mirror of https://gitlab.com/QEF/q-e.git
187 lines
5.3 KiB
Fortran
187 lines
5.3 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 localdos (ldos, ldoss, dos_ef)
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!-----------------------------------------------------------------------
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!
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! This routine compute the local and total density of state at Ef
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!
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! Note: this routine use psic as auxiliary variable. it should alread
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! be defined
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!
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! NB: this routine works only with gamma
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!
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#include "machine.h"
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use pwcom
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USE wavefunctions_module, ONLY: evc, psic
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use becmod
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use parameters, only : DP
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use phcom
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USE io_files, ONLY: iunigk
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implicit none
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complex(kind=DP) :: ldos (nrxx, nspin), ldoss (nrxxs, nspin)
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! output: the local density of states at
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! output: the local density of states at
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! without augmentation
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real(kind=DP) :: dos_ef
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! output: the density of states at Ef
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!
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! local variables for Ultrasoft PP's
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!
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integer :: ikb, jkb, ijkb0, ih, jh, na, ijh, nt
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! counter on beta functions
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! counter on beta functions
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! auxiliary variable for ijkb0
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! counter on solid beta functions
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! counter on solid beta functions
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! counter on atoms
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! counter on composite beta functions
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! counter on atomic types
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real(kind=DP), allocatable :: becsum1 (:,:,:)
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! the becsum1 terms
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!
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! local variables
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!
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real(kind=DP) :: weight, w1, wdelta, w0gauss
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! kpoint wheight
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! weight
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! delta function weight
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! delta function
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real(kind=DP) :: check
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integer :: ik, is, ig, ibnd, j
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! kpoint index
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! counter on spin polarizations
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! g vector index
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! band index
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! fft index
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integer :: ios
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! status flag for i/o
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!
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! initialize ldos and dos_ef
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!
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call start_clock ('localdos')
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allocate (becsum1( (nhm * (nhm + 1)) / 2, nat, nspin))
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call setv ( (nhm * (nhm + 1) ) / 2 * nat * nspin, 0.d0, becsum1, 1)
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call setv (2 * nrxx * nspin, 0.d0, ldos, 1)
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call setv (2 * nrxxs * nspin, 0.d0, ldoss, 1)
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dos_ef = 0.d0
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!
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! loop over kpoints
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!
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if (nksq.gt.1) rewind (unit = iunigk)
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do ik = 1, nksq
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if (lsda) current_spin = isk (ik)
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if (nksq.gt.1) then
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read (iunigk, err = 100, iostat = ios) npw, igk
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100 call errore ('solve_linter', 'reading igk', abs (ios) )
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endif
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weight = wk (ik)
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!
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! unperturbed wfs in reciprocal space read from unit iuwfc
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!
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if (nksq.gt.1) call davcio (evc, lrwfc, iuwfc, ik, - 1)
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call init_us_2 (npw, igk, xk (1, ik), vkb)
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call ccalbec (nkb, npwx, npw, nbnd, becp, vkb, evc)
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do ibnd = 1, nbnd_occ (ik)
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wdelta = w0gauss ( (ef-et(ibnd,ik)) / degauss, ngauss) / degauss
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!
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! unperturbed wf from reciprocal to real space
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!
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call setv (2 * nrxxs, 0.d0, psic, 1)
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do ig = 1, npw
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psic (nls (igk (ig) ) ) = evc (ig, ibnd)
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enddo
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call cft3s (psic, nr1s, nr2s, nr3s, nrx1s, nrx2s, nrx3s, + 1)
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w1 = weight * wdelta / omega
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do j = 1, nrxxs
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ldoss (j, current_spin) = ldoss (j, current_spin) + &
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w1 * (DREAL ( psic (j) ) **2 + DIMAG (psic (j) ) **2)
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enddo
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!
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! If we have a US pseudopotential we compute here the sumbec term
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!
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w1 = weight * wdelta
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ijkb0 = 0
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do nt = 1, ntyp
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if (tvanp (nt) ) then
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do na = 1, nat
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if (ityp (na) .eq.nt) then
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ijh = 1
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do ih = 1, nh (nt)
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ikb = ijkb0 + ih
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becsum1 (ijh, na, current_spin) = &
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becsum1 (ijh, na, current_spin) + w1 * &
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DREAL (conjg(becp(ikb,ibnd))*becp(ikb,ibnd) )
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ijh = ijh + 1
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do jh = ih + 1, nh (nt)
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jkb = ijkb0 + jh
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becsum1 (ijh, na, current_spin) = &
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becsum1 (ijh, na, current_spin) + w1 * 2.d0 * &
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DREAL(conjg(becp(ikb,ibnd))*becp(jkb,ibnd) )
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ijh = ijh + 1
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enddo
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enddo
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ijkb0 = ijkb0 + nh (nt)
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endif
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enddo
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else
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do na = 1, nat
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if (ityp (na) .eq.nt) ijkb0 = ijkb0 + nh (nt)
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enddo
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endif
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enddo
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dos_ef = dos_ef + weight * wdelta
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enddo
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enddo
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if (doublegrid) then
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do is = 1, nspin
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call cinterpolate (ldos (1, is), ldoss (1, is), 1)
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enddo
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else
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call ZCOPY (nrxx * nspin, ldoss, 1, ldos, 1)
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endif
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call addusldos (ldos, becsum1)
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#ifdef __PARA
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!
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! Collects partial sums on k-points from all pools
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!
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call poolreduce (2 * nrxxs * nspin, ldoss)
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call poolreduce (2 * nrxx * nspin, ldos)
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call poolreduce (1, dos_ef)
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#endif
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!check
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! check =0.d0
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! do is=1,nspin
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! call cft3(ldos(1,is),nr1,nr2,nr3,nrx1,nrx2,nrx3,-1)
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! check = check + omega*DREAL(ldos(nl(1),is))
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! call cft3(ldos(1,is),nr1,nr2,nr3,nrx1,nrx2,nrx3,+1)
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! end do
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! WRITE( stdout,*) ' check ', check, dos_ef
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!check
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!
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deallocate(becsum1)
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call stop_clock ('localdos')
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return
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end subroutine localdos
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