!-----------------------------------------------------------------------------------------!
! Copyright (c) 2018 Peter Grünberg Institut, Forschungszentrum Jülich, Germany !
! This file is part of Jülich KKR code and available as free software under the conditions!
! of the MIT license as expressed in the LICENSE.md file in more detail. !
!-----------------------------------------------------------------------------------------!
!------------------------------------------------------------------------------------
!> Summary: Writes out LDA+U arrays into formatted file `ldaupot`
!> Author:
!> Writes out LDA+U arrays into formatted file `ldaupot`
!------------------------------------------------------------------------------------
!> @note Jonathan Chico: The routine is using both `natypd` and `natyp` which are
!> actually the same variable, this is a holdover of the `inc.p` and one should
!> remove one of them.
!> @endnote
!------------------------------------------------------------------------------------
module mod_wrldaupot
use :: mod_datatypes, only: dp
private :: dp
contains
!-------------------------------------------------------------------------------
!> Summary: Writes out LDA+U arrays into formatted file `ldaupot`
!> Author:
!> Category: input-output, lda+u, potential, KKRhost
!> Deprecated: False
!> Writes out LDA+U arrays into formatted file `ldaupot`
!-------------------------------------------------------------------------------
!> @note Jonathan Chico: The routine is using both `natypd` and `natyp` which are
!> actually the same variable, this is a holdover of the `inc.p` and one should
!> remove one of them.
!> @endnote
!-------------------------------------------------------------------------------
subroutine wrldaupot(itrunldau,lopt,ueff,jeff,erefldau,natyp,wldau,uldau,phildau, &
irmd,natypd,nspind,mmaxd,irws)
use :: mod_version_info, only: version_print_header
use :: mod_runoptions, only: disable_print_serialnumber
implicit none
! ..
integer, intent(in) :: irmd !! Number of radial mesh points in (0,...,RWS)
integer, intent(in) :: mmaxd
integer, intent(in) :: natyp !! Number of kinds of atoms in unit cell
integer, intent(in) :: natypd !! Number of kinds of atoms in unit cell
integer, intent(in) :: nspind !! KREL+(1-KREL)*(NSPIN+1)
integer, intent(in) :: itrunldau !! iteration index
integer, dimension(natypd), intent(in) :: irws !! R point at WS radius
integer, dimension(natypd), intent(in) :: lopt !! angular momentum QNUM for the atoms on which LDA+U should be applied (-1 to switch it OFF)
real (kind=dp), dimension(natypd), intent(in) :: ueff !! input U parameter for each atom
real (kind=dp), dimension(natypd), intent(in) :: jeff !! input J parameter for each atom
real (kind=dp), dimension(natypd), intent(in) :: erefldau !! the energies of the projector's wave functions (REAL)
real (kind=dp), dimension(mmaxd, mmaxd, nspind, natypd), intent(in) :: wldau !! potential matrix
real (kind=dp), dimension(mmaxd, mmaxd, mmaxd, mmaxd, natypd), intent(in) :: uldau !! calculated Coulomb matrix elements (EREFLDAU)
complex (kind=dp), dimension(irmd, natypd), intent(in) :: phildau
! ..
! .. Locals
integer :: ir, m1, m2, m3, m4, it, is
! ======================================================================
open (67, file='ldaupot_new', form='FORMATTED')
call version_print_header(67, disable_print=disable_print_serialnumber)
write (1337, 100)
write (67, 110) itrunldau, ' ITRUNLDAU'
write (67, 110) natyp, ' NATYP'
write (67, 120) natyp
write (67, 130)(lopt(it), it=1, natyp)
write (67, 140)
do it = 1, natyp
if (lopt(it)+1/=0) write (67, 150) it, ueff(it), jeff(it), erefldau(it)
end do
do it = 1, natyp
if (lopt(it)+1/=0) then
write (67, 110) it, ' WLDAU'
do is = 1, nspind
do m1 = 1, mmaxd
write (67, 160)(wldau(m1,m2,is,it), m2=1, mmaxd)
end do
end do
write (67, 110) it, ' ULDAU'
write (67, 160)((((uldau(m1,m2,m3,m4,it),m4=1,mmaxd),m3=1,mmaxd),m2=1,mmaxd), m1=1, mmaxd)
write (67, 110) it, ' PHILDAU'
write (67, 160)(phildau(ir,it), ir=1, irws(it))
end if
end do
close (67)
100 format (/, 5x, '< WRLDAUPOT > : ', 'Writing out LDA+U potential (file ldaupot_new)', /)
110 format (i6, a)
120 format ('LOPT 1..', i3)
130 format (16i3)
140 format ('IAT', 6x, 'UEFF', 12x, 'JEFF', 12x, 'EREF')
150 format (i3, 3(1x,e15.8))
160 format (5e16.8)
end subroutine wrldaupot
end module mod_wrldaupot
