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Committer:
Sergio Illera Developer
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Date:
2017-09-28 11:07:33 UTC
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Revision ID:
sergio.illera@cin2.es-20170928110733-sffe9uuzcm2lrk3x
rhooda.F: deleted some comments.
dhscf.F: bug in the dynamat calling for nspin=2. The dRho density (rho-rhoatm) was not well defined for nspin=2. Now, it enters to dynamat.F as sum of spins and difference. It looks ok!!
delrhok.f: found an inconsistency in the definition of rhoper which makes a bug for nspi==2. Rhoper has dimensions of RHOPER(MAXNH,NSPIN,3)
linresscf.f: blank lines...
At this point...LDA AND NSPIN==2 WORKS FOR BN TEST!!!!!!!!!!!!!!!!!!!!!!
*******************LIBXC**************************************
NSPIN==2 (spin Polarized fdf-option and PBE XC-potential)
ggaxc.f: changed the coefficient calculation needed for the PBE term.
cellxc.F90: PBE calculation term in the Vaux potential.
There are slight differences between the unpolarized and polarized case but looks OK!!!
tested for BN and Si unit cells