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Bug fix: after the recent commits the atomic code was unable to make the 

test of a paw pseudopotential.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4849 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
dalcorso 2008-04-29 13:36:38 +00:00
parent 7bc948e695
commit 12b9b8d5b6
2 changed files with 20 additions and 3 deletions
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1
atomic/atomic_paw.f90
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@ -58,6 +58,7 @@ MODULE atomic_paw
PUBLIC :: check_multipole
PUBLIC :: new_paw_hamiltonian
PUBLIC :: find_bes_qi
PUBLIC :: compute_nonlocal_coeff_ion
!
CONTAINS
!

22
atomic/import_upf.f90
View File

@ -174,12 +174,15 @@ subroutine import_upf
which_augfun = upf%paw%augshape
rmatch_augfun = upf%paw%raug
call allocate_pseudo_paw( pawsetup, grid%mesh, nbeta, lmax )
CALL nullify_radial_grid( pawsetup%grid )
call allocate_radial_grid(pawsetup%grid,grid%mesh)
call set_pawsetup( pawsetup, upf )
endif
CALL deallocate_pseudo_upf( upf )
CALL deallocate_radial_grid( rgrid )
end subroutine import_upf
SUBROUTINE set_pawsetup(pawset_, upf_)
@ -187,9 +190,13 @@ USE kinds, ONLY : DP
USE constants, ONLY : fpi
USE paw_type, ONLY : paw_t
USE pseudo_types, ONLY: pseudo_upf
USE ld1_parameters, ONLY: nwfsx
USE radial_grids, ONLY : radial_grid_copy
USE atomic_paw, ONLY : compute_nonlocal_coeff_ion
IMPLICIT NONE
TYPE(paw_t), INTENT(INOUT) :: pawset_
TYPE(pseudo_upf), INTENT(IN) :: upf_
REAL(DP), ALLOCATABLE :: ddd_(:,:)
INTEGER :: mesh, nbeta,ih,jh,ijh
nbeta=upf_%nbeta
@ -223,7 +230,7 @@ INTEGER :: mesh, nbeta,ih,jh,ijh
pawset_%pscharge(1:mesh) = upf_%rho_at(1:mesh)
pawset_%aeloc(1:mesh) = upf_%paw%ae_vloc(1:mesh)
pawset_%psloc(1:mesh) = upf_%vloc(1:mesh)
!pawset_%kdiff(1:nbeta,1:nbeta) = upf_%paw%kdiff(1:nbeta,1:nbeta)
pawset_%kdiff(1:nbeta,1:nbeta) = 0.0_DP
pawset_%dion (1:nbeta,1:nbeta) = upf_%dion(1:nbeta,1:nbeta)
pawset_%symbol=upf_%psd
pawset_%zval=upf_%zp
@ -233,7 +240,16 @@ INTEGER :: mesh, nbeta,ih,jh,ijh
pawset_%irc=upf_%kkbeta
pawset_%lmax=upf_%lmax
pawset_%rmatch_augfun=upf_%paw%raug
pawset_%grid= upf_%grid
CALL radial_grid_copy(upf_%grid, pawset_%grid)
!
! The kinetic energy must be recalculated
!
ALLOCATE(ddd_(nwfsx,nwfsx))
CALL compute_nonlocal_coeff_ion(ddd_, pawset_)
pawset_%kdiff(1:nbeta,1:nbeta) = upf_%dion(1:nbeta,1:nbeta)- &
ddd_(1:nbeta,1:nbeta)
DEALLOCATE(ddd_)
END SUBROUTINE set_pawsetup