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
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189
|
import unittest
from p4vasp.SystemPM import *
from tempfile import mkstemp
from os import remove, close
class TestSystemPM(unittest.TestCase):
def setUp(self):
self.paths=[]
def tearDown(self):
for p in self.paths:
remove(p)
def turnOffMessages(self):
from p4vasp.message import MessageDriver
self.messageDriverBackup=msg()
setMessageDriver(MessageDriver(printing=False))
def turnOnMessages(self):
setMessageDriver(self.messageDriverBackup)
def makeVasprun(self,content):
f,path=mkstemp(prefix="vasprun",suffix=".xml")
self.paths.append(path)
close(f)
f=open(path,"w+")
f.write('<?xml version="1.0" encoding="ISO-8859-1"?>\n')
f.write('<modeling>\n')
f.write(content)
f.write('\n</modeling>\n')
f.close()
return path
def makeXMLSystemPM(self,content):
path=self.makeVasprun(content)
s=XMLSystemPM(path)
return s
def testOpen(self):
s=self.makeXMLSystemPM("")
self.assertEquals(None,s.STRUCTURE)
def testDielectric(self):
s=self.makeXMLSystemPM("""
<dielectricfunction>
<imag>
<array>
<dimension dim="1">gridpoints</dimension>
<field>energy</field>
<field>xx</field>
<field>yy</field>
<field>zz</field>
<field>xy</field>
<field>yz</field>
<field>zx</field>
<set> <r> 10 20 30 40 50 60 70</r><r> 11 21 31 41 51 61 71</r></set>
</array>
</imag>
<real>
<array>
<dimension dim="1">gridpoints</dimension>
<field>energy</field>
<field>xx</field>
<field>yy</field>
<field>zz</field>
<field>xy</field>
<field>yz</field>
<field>zx</field>
<set> <r> 12 22 32 42 52 62 72</r><r> 13 23 33 43 53 63 73</r></set>
</array>
</real>
</dielectricfunction>""")
self.assertIsNotNone(s.DIELECTRIC)
self.assertEquals(s.DIELECTRIC[0][0],[10,20,30,40,50,60,70],"Imaginary part, first row should match")
self.assertEquals(s.DIELECTRIC[0][1],[11,21,31,41,51,61,71],"Imaginary part, second row should match")
self.assertEquals(s.DIELECTRIC[1][0],[12,22,32,42,52,62,72],"Real part, first row should match")
self.assertEquals(s.DIELECTRIC[1][1],[13,23,33,43,53,63,73],"Real part, second row should match")
def testDielectricFunctions(self):
s=self.makeXMLSystemPM("""
<dielectricfunction comment="DF 1">
<imag>
<array>
<dimension dim="1">gridpoints</dimension>
<field>energy</field>
<field>xx</field>
<field>yy</field>
<field>zz</field>
<field>xy</field>
<field>yz</field>
<field>zx</field>
<set> <r> 10 20 30 40 50 60 70</r><r> 11 21 31 41 51 61 71</r></set>
</array>
</imag>
<real>
<array>
<dimension dim="1">gridpoints</dimension>
<field>energy</field>
<field>xx</field>
<field>yy</field>
<field>zz</field>
<field>xy</field>
<field>yz</field>
<field>zx</field>
<set> <r> 12 22 32 42 52 62 72</r><r> 13 23 33 43 53 63 73</r></set>
</array>
</real>
</dielectricfunction>
<dielectricfunction comment="DF 2">
<imag>
<array>
<dimension dim="1">gridpoints</dimension>
<field>energy</field>
<field>xx</field>
<field>yy</field>
<field>zz</field>
<field>xy</field>
<field>yz</field>
<field>zx</field>
<set> <r> 14 24 34 44 54 64 74</r><r> 15 25 35 45 55 65 75</r></set>
</array>
</imag>
<real>
<array>
<dimension dim="1">gridpoints</dimension>
<field>energy</field>
<field>xx</field>
<field>yy</field>
<field>zz</field>
<field>xy</field>
<field>yz</field>
<field>zx</field>
<set> <r> 16 26 36 46 56 66 76</r><r> 17 27 37 47 57 67 77</r></set>
</array>
</real>
</dielectricfunction>
""")
self.assertIsNotNone(s.DIELECTRIC_FUNCTIONS)
self.assertEquals(s.DIELECTRIC_FUNCTIONS[0][0][0],[10,20,30,40,50,60,70],"Imaginary part, first row should match")
self.assertEquals(s.DIELECTRIC_FUNCTIONS[0][0][1],[11,21,31,41,51,61,71],"Imaginary part, second row should match")
self.assertEquals(s.DIELECTRIC_FUNCTIONS[0][1][0],[12,22,32,42,52,62,72],"Real part, first row should match")
self.assertEquals(s.DIELECTRIC_FUNCTIONS[0][1][1],[13,23,33,43,53,63,73],"Real part, second row should match")
self.assertEquals(s.DIELECTRIC_FUNCTIONS[1][0][0],[14,24,34,44,54,64,74],"Imaginary part, first row should match")
self.assertEquals(s.DIELECTRIC_FUNCTIONS[1][0][1],[15,25,35,45,55,65,75],"Imaginary part, second row should match")
self.assertEquals(s.DIELECTRIC_FUNCTIONS[1][1][0],[16,26,36,46,56,66,76],"Real part, first row should match")
self.assertEquals(s.DIELECTRIC_FUNCTIONS[1][1][1],[17,27,37,47,57,67,77],"Real part, second row should match")
self.assertEquals(s.DIELECTRIC_FUNCTIONS_COMMENTS,["DF 1","DF 2"])
def testProjectedEigenvaluesEnergies(self):
self.turnOffMessages()
s=self.makeXMLSystemPM("""
<projected>
<eigenvalues>
<array>
<dimension dim="1">band</dimension>
<dimension dim="2">kpoint</dimension>
<dimension dim="3">spin</dimension>
<field>eigene</field>
<field>occ</field>
<set>
<set comment="spin 1">
<set comment="kpoint 1">
<r> -1.2 1.0000 </r>
<r> -1.1 1.0000 </r>
<r> -1.0 0.0000 </r>
</set>
</set>
</set>
</array>
</eigenvalues>
</projected>
""")
self.assertIsNotNone(s.PROJECTED_EIGENVALUES_ENERGIES)
self.assertEquals(len(s.PROJECTED_EIGENVALUES_ENERGIES),1,"Spin dimensionshould match")
self.assertEquals(len(s.PROJECTED_EIGENVALUES_ENERGIES[0]),1,"K-point dimensionshould match")
self.assertEquals(len(s.PROJECTED_EIGENVALUES_ENERGIES[0][0]),3,"Number of bands should match")
self.assertEquals(s.PROJECTED_EIGENVALUES_ENERGIES[0][0][0][0],-1.2,"First energy should match")
self.assertEquals(s.PROJECTED_EIGENVALUES_ENERGIES[0][0][0][1],1.0,"First occupancy should match")
self.assertEquals(s.PROJECTED_EIGENVALUES_ENERGIES[0][0][1][0],-1.1,"2nd energy should match")
self.assertEquals(s.PROJECTED_EIGENVALUES_ENERGIES[0][0][1][1],1.0,"2nd occupancy should match")
self.assertEquals(s.PROJECTED_EIGENVALUES_ENERGIES[0][0][2][0],-1.0,"3rd energy should match")
self.assertEquals(s.PROJECTED_EIGENVALUES_ENERGIES[0][0][2][1],0.0,"3rd occupancy should match")
self.turnOnMessages()
def testEmptySystemPMStructure(self):
self.turnOffMessages()
s = XMLSystemPM()
self.assertIsNotNone(s.INITIAL_STRUCTURE)
self.turnOnMessages()
if __name__ == '__main__':
unittest.main()
|
