From 12b9b8d5b66ced3f5869bbc9c3c933b01277baac Mon Sep 17 00:00:00 2001
From: dalcorso <dalcorso@c92efa57-630b-4861-b058-cf58834340f0>
Date: Tue, 29 Apr 2008 13:36:38 +0000
Subject: [PATCH] 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
---
 atomic/atomic_paw.f90 |  1 +
 atomic/import_upf.f90 | 22 +++++++++++++++++++---
 2 files changed, 20 insertions(+), 3 deletions(-)

diff --git a/atomic/atomic_paw.f90 b/atomic/atomic_paw.f90
index a0e8e2c7c..39050be94 100644
--- a/atomic/atomic_paw.f90
+++ b/atomic/atomic_paw.f90
@@ -58,6 +58,7 @@ MODULE atomic_paw
   PUBLIC :: check_multipole
   PUBLIC :: new_paw_hamiltonian
   PUBLIC :: find_bes_qi
+  PUBLIC :: compute_nonlocal_coeff_ion
   !
 CONTAINS
   !
diff --git a/atomic/import_upf.f90 b/atomic/import_upf.f90
index 6e2f4b2a7..d343ac478 100644
--- a/atomic/import_upf.f90
+++ b/atomic/import_upf.f90
@@ -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
-