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Merge branch 'broken' into 'develop' 

Broken

See merge request QEF/q-e!1147
This commit is contained in:
giannozz 2020-10-12 19:55:28 +00:00
parent 02bca9cee6 096feece44
commit 2686459fa6
2 changed files with 1 additions and 3 deletions
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1
CPV/src/ensemble_dft.f90
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@ -185,6 +185,7 @@ CONTAINS
!
CASE ('ensemble','ensemble-dft','edft')
!
CALL errore(' ensemble_initval ','ensemble-dft is broken, sorry!', 1 )
tens =.true.
ninner = n_inner_
etemp = degauss_

3
upflib/read_upf_new.f90
View File

@ -724,7 +724,6 @@ CONTAINS
CALL xmlr_readtag ('number_of_core_orbitals', upf%gipaw_ncore_orbitals)
IF ( .NOT. upf%paw_as_gipaw) &
CALL xmlr_readtag( 'number_of_valence_orbitals', upf%gipaw_wfs_nchannels)
!print *, 'FIXME! upf%gipaw_ncore_orbitals'
END IF
ALLOCATE ( upf%gipaw_core_orbital(upf%mesh,upf%gipaw_ncore_orbitals) )
ALLOCATE ( upf%gipaw_core_orbital_n(upf%gipaw_ncore_orbitals) )
@ -781,8 +780,6 @@ CONTAINS
CALL xmlr_opentag( 'PP_GIPAW_ORBITALS' )
CALL get_attr( 'number_of_valence_orbitals', &
upf%gipaw_wfs_nchannels )
ELSE
!print *, 'FIXME! upf%gipaw_wfs_nchannel'
END IF
ALLOCATE ( upf%gipaw_wfs_el(upf%gipaw_wfs_nchannels) )
ALLOCATE ( upf%gipaw_wfs_ll(upf%gipaw_wfs_nchannels) )