scnc
/
quantum-espresso
mirror of https://gitlab.com/QEF/q-e.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity

bug fixed when reading/writing Hubbard_l. Courtesy of Conor Hogan. AF 

git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9913 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
ferretti 2013-01-31 20:06:20 +00:00
parent 3775d278ec
commit ef6117b685
1 changed files with 3 additions and 3 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

6
PP/src/qexml.f90
View File

@ -1058,7 +1058,7 @@ CONTAINS
CALL iotk_write_dat( ounit, "HUBBARD_LMAX", Hubbard_lmax )
!
CALL iotk_write_dat( ounit, "HUBBARD_L", &
Hubbard_l(1:Hubbard_lmax) )
Hubbard_l(1:nsp) )
!
CALL iotk_write_dat( ounit, "HUBBARD_U", Hubbard_U(1:nsp) )
!
@ -2248,7 +2248,7 @@ CONTAINS
CALL iotk_scan_dat( iunit, "HUBBARD_LMAX", Hubbard_lmax_, IERR=ierr )
IF ( ierr/=0 ) RETURN
!
ALLOCATE( Hubbard_l_(1:Hubbard_lmax_) )
ALLOCATE( Hubbard_l_(nsp_) )
ALLOCATE( Hubbard_U_(nsp_) )
ALLOCATE( Hubbard_alpha_(nsp_) )
!
@ -2274,7 +2274,7 @@ CONTAINS
!
IF ( present( nsp ) ) nsp = nsp_
IF ( present( Hubbard_lmax ) ) Hubbard_lmax = Hubbard_lmax_
IF ( present( Hubbard_l ) ) Hubbard_l(1:Hubbard_lmax_) = Hubbard_l_(:)
IF ( present( Hubbard_l ) ) Hubbard_l(1:nsp_) = Hubbard_l_(1:nsp_)
IF ( present( Hubbard_U ) ) Hubbard_U(1:nsp_) = Hubbard_U_(1:nsp_)
IF ( present( Hubbard_alpha ) ) Hubbard_alpha(1:nsp_) = Hubbard_alpha_(1:nsp_)
!