dft_tools/test/plovasp/proj_group/projortho_normion.out

density matrix: [[[[ 0.52749193 -0.00000008  0.00000001 -0.00000001 -0.        ]
   [-0.00000008  0.52749483  0.00000001 -0.00000002 -0.00000001]
   [ 0.00000001  0.00000001  0.54605781 -0.         -0.00000005]
   [-0.00000001 -0.00000002 -0.          0.52754354 -0.00000001]
   [-0.         -0.00000001 -0.00000005 -0.00000001  0.54512648]]

  [[ 0.53329644 -0.00000001  0.00000001  0.00000001  0.        ]
   [-0.00000001  0.53328545  0.         -0.00000009 -0.00000001]
   [ 0.00000001  0.          0.54606967 -0.          0.00000005]
   [ 0.00000001 -0.00000009 -0.          0.53323625 -0.        ]
   [ 0.         -0.00000001  0.00000005 -0.          0.54513838]]]]
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.]]]]
Fixed tests to pass with new LOCPROJ 2015-11-30 20:18:17 +01:00			`density matrix: [[[[ 0.52749193 -0.00000008 0.00000001 -0.00000001 -0. ]`
			`[-0.00000008 0.52749483 0.00000001 -0.00000002 -0.00000001]`
			`[ 0.00000001 0.00000001 0.54605781 -0. -0.00000005]`
			`[-0.00000001 -0.00000002 -0. 0.52754354 -0.00000001]`
			`[-0. -0.00000001 -0.00000005 -0.00000001 0.54512648]]`
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
Fixed tests to pass with new LOCPROJ 2015-11-30 20:18:17 +01:00			`[[ 0.53329644 -0.00000001 0.00000001 0.00000001 0. ]`
			`[-0.00000001 0.53328545 0. -0.00000009 -0.00000001]`
			`[ 0.00000001 0. 0.54606967 -0. 0.00000005]`
			`[ 0.00000001 -0.00000009 -0. 0.53323625 -0. ]`
			`[ 0. -0.00000001 0.00000005 -0. 0.54513838]]]]`
			`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.]]`
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
Fixed tests to pass with new LOCPROJ 2015-11-30 20:18:17 +01:00			`[[ 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.]]]]`