mirror of https://gitlab.com/QEF/q-e.git
63 lines
2.2 KiB
Fortran
63 lines
2.2 KiB
Fortran
!
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! Copyright (C) 2001 PWSCF 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 ns_adj
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!-----------------------------------------------------------------------
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! This routine tries to suggest to the code the right atomic orbital to
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! localize the charge on.
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!
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USE kinds, ONLY : DP
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USE ions_base, ONLY : nat, ntyp => nsp, ityp
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USE ldaU, ONLY : Hubbard_lmax, Hubbard_l, Hubbard_U, starting_ns
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USE scf, ONLY : rho
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USE lsda_mod, ONLY : nspin
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USE io_global, ONLY : stdout
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implicit none
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!
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integer, parameter:: ldim=7
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integer :: na,nt,is,m1,m2,majs,mins,adjs,mol(ldim),nel,i,j,l,index(ldim)
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real(DP) :: totoc, delta,lambda(ldim)
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complex(DP) :: vet(ldim,ldim), f(ldim,ldim), temp
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logical :: adjust
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if (ALL(starting_ns == -1.d0)) return
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write (stdout,*) "Modify starting ns matrices according to input values "
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if (2*Hubbard_lmax+1>ldim) call errore('ns_adj',' ldim too small',ldim)
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do na = 1,nat
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nt = ityp(na)
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if (Hubbard_U(nt).ne.0.d0) then
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do is=1,nspin
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do m1 = 1, 2 * Hubbard_l(nt) + 1
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do m2 = 1, 2 * Hubbard_l(nt) + 1
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f(m1,m2) = rho%ns(m1,m2,is,na)
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end do
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end do
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call cdiagh(2*Hubbard_l(nt)+1, f, ldim, lambda, vet)
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do i = 1, 2 * Hubbard_l(nt) + 1
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if (starting_ns(i,is,nt) >= 0.d0) lambda(i) = starting_ns(i,is,nt)
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end do
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do m1 = 1,2 * Hubbard_l(nt) + 1
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do m2 = m1, 2 * Hubbard_l(nt) + 1
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temp = 0.d0
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do i = 1,2 * Hubbard_l(nt) + 1
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temp = temp + CONJG(vet(m1,i))*lambda(i)*vet(m2,i)
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end do
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rho%ns(m1,m2,is,na) = DBLE(temp)
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rho%ns(m2,m1,is,na) = rho%ns(m1,m2,is,na)
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end do
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end do
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end do
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end if
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end do ! on na
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CALL write_ns
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return
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end subroutine ns_adj
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