dft_tools/python/converters/plovasp/test/_proj_group/projortho_normion.out

density matrix: [[[[ 0.53073815  0.00000001 -0.         -0.00000002  0.        ]
   [ 0.00000001  0.53074869  0.          0.00000002 -0.00000001]
   [-0.          0.          0.54606387 -0.         -0.0000001 ]
   [-0.00000002  0.00000002 -0.          0.5308456  -0.        ]
   [ 0.         -0.00000001 -0.0000001  -0.          0.54513241]]

  [[ 0.53004807  0.00000002  0.          0.00000001 -0.        ]
   [ 0.00000002  0.53003083  0.         -0.00000001 -0.        ]
   [ 0.          0.          0.54606372  0.          0.00000009]
   [ 0.00000001 -0.00000001  0.          0.52993693  0.        ]
   [-0.         -0.          0.00000009  0.          0.54513254]]]]
overlap matrix: [[[[ 1. -0. -0. -0. -0.]
   [-0.  1.  0.  0. -0.]
   [-0.  0.  1.  0. -0.]
   [-0.  0.  0.  1.  0.]
   [-0. -0. -0.  0.  1.]]

  [[ 1.  0. -0.  0.  0.]
   [ 0.  1.  0. -0. -0.]
   [-0.  0.  1. -0.  0.]
   [ 0. -0. -0.  1. -0.]
   [ 0. -0.  0. -0.  1.]]]]
Added implementation for NORMION = True The mapping for NORMION = True has been implemented. Also, the orthogonalization loop has been fixed. First of all, orthogonalization should be done separately for each block map 'bl_map'. Second, one has to take into account that the orbital dimensions of the block matrix can vary from block to block. To make that the overlap matrix is non-singular one, thus, has to pass to 'orthogonalize_projector_matrix()' only a view of a submatrix of 'pmat' corresponding to the current block. Two tests to check the simplest cases have been added. 2015-11-19 12:11:55 +01:00			`density matrix: [[[[ 0.53073815 0.00000001 -0. -0.00000002 0. ]`
			`[ 0.00000001 0.53074869 0. 0.00000002 -0.00000001]`
			`[-0. 0. 0.54606387 -0. -0.0000001 ]`
			`[-0.00000002 0.00000002 -0. 0.5308456 -0. ]`
			`[ 0. -0.00000001 -0.0000001 -0. 0.54513241]]`

			`[[ 0.53004807 0.00000002 0. 0.00000001 -0. ]`
			`[ 0.00000002 0.53003083 0. -0.00000001 -0. ]`
			`[ 0. 0. 0.54606372 0. 0.00000009]`
			`[ 0.00000001 -0.00000001 0. 0.52993693 0. ]`
			`[-0. -0. 0.00000009 0. 0.54513254]]]]`
			`overlap matrix: [[[[ 1. -0. -0. -0. -0.]`
			`[-0. 1. 0. 0. -0.]`
			`[-0. 0. 1. 0. -0.]`
			`[-0. 0. 0. 1. 0.]`
			`[-0. -0. -0. 0. 1.]]`

			`[[ 1. 0. -0. 0. 0.]`
			`[ 0. 1. 0. -0. -0.]`
			`[-0. 0. 1. -0. 0.]`
			`[ 0. -0. -0. 1. -0.]`
			`[ 0. -0. 0. -0. 1.]]]]`