Commit | Date | |
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[r26624]
by
bugman
Created functions in the relax library for calculating the inter-vector angle for complex vectors. This is in the lib.geometry.vectors module. The function vector_angle_complex_conjugate() has been |
2014-11-19 15:20:53 | Tree |
[r26623]
by
bugman
Expanded the unit test of the alignment tensor {A-2, A-1, A0, A1, A2} parameters to cover all values. |
2014-11-19 15:03:39 | Tree |
[r26622]
by
bugman
Added the irreducible tensor notation of {A-2, A-1, A0, A1, A2} to the alignment tensor object. This follows from the definition of Sass et al, J. Am. Chem. Soc. 1999, 121, 2047-2055, The equations of (2) were converted using Gaussian elimination to obtain a reduced row echelon form, To check that the implementation is correct, a unit test has been created to compare the calculated |
2014-11-19 15:01:53 | Tree |
[r26621]
by
bugman
Updated the script and log file for demonstrating differences between alignment tensor basis sets. This now handles the changes to the basis_set arguments used in the align_tensor.matrix_angles and |
2014-11-18 17:05:29 | Tree |
[r26620]
by
bugman
Expansion of the align_tensor.matrix_angles user function. The new basis set 'unitary 9D' has been introduced. This creates vectors as {Sxx, Sxy, Sxz, Syx, In addition, the user function documentation and printouts have been improved. And the backend code |
2014-11-18 16:50:23 | Tree |
[r26619]
by
bugman
Expanded the N_state_model.test_5_state_xz system test. This now covers the new 'unitary 9D' basis set for the align_tensor.svd user function and the new |
2014-11-18 16:23:53 | Tree |
[r26618]
by
bugman
Conversion of the basis_set argument for the align_tensor.svd user function. The argument is now a string that accepts the values of 'unitary 9D', 'unitary 5D', and 'geometric |
2014-11-18 16:22:02 | Tree |
2014-11-18 14:30:36 | Tree | |
[r26616]
by
bugman
Added a check for the values of the basis_set argument. This is to the align_tensor.matrix_angles user function backend. |
2014-11-18 14:14:45 | Tree |
[r26615]
by
bugman
Conversion of the basis_set argument for the align_tensor.matrix_angles user function. The argument is now a string that accepts the values of 'matrix', 'unitary 5D', and 'geometric 5D' |
2014-11-18 14:12:41 | Tree |