mirror of https://gitlab.com/QEF/q-e.git
Merge branch 'broken' into 'develop'
Broken See merge request QEF/q-e!1147
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commit
2686459fa6
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@ -185,6 +185,7 @@ CONTAINS
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!
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CASE ('ensemble','ensemble-dft','edft')
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!
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CALL errore(' ensemble_initval ','ensemble-dft is broken, sorry!', 1 )
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tens =.true.
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ninner = n_inner_
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etemp = degauss_
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@ -724,7 +724,6 @@ CONTAINS
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CALL xmlr_readtag ('number_of_core_orbitals', upf%gipaw_ncore_orbitals)
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IF ( .NOT. upf%paw_as_gipaw) &
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CALL xmlr_readtag( 'number_of_valence_orbitals', upf%gipaw_wfs_nchannels)
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!print *, 'FIXME! upf%gipaw_ncore_orbitals'
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END IF
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ALLOCATE ( upf%gipaw_core_orbital(upf%mesh,upf%gipaw_ncore_orbitals) )
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ALLOCATE ( upf%gipaw_core_orbital_n(upf%gipaw_ncore_orbitals) )
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@ -781,8 +780,6 @@ CONTAINS
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CALL xmlr_opentag( 'PP_GIPAW_ORBITALS' )
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CALL get_attr( 'number_of_valence_orbitals', &
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upf%gipaw_wfs_nchannels )
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ELSE
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!print *, 'FIXME! upf%gipaw_wfs_nchannel'
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END IF
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ALLOCATE ( upf%gipaw_wfs_el(upf%gipaw_wfs_nchannels) )
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ALLOCATE ( upf%gipaw_wfs_ll(upf%gipaw_wfs_nchannels) )
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