[Pw_forum] allow na>99 in write_ns.f90

balducci at univ.trieste.it balducci at univ.trieste.it
Thu Feb 18 18:33:27 CET 2010


dear developers,

in write_ns.f90 (latest official release 4.1.2) there are 2 lines that fail to
print when na>99. The following allows na values up to 9999:

diff -c PW/write_ns.f90.ORIG PW/write_ns.f90
*** PW/write_ns.f90.ORIG	Thu Feb 18 17:08:51 2010
--- PW/write_ns.f90	Thu Feb 18 17:08:51 2010
***************
*** 49,55 ****
             end do
          end do
          if (nspin.eq.1) nsuma = 2.d0 * nsuma
!         WRITE( stdout,'(a,1x,i2,2x,a,f11.7)') 'atom', na, ' Tr[ns(na)]= ', nsuma
          nsum = nsum + nsuma
          do is = 1, nspin
             do m1 = 1, ldim
--- 49,55 ----
             end do
          end do
          if (nspin.eq.1) nsuma = 2.d0 * nsuma
!         WRITE( stdout,'(a,1x,i4,2x,a,f11.7)') 'atom', na, ' Tr[ns(na)]= ', nsuma
          nsum = nsum + nsuma
          do is = 1, nspin
             do m1 = 1, ldim
***************
*** 58,64 ****
                enddo
             enddo
             call cdiagh(ldim, f, ldmx, lambda, vet)
!            WRITE( stdout,'(a,1x,i2,2x,a,1x,i2)') 'atom', na, 'spin', is
             WRITE( stdout,'(a,7f10.7)') 'eigenvalues: ',(lambda(m1),m1=1,ldim)
             WRITE( stdout,*) 'eigenvectors'
             do m2 = 1, ldim
--- 58,64 ----
                enddo
             enddo
             call cdiagh(ldim, f, ldmx, lambda, vet)
!            WRITE( stdout,'(a,1x,i4,2x,a,1x,i2)') 'atom', na, 'spin', is
             WRITE( stdout,'(a,7f10.7)') 'eigenvalues: ',(lambda(m1),m1=1,ldim)
             WRITE( stdout,*) 'eigenvectors'
             do m2 = 1, ldim



thanks for your valuable work!
ciao
gabriele

-- 
Gabriele Balducci - Dipartimento di Scienze Chimiche - Via L. Giorgieri 1
I-34127 TRIESTE tel: I-040-5583957 fax: I-040-5583903 e-mail: balducci at units.it
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