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Unneeded PAW initialization for non-PAW atoms could lead to crashes 

git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10803 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
giannozz 2014-03-15 14:46:02 +00:00
parent c7603a34f9
commit 2c33624a94
2 changed files with 8 additions and 7 deletions
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2
Modules/read_upf_v2.f90
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@ -170,7 +170,7 @@ SUBROUTINE read_upf_v2(u, upf, grid, ierr) !
CALL iotk_scan_attr(attr, 'total_psenergy', upf%etotps, default=0._dp)
CALL iotk_scan_attr(attr, 'wfc_cutoff', upf%ecutwfc, default=0._dp)
CALL iotk_scan_attr(attr, 'rho_cutoff', upf%ecutrho, default=0._dp)
CALL iotk_scan_attr(attr, 'l_max', upf%lmax)
CALL iotk_scan_attr(attr, 'l_max', upf%lmax, default=0)
CALL iotk_scan_attr(attr, 'l_max_rho', upf%lmax_rho, default=2*upf%lmax)
CALL iotk_scan_attr(attr, 'l_local', upf%lloc, default=0)
CALL iotk_scan_attr(attr, 'mesh_size', upf%mesh)

13
PW/src/paw_init.f90
View File

@ -286,10 +286,11 @@ SUBROUTINE PAW_init_onecenter()
!
types : &
DO nt = 1,ntyp
! only allocate radial grid integrator for atomic species
! that are actually present on this parallel node:
DO ia = ia_s, ia_e
IF (ityp(ia) == nt ) THEN
IF(.not.upf(nt)%tpawp) CYCLE types
! only allocate radial grid integrator for atomic species
! that are actually present on this parallel node:
DO ia = ia_s, ia_e
IF (ityp(ia) == nt ) THEN
IF (upf(nt)%lmax_rho == 0) THEN
! no need for more than one direction, when it is spherical!
lmax_safe = 0
@ -316,8 +317,8 @@ SUBROUTINE PAW_init_onecenter()
max_nx = MAX( max_nx, rad(nt)%nx )
!
CYCLE types
ENDIF
ENDDO
ENDIF
ENDDO
ENDDO types
IF (noncolin.and.domag) ALLOCATE(vs_rad(max_mesh,max_nx,nat))