieldFreq 0.9202
ApplyImpulse 1
ApplyCw 0
StatusEvery 2000
'''
geom = """
H 0. 0. 0.
H 0. 0. 0.9
H 2.0 0. 0
H 2.0 0.9 0
"""
output = re.sub("py","dat",sys.argv[0])
mol = gto.Mole()
mol.atom = geom
mol.basis = 'sto-3g'
mol.build()
the_scf = pyscf.dft.RKS(mol)
the_scf.xc='HF'
print "Inital SCF finished. E=", the_scf.kernel()
aprop = tdscf(the_scf,prm,output)
return
def TestTDDFT():
"""
Tests Basic Propagation Functionality. TDDFT
"""
prm = '''
Model TDDFT
Method MMUT
dt 0.02
MaxIter 5000
ExDir 1.0
EyDir 1.0
EzDir 1.0
FieldAmplitude 0.01
FieldFreq 0.9202
ApplyImpulse 1
ApplyCw 0
StatusEvery 2000
'''
geom = """
H 0. 0. 0.
H 0. 0. 0.9
H 2.0 0. 0
H 2.0 0.9 0
"""
output = re.sub("py","dat",sys.argv[0])
mol = gto.Mole()
mol.atom = geom
mol.basis = 'sto-3g'
mol.build()
the_scf = pyscf.dft.RKS(mol)
the_scf.xc='PBE'
print "Inital SCF finished. E=", the_scf.kernel()
aprop = tdscf(the_scf,prm,output)
return
def TestProfileTDDFT():
"""
Tests Basic Propagation Functionality. TDDFT
"""
import cProfile, pstats, StringIO
pr = cProfile.Profile()
prm = '''
Model TDDFT
Method MMUT
dt 0.02
MaxIter 5000
ExDir 1.0
EyDir 1.0
EzDir 1.0
FieldAmplitude 0.01
FieldFreq 0.9202
ApplyImpulse 1
ApplyCw 0
StatusEvery 2000
'''
geom = """
H 0. 0. 0.
H 0. 0. 0.9
H 2.0 0. 0
H 2.0 0.9 0
"""
output = re.sub("py","dat",sys.argv[0])
mol = gto.Mole()
mol.atom = geom
mol.basis = 'sto-3g'
mol.build()
the_scf = pyscf.dft.RKS(mol)
the_scf.xc='PBE'
print "Inital SCF finished. E=", the_scf.kernel()
pr.enable()
aprop = tdscf(the_scf,prm,output)
pr.disable()
s = StringIO.StringIO()
sortby = 'cumulative'
ps = pstats.Stats(pr, stream=s).sort_stats(sortby)
ps.print_stats()
return
#TestProfileTDDFT()
#TestTDDFT()
TestTDHF()