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3 Commits

Author SHA1 Message Date
marsamos 5b9fad2d89 in realus.f90 : added routines from GWW group 
fix clean_pw.f90 and wannier_clean (use_wannier part)
in new_occ.f90 : first_available_band set to INTEGER (else not compiling)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5825 c92efa57-630b-4861-b058-cf58834340f0
 2009-08-06 14:35:21 +00:00
giannozz 3cd50d0257 More cleanup: spelling of Quantum ESPRESSO, CMPLX explicitly cast, f_defs.h 
removed, a few REAL transformed into DBLE. Note that my previos statement
about REAL is overblown: REAl(C) is perfectly safe if C is a double precision
complex number. All changes should be safe.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5793 c92efa57-630b-4861-b058-cf58834340f0
 2009-08-01 17:48:59 +00:00
dalcorso 8d78ac3c1a Introduced a new input variable: one_atom_occupations. If .true. the 
occupations 'from_input', specify the occupations of the initial
atomic wavefunctions.
The bands are occupied according to their projections on the initial atomic
wavefunctions. Used to simulate isolated (possibly nonspherical) atoms.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5778 c92efa57-630b-4861-b058-cf58834340f0
 2009-07-30 15:47:47 +00:00