!-----------------------------------------------------------------------------------------!
! 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: Reads in LDA+U arrays from formatted file `ldaupot`
!> Author:
!> Reads in LDA+U arrays from formatted file `ldaupot`
!------------------------------------------------------------------------------------
module mod_readldaupot
use :: mod_datatypes, only: dp
private :: dp
contains
!-------------------------------------------------------------------------------
!> Summary: Reads in LDA+U arrays from formatted file `ldaupot`
!> Author:
!> Category: lda+u, input-output, KKRhost
!> Deprecated: False
!> A More detailed explanation with the math, concepts, etc necessary to understand the routine
!-------------------------------------------------------------------------------
subroutine readldaupot(itrunldau,lopt,ueff,jeff,erefldau,natyp,wldau,uldau, &
phildau,irws,ntldau,itldau,irmd,natypd,nspind,mmaxd)
use :: mod_version_info
implicit none
! ..
integer :: irmd, mmaxd, natypd, nspind, irws(natypd)
! ..
! .. Arguments ..
integer :: itrunldau, natyp, ntldau
integer :: lopt(natypd), itldau(natypd)
real (kind=dp) :: ueff(natypd), jeff(natypd), erefldau(natypd)
real (kind=dp) :: wldau(mmaxd, mmaxd, nspind, natypd)
real (kind=dp) :: uldau(mmaxd, mmaxd, mmaxd, mmaxd, natypd)
! ..OUBLE PRECISION, allocatable :: ULDAU(:,:,:,:,:)
complex (kind=dp) :: phildau(irmd, natypd)
! ..
! .. Locals
integer :: ios, ir, m1, m2, m3, m4, it, i1, i2, is
integer :: irunldau, ntloc
integer :: loptldau(natypd)
real (kind=dp) :: ueff0, jeff0, eref0
! ======================================================================
open (67, file='ldaupot', form='FORMATTED', status='OLD', iostat=ios)
call version_check_header(67)
if (ios>0) then
write (6, 110) 'Could not find LDA+U file'
itrunldau = 0
return
end if
! ======================================================================
! -> READ IN : itrunldau, natyp
read (67, *, err=100) irunldau
read (67, *, err=100) ntloc
if (ntloc/=natyp) then
close (67)
write (6, 120) 'Inconsistent NATYP value in LDA+U file'
itrunldau = 0
return
end if
read (67, *, err=100)
! ======================================================================
! -> READ IN : lopt(1..natyp) - set NT = no. of atoms lda+u treated
read (67, *, err=100)(loptldau(i2), i2=1, natyp)
do i2 = 1, natyp
if (loptldau(i2)/=lopt(i2)) then
close (67)
write (6, 120) 'Inconsistent LOPT values in LDA+U file'
itrunldau = 0
return
end if
end do
! ======================================================================
! -> READ IN : ueff,jeff,erefldau for the NTLDAU atoms
read (67, *, err=100)
do it = 1, ntldau
read (67, *, err=100) i2, ueff0, jeff0, eref0
i1 = 0
do ir = 1, ntldau
if (i2==itldau(ir)) i1 = 1
end do
if (i1==0) then
close (67)
write (6, 120) 'Inconsistent UEFF/JEFF/EREF values in LDA+U file'
itrunldau = 0
return
end if
ueff0 = abs(ueff0-ueff(i2))
jeff0 = abs(jeff0-jeff(i2))
eref0 = abs(eref0-erefldau(i2))
if ((ueff0>1e-8_dp) .or. (ueff0>1e-8_dp) .or. (eref0>1e-8_dp)) then
close (67)
write (6, 120) 'Inconsistent UEFF/JEFF/EREF values in LDA+U file'
itrunldau = 0
return
end if
end do
! ======================================================================
! -> READ IN : wldau,uldau for the NTLDAU atoms
do it = 1, ntldau
read (67, *, err=100) i2
i1 = 0
do ir = 1, ntldau
if (i2==itldau(ir)) i1 = 1
end do
if (i1==0) then
close (67)
write (6, 110) 'Inconsistent WLDAU/ULDAU in LDA+U file'
itrunldau = 0
return
end if
! ---------------------------------------------------------------- WLDAU
do is = 1, nspind
do m1 = 1, mmaxd
read (67, *, iostat=ios)(wldau(m1,m2,is,i2), m2=1, mmaxd)
if (ios/=0) then
write (6, 110) 'Corrupted WLDAU array in LDA+U file'
close (67)
itrunldau = 0
return
end if
end do
end do
! ---------------------------------------------------------------- ULDAU
read (67, *, err=100)
read (67, *, iostat=ios)((((uldau(m1,m2,m3,m4,i2),m4=1,mmaxd),m3=1,mmaxd),m2=1,mmaxd), m1=1, mmaxd)
if (ios/=0) then
write (6, 110) 'Corrupted ULDAU array in LDA+U file'
close (67)
itrunldau = 0
return
end if
! DO M1 = 1,MMAXD
! DO M2 = 1,MMAXD
! DO M3 = 1,MMAXD
! READ(67,*,IOSTAT=IOS)
! & (ULDAU(M1,M2,M3,M4,I2),M4=1,MMAXD)
! IF ( IOS.NE.0 ) THEN
! WRITE(6,99001)
! & 'Corrupted ULDAU array in LDA+U file'
! CLOSE(67)
! ITRUNLDAU = 0
! RETURN
! END IF
! END DO
! END DO
! END DO
! ----------------------------------------------------------------------
! END DO
! ======================================================================
! -> READ IN : phildau
! DO IT = 1,NTLDAU
read (67, *, err=100) i2
i1 = 0
do ir = 1, ntldau
if (i2==itldau(ir)) i1 = 1
end do
if (i1==0) then
close (67)
write (6, 110) 'Inconsistent PHILDAU values in LDA+U file'
itrunldau = 0
return
end if
read (67, '(5E16.8)', iostat=ios)(phildau(i1,i2), i1=1, irws(i2))
if (ios/=0) then
write (6, 110) 'Corrupted PHILDAU array in LDA+U file '
close (67)
itrunldau = 0
return
end if
end do
! ======================================================================
if (irunldau==0) write (6, 120) 'ITRUNLDAU=0 found in the (otherwise consistent) LDA+U file'
itrunldau = irunldau
close (67)
return
100 write (6, 110) 'Problems reading in LDA+U file'
itrunldau = 0
close (67)
110 format (9x, 'WARNING: ', a, /, 18x, 'LDA+U potentials set to zero, iteration reinitialised')
120 format (9x, 'WARNING: ', a, /, 18x, 'input-card data will be used, iteration reinitialised')
end subroutine readldaupot
end module mod_readldaupot
