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Added a test to '_proj_group' test suite Added a test comparing two-site density and overlap matrices.
2015-11-18 19:02:21 +01:00
Automatic kpoint scheme
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Gamma
Fixed 'proj_shell' test suite This test suite is based on V d-projectors in SrVO3. The data have been recalculated to obtain the correct format of LOCPROJ. Also, some small but important changes are introduced to the LOCPROJ parser and class ElectronicStructure. Specifically, eigenvalues, Fermi-weights, and Fermi level are now read from LOCPROJ instead of EIGENVAL and DOSCAR. Besides, LOCPROJ now provides the value of NCDIJ instead of NSPIN. Basically, with these changes EIGENVAL and DOSCAR are no longer needed. Although corresponding parseres will remain in 'vaspio.py' they will not be used for standard operations.
2016-03-24 19:25:34 +01:00
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