dft_tools/test/plovasp/proj_group/projortho_normion.out

density matrix: [[[[ 0.56016062  0.01202778 -0.00006002  0.00164142 -0.0000189 ]
   [ 0.01202778  0.5465868   0.0000203  -0.00199428 -0.00001706]
   [-0.00006002  0.0000203   0.54446136  0.00006678 -0.00003108]
   [ 0.00164142 -0.00199428  0.00006678  0.48839256  0.00013617]
   [-0.0000189  -0.00001706 -0.00003108  0.00013617  0.54338373]]

  [[ 0.56260435  0.00750293 -0.00005427  0.00661288 -0.00001657]
   [ 0.00750293  0.53541612  0.0000371  -0.01036245 -0.00004262]
   [-0.00005427  0.0000371   0.54445834  0.0000739  -0.00000814]
   [ 0.00661288 -0.01036245  0.0000739   0.49707557  0.00013642]
   [-0.00001657 -0.00004262 -0.00000814  0.00013642  0.54337993]]]]
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 test case 'two_site' and added example 'two_site' The test case 'two_site' can now be remade using the example 'two_site'. 2016-03-24 21:37:20 +01:00			`density matrix: [[[[ 0.56016062 0.01202778 -0.00006002 0.00164142 -0.0000189 ]`
			`[ 0.01202778 0.5465868 0.0000203 -0.00199428 -0.00001706]`
			`[-0.00006002 0.0000203 0.54446136 0.00006678 -0.00003108]`
			`[ 0.00164142 -0.00199428 0.00006678 0.48839256 0.00013617]`
			`[-0.0000189 -0.00001706 -0.00003108 0.00013617 0.54338373]]`
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 test case 'two_site' and added example 'two_site' The test case 'two_site' can now be remade using the example 'two_site'. 2016-03-24 21:37:20 +01:00			`[[ 0.56260435 0.00750293 -0.00005427 0.00661288 -0.00001657]`
			`[ 0.00750293 0.53541612 0.0000371 -0.01036245 -0.00004262]`
			`[-0.00005427 0.0000371 0.54445834 0.0000739 -0.00000814]`
			`[ 0.00661288 -0.01036245 0.0000739 0.49707557 0.00013642]`
			`[-0.00001657 -0.00004262 -0.00000814 0.00013642 0.54337993]]]]`
			`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 test case 'two_site' and added example 'two_site' The test case 'two_site' can now be remade using the example 'two_site'. 2016-03-24 21:37:20 +01:00			`[[ 1. -0. -0. -0. -0.]`
			`[-0. 1. 0. 0. 0.]`
			`[-0. 0. 1. -0. 0.]`
			`[-0. 0. -0. 1. -0.]`
Fixed tests to pass with new LOCPROJ 2015-11-30 20:18:17 +01:00			`[-0. 0. 0. -0. 1.]]]]`