lp:~albertog/siesta/trunk-wfs
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- 763. By Alberto Garcia
-
Merge 4.1 changes to enable non-collinear wfs output and analysis
(work in progress)
- 758. By Alberto Garcia
-
Merge 4.1:1065: handling of pseudopotentials, fixes
* The maximum l for KB projectors is now automatically set to the
highest l in the pseudopotential file. The program will use Vlocal to
construct the PAOs if there are not enough l-channels of appropriate
semilocal pseudopotentials.* The reading of the PS.KB-projectors block has been made more robust,
actually allowing missing reference-energy lines. 'nkbmx' has been
increased to 6 in 'atmparams' (= 3 x 2(lj))(+ Fix for remaining problem in assignment of n-quantum number to
polarization orbitals. Removal of dead code.)(+ Fix for duplicate symbols in Util/Gen-basis)
- 755. By Alberto Garcia
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Fix logic in spin options module
Routine m_spin::spin_init did not handle correctly conflicting
instructions between deprecated keywords (SpinOrbit, SpinPolarized,
NonCollinearSpin) and the new 'Spin <option>' input method.Now a warning is printed and the 'Spin <option>' method takes proper
precedence.(Thanks to Peter Christian Schmitz for the bug report)
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