[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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