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fixed gipaw export issue

This commit is contained in:
FCMeng 2021-05-25 23:59:37 -04:00
parent 8a084a4e96
commit e045a22965
1 changed files with 14 additions and 0 deletions
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14
atomic/src/export_upf.f90
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@ -357,6 +357,20 @@ SUBROUTINE export_upf(filename, unit_loc)
upf%gipaw_wfs_nchannels = nwfts
nw = upf%gipaw_wfs_nchannels
IF (allocated(upf%gipaw_core_orbital_n)) DEALLOCATE(upf%gipaw_core_orbital_n)
IF (allocated(upf%gipaw_core_orbital_l)) DEALLOCATE(upf%gipaw_core_orbital_l)
IF (allocated(upf%gipaw_core_orbital_el)) DEALLOCATE(upf%gipaw_core_orbital_el)
IF (allocated(upf%gipaw_core_orbital)) DEALLOCATE(upf%gipaw_core_orbital)
IF (allocated(upf%gipaw_wfs_el)) DEALLOCATE(upf%gipaw_wfs_el)
IF (allocated(upf%gipaw_wfs_ll)) DEALLOCATE(upf%gipaw_wfs_ll)
IF (allocated(upf%gipaw_wfs_ll)) DEALLOCATE(upf%gipaw_wfs_ll)
IF (allocated(upf%gipaw_wfs_rcut)) DEALLOCATE(upf%gipaw_wfs_rcut)
IF (allocated(upf%gipaw_wfs_rcutus)) DEALLOCATE(upf%gipaw_wfs_rcutus)
IF (allocated(upf%gipaw_wfs_ae)) DEALLOCATE(upf%gipaw_wfs_ae)
IF (allocated(upf%gipaw_wfs_ps)) DEALLOCATE(upf%gipaw_wfs_ps)
IF (allocated(upf%gipaw_vlocal_ae)) DEALLOCATE(upf%gipaw_vlocal_ae)
IF (allocated(upf%gipaw_vlocal_ps)) DEALLOCATE(upf%gipaw_vlocal_ps)
ALLOCATE ( &
upf%gipaw_core_orbital_n(co), &
upf%gipaw_core_orbital_l(co), &