pshell_config/x04sa-es3
0
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

Script execution

Browse Source
This commit is contained in:
gac-x04sa
2018-08-23 15:49:42 +02:00
parent 118e2ea43a
commit 49ab41cd53
1 changed files with 0 additions and 18 deletions
Download Patch File Download Diff File Expand all files Collapse all files
script/test/TestFourcvCompact.py
-18
View File
@@ -24,28 +24,10 @@ ub.listub()
# Create a new ub calculation and set lattice parameters
ub.newub('test')
"""
ub.setlat('cubic', 11.058, 5.8361, 5.114, 90, 90, 90)
en = 1.5498
#en=8
#ub.c2th([0, 0, 4], en)
ub.addref([0, 0, 4], [16.2785, 0.0, 32.5568, 0.0], en)
#ub.c2th([2, 0, 12], en)
ub.addref([2, 0, 12], [71.8285, 37.3082, 138.7440, 0.0], en)
#ub.c2th([1, -4, 10], en)
ub.addref([1, -4, 10], [27.7185, 17.6408 , 128.4220, 0.0], en)
ub.ub()
#ub.setub([[1.22862 ,0.00000,0.00000], [-0.00000,1.07663,0.00000], [-0.00000,-0.00000,0.56820]])
"""
ub.setlat('cubic', 5.114, 5.8361, 11.058, 90, 90, 90)
en = 1.5498
#en=8
#ub.c2th([0, 0, 4], en)
ub.addref([0, 0, 4], [16.2785, 0.0, 32.5568, 0.0], en)