mirror of https://gitlab.com/QEF/q-e.git
79 lines
2.6 KiB
Fortran
79 lines
2.6 KiB
Fortran
!
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! Copyright (C) 2001-2007 Quantum ESPRESSO group
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! This file is distributed under the terms of the
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! GNU General Public License. See the file `License'
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! in the root directory of the present distribution,
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! or http://www.gnu.org/copyleft/gpl.txt .
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!
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!-----------------------------------------------------------------------
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subroutine write_ns
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!-----------------------------------------------------------------------
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!
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USE kinds, ONLY : DP
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USE constants, ONLY : rytoev
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USE ions_base, ONLY : nat, ntyp => nsp, ityp
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USE lsda_mod, ONLY : nspin
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USE io_global, ONLY : stdout
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USE scf, ONLY : rho
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USE ldaU, ONLY : Hubbard_lmax, Hubbard_l, Hubbard_U, Hubbard_alpha
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!
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implicit none
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!
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integer :: is, na, nt, m1, m2, ldim
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! counter on spin component
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! counters on atoms and their type
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! counters on d components
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integer, parameter :: ldmx = 7
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complex(DP) :: f (ldmx, ldmx), vet (ldmx, ldmx)
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real(DP) :: lambda (ldmx), nsum, nsuma
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WRITE( stdout,*) 'enter write_ns'
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if ( 2 * Hubbard_lmax + 1 > ldmx ) &
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call errore ('write_ns', 'ldmx is too small', 1)
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WRITE( stdout,'(6(a,i2,a,f8.4,6x))') &
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('U(',nt,') =', Hubbard_U(nt) * rytoev, nt=1,ntyp)
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WRITE( stdout,'(6(a,i2,a,f8.4,6x))') &
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('alpha(',nt,') =', Hubbard_alpha(nt) * rytoev, nt=1,ntyp)
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nsum = 0.d0
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do na = 1, nat
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nt = ityp (na)
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if (Hubbard_U(nt) /= 0.d0 .or. Hubbard_alpha(nt) /= 0.d0) then
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ldim = 2 * Hubbard_l(nt) + 1
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nsuma = 0.d0
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do is = 1, nspin
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do m1 = 1, ldim
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nsuma = nsuma + rho%ns (m1, m1, is, na)
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end do
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end do
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if (nspin.eq.1) nsuma = 2.d0 * nsuma
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WRITE( stdout,'("atom ",i4,3x,"Tr[ns(na)]= ",f11.7)') na, nsuma
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nsum = nsum + nsuma
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do is = 1, nspin
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do m1 = 1, ldim
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do m2 = 1, ldim
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f (m1, m2) = rho%ns (m1, m2, is, na)
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enddo
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enddo
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call cdiagh(ldim, f, ldmx, lambda, vet)
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WRITE( stdout,'("atom ",i4,3x,"spin ",i2)') na, is
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WRITE( stdout,'(a,7f10.7)') 'eigenvalues: ',(lambda(m1),m1=1,ldim)
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WRITE( stdout,*) 'eigenvectors'
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do m2 = 1, ldim
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WRITE( stdout,'(i2,2x,7(f10.7,1x))') m2,( DBLE(vet(m1,m2)),m1=1,ldim)
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end do
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WRITE( stdout,*) 'occupations'
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do m1 = 1, ldim
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WRITE( stdout,'(7(f6.3,1x))') (rho%ns(m1,m2,is,na),m2=1,ldim)
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end do
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enddo
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endif
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enddo
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WRITE( stdout, '(a,1x,f11.7)') 'nsum =', nsum
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WRITE( stdout,*) 'exit write_ns'
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return
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end subroutine write_ns
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