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Bug fix for NC pseudos w GIPAW info, for upf version 2 only. 

Pseudo local potential was written/read wrong. 
Many thanks to Andrea Dal Corso for reporting!


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9675 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
kucukben 2012-11-27 13:57:46 +00:00
parent eaec049228
commit 5927a3f961
2 changed files with 2 additions and 2 deletions
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2
Modules/read_upf_v2.f90
View File

@ -705,7 +705,7 @@ nb_loop: DO nb = 1,upf%nbeta
ALLOCATE ( upf%gipaw_vlocal_ps(upf%mesh) ) ALLOCATE ( upf%gipaw_vlocal_ps(upf%mesh) )
CALL iotk_scan_begin(u, 'PP_GIPAW_VLOCAL') CALL iotk_scan_begin(u, 'PP_GIPAW_VLOCAL')
CALL iotk_scan_dat(u, 'PP_GIPAW_VLOCAL_AE',upf%gipaw_vlocal_ae(:)) CALL iotk_scan_dat(u, 'PP_GIPAW_VLOCAL_AE',upf%gipaw_vlocal_ae(:))
CALL iotk_scan_dat(u, 'PP_GIPAW_VLOCAL_PS',upf%gipaw_vlocal_ae(:)) CALL iotk_scan_dat(u, 'PP_GIPAW_VLOCAL_PS',upf%gipaw_vlocal_ps(:))
CALL iotk_scan_end(u, 'PP_GIPAW_VLOCAL') CALL iotk_scan_end(u, 'PP_GIPAW_VLOCAL')
ENDIF ENDIF

2
Modules/write_upf_v2.f90
View File

@ -637,7 +637,7 @@ CONTAINS
CALL iotk_write_dat(u, 'PP_GIPAW_VLOCAL_AE', & CALL iotk_write_dat(u, 'PP_GIPAW_VLOCAL_AE', &
upf%gipaw_vlocal_ae(:), columns=4) upf%gipaw_vlocal_ae(:), columns=4)
CALL iotk_write_dat(u, 'PP_GIPAW_VLOCAL_PS', & CALL iotk_write_dat(u, 'PP_GIPAW_VLOCAL_PS', &
upf%gipaw_vlocal_ae(:), columns=4) upf%gipaw_vlocal_ps(:), columns=4)
CALL iotk_write_end(u, 'PP_GIPAW_VLOCAL') CALL iotk_write_end(u, 'PP_GIPAW_VLOCAL')
! !
CALL iotk_write_end(u, 'PP_GIPAW') CALL iotk_write_end(u, 'PP_GIPAW')