mirror of https://gitlab.com/QEF/q-e.git
48 lines
1.3 KiB
Fortran
48 lines
1.3 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 remove_atomic_rho
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!-----------------------------------------------------------------------
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#include "f_defs.h"
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USE io_global, ONLY: stdout
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USE io_files, ONLY: output_drho
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USE kinds, ONLY: DP
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USE gvect, ONLY: nrxx
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USE lsda_mod, ONLY: nspin
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USE scf, ONLY: rho
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USE io_rho_xml, ONLY : write_rho
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implicit none
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integer :: ir
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! do-loop variable on FFT grid
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real(DP), allocatable :: work (:,:)
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! workspace, is the difference between the charge density
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! and the superposition of atomic charges
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allocate ( work( nrxx, 1 ) )
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work = 0.d0
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!
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IF ( nspin > 1 ) CALL errore &
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( 'remove_atomic_rho', 'spin polarization not allowed in drho', 1 )
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WRITE( stdout, '(/5x,"remove atomic charge density from scf rho")')
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!
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! subtract the old atomic charge density
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!
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call atomic_rho (work, nspin)
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!
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work = rho - work
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!
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call write_rho ( work, 1, output_drho )
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!
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deallocate(work)
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return
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end subroutine remove_atomic_rho
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