mirror of https://gitlab.com/QEF/q-e.git
There is a problem with k-point parallelization and hybrid functionals in the
US case. Not a priority, given the curret poor performances of hybrid with USPP: for the time being, I added a check to disable this case git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12190 c92efa57-630b-4861-b058-cf58834340f0
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@ -124,8 +124,6 @@ MODULE exx
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USE gvecw, ONLY : ecutwfc
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USE wvfct, ONLY : npw
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USE gvect, ONLY : ecutrho, ig_l2g
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USE uspp, ONLY : okvan
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USE paw_variables,ONLY : okpaw
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USE control_flags,ONLY : gamma_only
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USE klist, ONLY : qnorm
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USE cell_base, ONLY : at, bg, tpiba2
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@ -72,7 +72,7 @@ SUBROUTINE setup()
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USE bp, ONLY : gdir, lberry, nppstr, lelfield, lorbm, nx_el, nppstr_3d,l3dstring, efield, lcalc_z2
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USE fixed_occ, ONLY : f_inp, tfixed_occ, one_atom_occupations
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USE funct, ONLY : set_dft_from_name
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USE mp_pools, ONLY : kunit
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USE mp_pools, ONLY : kunit, npool
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USE spin_orb, ONLY : lspinorb, domag
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USE noncollin_module, ONLY : noncolin, npol, m_loc, i_cons, &
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angle1, angle2, bfield, ux, nspin_lsda, &
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@ -119,6 +119,8 @@ SUBROUTINE setup()
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IF (okvan) THEN
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IF (ecutfock /= 4*ecutwfc) CALL infomsg &
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('setup','Warning: US/PAW use ecutfock=4*ecutwfc, ecutfock ignored')
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IF (npool > 1) CALL errore &
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('setup','hybrid functionals + US/PAW + pools = not working',1)
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IF ( noncolin ) CALL errore &
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('setup','Noncolinear hybrid XC for USPP not implemented',1)
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END IF
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