dft_tools/python/vasp/test/_proj_shell/densmat.out

density matrix: [[[[ 0.48051804 -0.0005949   0.00000482 -0.00058151 -0.00000012]
   [-0.0005949   0.48106567  0.00000231  0.00070572 -0.00001428]
   [ 0.00000482  0.00000231  0.22376447  0.00000212  0.        ]
   [-0.00058151  0.00070572  0.00000212  0.48455262  0.00001417]
   [-0.00000012 -0.00001428  0.          0.00001417  0.22394773]]]]
overlap matrix: [[[[ 0.88283208 -0.          0.          0.00000001 -0.00000001]
   [-0.          0.8828321  -0.          0.00000001 -0.        ]
   [ 0.         -0.          0.48099651 -0.         -0.00000001]
   [ 0.00000001  0.00000001 -0.          0.8828321  -0.        ]
   [-0.00000001 -0.         -0.00000001 -0.          0.48082539]]]]
Rearranged and fixed some tests First of all, suite '_plotools' is now split into three separate suites '_plotools', '_proj_shell', '_proj_group', following the changes made into the structure of the code. Second, the two tests in 'test_projshells.py' have been fixed to conform to the recent modifications in the code and input files. 2015-11-18 12:38:04 +01:00			`density matrix: [[[[ 0.48051804 -0.0005949 0.00000482 -0.00058151 -0.00000012]`
			`[-0.0005949 0.48106567 0.00000231 0.00070572 -0.00001428]`
			`[ 0.00000482 0.00000231 0.22376447 0.00000212 0. ]`
			`[-0.00058151 0.00070572 0.00000212 0.48455262 0.00001417]`
			`[-0.00000012 -0.00001428 0. 0.00001417 0.22394773]]]]`
			`overlap matrix: [[[[ 0.88283208 -0. 0. 0.00000001 -0.00000001]`
			`[-0. 0.8828321 -0. 0.00000001 -0. ]`
			`[ 0. -0. 0.48099651 -0. -0.00000001]`
			`[ 0.00000001 0.00000001 -0. 0.8828321 -0. ]`
			`[-0.00000001 -0. -0.00000001 -0. 0.48082539]]]]`