LCPQ/dft_tools
3
0
Fork 0
mirror of https://github.com/triqs/dft_tools synced 2024-06-25 14:42:20 +02:00
Code Issues Releases Wiki Activity
14f8b1d9e1
dft_tools/test/plovasp/vaspio/EIGENVAL.example

117 lines
3.7 KiB
Plaintext
Raw Normal View History

Restructed test directory The names of the test suites have been prefixed with an underscore to avoid name conflicts with corresponding modules. Also an attempt to make a scan of all tests has been made by creating a 'test_all.py' script that is supposed to discover all test cases and run them. Unfortunately, this does not work as expected because many tests use input files assumed to be found in the current directory, which is not true if the tests are run from a different (parent) directory. This can be fixed by either forcing the change of directory (but it seems that 'unittest' does not have this functionality) or prepending input file names with the current module directory.
2015-08-10 11:32:08 +02:00
1 1 1 1
0.1333597E+02 0.2587511E-09 0.2587511E-09 0.2587511E-09 0.5000000E-15
1.000000000000000E-004
CAR
V
Fixed 'vaspio' tests Added 'rpath.py' module to determine the current directory. Also fixed the test example for EIGENVAL: VASP 5.4 uses a format with Fermi weights output (unlike previous versions).
2015-10-16 11:52:33 +02:00
11 10 9
0.0000000E+00 0.0000000E+00 0.0000000E+00 0.8000000E-02
1 -30.901243 1.000000
2 -30.901242 1.000000
3 -30.901242 1.000000
4 -0.812822 1.000000
5 6.116281 0.307472
6 6.116282 0.000314
7 6.116282 0.000000
8 8.139559 0.000000
9 8.139559 0.000000
0.2000000E+00 0.0000000E+00 0.0000000E+00 0.9600000E-01
1 -31.244548 1.000000
2 -31.006017 1.000000
3 -30.904003 1.000000
4 0.680258 1.000000
5 5.527848 0.997357
6 5.837887 0.407717
7 7.226963 0.000000
8 7.781889 0.000000
9 8.207361 0.000000
0.4000000E+00 0.0000000E+00 0.0000000E+00 0.9600000E-01
1 -31.771778 1.000000
2 -31.171899 1.000000
3 -30.908401 1.000000
4 2.486834 1.000000
5 4.687631 1.003771
6 6.633241 -0.148217
7 8.121131 0.000000
8 8.444990 0.000000
9 9.443636 0.000000
0.2000000E+00 0.2000000E+00 0.0000000E+00 0.1920000E+00
1 -31.593915 1.000000
2 -31.156860 1.000000
3 -30.976267 1.000000
4 2.768444 1.000000
5 4.858815 1.008186
6 5.229541 1.085485
7 7.709737 0.000000
8 8.541449 0.000000
9 9.490980 0.000000
0.4000000E+00 0.2000000E+00 -0.5551115E-16 0.1920000E+00
1 -31.739891 1.000000
2 -31.337400 1.000000
3 -30.997116 1.000000
4 3.394894 1.000000
5 4.629829 1.000179
6 5.695587 0.810394
7 8.098534 0.000000
8 8.743598 0.000000
9 12.244586 0.000000
0.2000000E+00 0.2000000E+00 0.2000000E+00 0.6400000E-01
1 -31.617656 1.000000
2 -31.220150 1.000000
3 -31.220150 1.000000
4 4.450254 1.000000
5 4.450254 1.000000
6 4.634359 1.062133
7 8.491526 0.000000
8 8.491526 0.000000
9 12.973660 0.000000
-0.2000000E+00 0.2000000E+00 0.2000000E+00 0.4800000E-01
1 -31.296977 1.000000
2 -31.117861 1.000000
3 -31.117861 1.000000
4 1.927890 1.000000
5 5.995969 0.879283
6 6.272225 -0.010798
7 6.272226 0.000000
8 7.198547 0.000000
9 8.910235 0.000000
-0.4000000E+00 0.4000000E+00 0.2000000E+00 0.1920000E+00
1 -31.682485 1.000000
2 -31.294549 1.000000
3 -31.142973 1.000000
4 3.381464 1.000000
5 4.651227 1.002211
6 5.929509 0.183505
7 7.231965 0.000000
8 9.259558 0.000000
9 10.660847 0.000000
-0.4000000E+00 -0.4000000E+00 0.2000000E+00 0.6400000E-01
1 -31.585360 1.000000
2 -31.585359 1.000000
3 -31.188820 1.000000
4 3.846295 1.000000
5 3.846295 1.000298
6 5.810197 0.324984
7 8.723375 0.000000
8 8.723376 0.000000
9 15.381038 0.000000
-0.4000000E+00 0.4000000E+00 0.4000000E+00 0.4800000E-01
1 -31.554619 1.000000
2 -31.488158 1.000000
3 -31.488158 1.000000
4 3.090314 1.000000
5 3.105025 1.000861
6 8.500437 -0.068292
7 8.500437 0.000000
8 9.144518 0.000000
9 13.491662 0.000000
Reference in New Issue Copy Permalink