From 3b55e4d268f2b5691273ac87e6497933a8582bee Mon Sep 17 00:00:00 2001 From: giannozz Date: Sun, 1 Feb 2009 14:27:53 +0000 Subject: [PATCH] Uninitialized variables related to 1/r pseudopotentials git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5363 c92efa57-630b-4861-b058-cf58834340f0 --- atomic/export_upf.f90 | 1 + atomic/import_upf.f90 | 7 +++---- atomic/ld1_readin.f90 | 3 ++- 3 files changed, 6 insertions(+), 5 deletions(-) diff --git a/atomic/export_upf.f90 b/atomic/export_upf.f90 index 2d2a597b3..239eca885 100644 --- a/atomic/export_upf.f90 +++ b/atomic/export_upf.f90 @@ -63,6 +63,7 @@ SUBROUTINE export_upf(iunps) if(write_coulomb) upf%typ='1/r' upf%tpawp = lpaw + upf%tcoulombp = write_coulomb upf%has_gipaw = lgipaw_reconstruction upf%etotps = etots upf%has_so = (rel == 2) diff --git a/atomic/import_upf.f90 b/atomic/import_upf.f90 index d343ac478..635b2e834 100644 --- a/atomic/import_upf.f90 +++ b/atomic/import_upf.f90 @@ -6,7 +6,7 @@ ! or http://www.gnu.org/copyleft/gpl.txt . ! !--------------------------------------------------------------------- -subroutine import_upf +subroutine import_upf ( ) !--------------------------------------------------------------------- ! ! read "is"-th pseudopotential in the Unified Pseudopotential Format @@ -17,8 +17,8 @@ subroutine import_upf ! use constants, only : fpi use kinds, only : dp - use radial_grids, only : ndmx, radial_grid_type, allocate_radial_grid, nullify_radial_grid, & - deallocate_radial_grid + use radial_grids, only : ndmx, radial_grid_type, allocate_radial_grid, & + nullify_radial_grid, deallocate_radial_grid use ld1inc, only : file_pseudo, zval, nlcc, pseudotype, etots, lmax, lsave_wfc,& zed, nbeta, betas, lls, jjs, ikk, els, rcut, rcutus, & lloc, vpsloc, grid, nwfs, bmat, qq, qvan, qvanl, rhoc, & @@ -48,7 +48,6 @@ subroutine import_upf open(unit=iunps,file=file_pseudo,status='old',form='formatted', & err=100, iostat=ios) 100 call errore('import_upf','open error on file '//file_pseudo,ios) - call read_upf(upf, rgrid, ierr, unit=iunps) ! if (ierr .ne. 0) & diff --git a/atomic/ld1_readin.f90 b/atomic/ld1_readin.f90 index ca2550ff4..9507a5dba 100644 --- a/atomic/ld1_readin.f90 +++ b/atomic/ld1_readin.f90 @@ -200,6 +200,7 @@ subroutine ld1_readin author='anonymous' vdw = .false. + write_coulomb = .false. lsave_wfc = .false. lgipaw_reconstruction = .false. relpert = .false. @@ -566,7 +567,7 @@ subroutine ld1_readin ! ! UPF format ! - call import_upf + call import_upf ( ) call check_mesh(grid) ! else if ( matches('.rrkj3', file_pseudo) .or. &