!-----------------------------------------------------------------------------------------!
! 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: I/O of the Madelung coefficients
!> Author:
!> For a 2D/3D structures it reads the structure matrices from an unstructured file, and
!> then writes them to a formatted file matrices into a file.
!------------------------------------------------------------------------------------
module mod_madelout
use :: mod_datatypes, only: dp
private :: dp
contains
!-------------------------------------------------------------------------------
!> Summary: Reads and writes the Madelung coefficients for a 2D strutcure
!> Author:
!> Category: input-output, electrostatics, KKRhost
!> Deprecated: False
!> Reads the full Madelung coefficients from an unformatted file, and then writes
!> the necessary ones to a formatted file.
!-------------------------------------------------------------------------------
subroutine madel2out(iprint,naez,lrecamad,lmpotd,nleftoff,nrightoff,nleftall, &
nrightall)
implicit none
integer, intent(in) :: naez !! Number of atoms in unit cell
integer, intent(in) :: iprint !! Printing index controller
integer, intent(in) :: lmpotd !! (lpot+1)**2
integer, intent(in) :: lrecamad !! Record length for unformatted files
integer, intent(in) :: nleftoff !! naez*naez
integer, intent(in) :: nrightoff !! nleftoff + naez*nleft*nlbasis
integer, intent(in) :: nleftall !! nleft*nlbasis
integer, intent(in) :: nrightall !! nright*nrbasis
! .. Local variables
integer :: lfmt, iq1, iq2, lm1, lm2
real (kind=dp), dimension(6,6) :: smat
real (kind=dp), dimension(6,200) :: smat1, smat2
real (kind=dp), dimension(lmpotd,lmpotd) :: avmad
character (len=80) :: fmt
integer :: irec
! OOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOO OUTPUT
write (1337, 100) 'A(1,1)', min(6, naez), 'avmad.dat'
fmt = ' '
lfmt = 0
do iq1 = 1, min(6, naez)
fmt = fmt(1:lfmt) // '------------'
lfmt = lfmt + 12
end do
write (1337, '(4X,A,/,8X," Inside the slab ",/,4X,A)')(fmt(1:lfmt), iq1=1, 2)
open (69, access='direct', recl=lrecamad, file='avmad.unformatted', form='unformatted')
do iq1 = 1, min(6, naez)
do iq2 = 1, min(6, naez)
irec = iq2 + naez*(iq1-1)
read (69, rec=irec) avmad
smat(iq1, iq2) = avmad(1, 1)
end do
do iq2 = 1, min(200, nleftall)
irec = iq2 + nleftall*(iq1-1) + nleftoff
read (69, rec=irec) avmad
smat1(iq1, iq2) = avmad(1, 1)
end do
do iq2 = 1, min(200, nrightall)
irec = iq2 + nrightall*(iq1-1) + nrightoff
read (69, rec=irec) avmad
smat2(iq1, iq2) = avmad(1, 1)
end do
end do
close (69)
do iq1 = 1, min(6, naez)
write (1337, 110)(smat(iq1,iq2), iq2=1, min(6,naez))
end do
write (1337, '(4X,A,/,8X," Slab - left host",/,4X,A)')(fmt(1:lfmt), iq1=1, 2)
do iq2 = 1, min(200, nleftall)
write (1337, 110)(smat1(iq1,iq2), iq1=1, min(6,naez))
end do
write (1337, '(4X,A,/,8X," Slab - right host",/,4X,A)')(fmt(1:lfmt), iq1=1, 2)
do iq2 = 1, min(200, nrightall)
write (1337, 110)(smat2(iq1,iq2), iq1=1, min(6,naez))
end do
write (1337, '(4X,A,/)') fmt(1:lfmt)
! OOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOO OUTPUT
if (iprint<3) return
! OOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOO OUTPUT
open (78, file='avmad.dat', form='formatted')
write (78, 120) 'A(IQ1,IQ2,LM1,LM2) '
open (69, access='direct', recl=lrecamad, file='avmad.unformatted', form='unformatted')
write (78, 150) ' Inside the slab '
do iq1 = 1, naez
do iq2 = 1, naez
write (78, 130) iq1, iq2
irec = iq2 + naez*(iq1-1)
read (69, rec=irec) avmad
do lm1 = 1, lmpotd
do lm2 = 1, lmpotd
if (abs(avmad(lm1,lm2))>1e-10_dp) write (78, 140) lm1, lm2, avmad(lm1, lm2)
end do
end do
write (78, '(33("-"))')
end do
end do
write (78, 150) ' Slab - Left Host '
do iq1 = 1, naez
do iq2 = 1, nleftall
write (78, 130) iq1, iq2
irec = iq2 + nleftall*(iq1-1) + nleftoff
read (69, rec=irec) avmad
do lm1 = 1, lmpotd
do lm2 = 1, lmpotd
if (abs(avmad(lm1,lm2))>1e-10_dp) write (78, 140) lm1, lm2, avmad(lm1, lm2)
end do
end do
write (78, '(33("-"))')
end do
end do
write (78, 150) ' Slab - Right Host '
do iq1 = 1, naez
do iq2 = 1, nrightall
write (78, 130) iq1, iq2
irec = iq2 + nrightall*(iq1-1) + nrightoff
read (69, rec=irec) avmad
do lm1 = 1, lmpotd
do lm2 = 1, lmpotd
if (abs(avmad(lm1,lm2))>1e-10_dp) write (78, 140) lm1, lm2, avmad(lm1, lm2)
end do
end do
write (78, '(33("-"))')
end do
end do
close (69)
close (78)
! OOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOO OUTPUT
100 format (5x, 'Madelung potential coefficients ', a, ' up to NAEZ =', i2, /, 5x, '(full matrix (nonzeros) in file ', a, ' if IPRINT.GT.2)')
110 format (4x, 6(d12.4))
120 format (' Madelung potential coefficients ', a, /)
130 format ('IQ1 =', i3, ' IQ2 =', i3, /, 17('-'), /, 5x, ' LM1 LM2 A(LM1,LM2)')
140 format (5x, 2i5, 1p, d18.10)
150 format (70('*'), /, 10x, a, /, 70('*'))
end subroutine madel2out
!-------------------------------------------------------------------------------
!> Summary: Reads and writes the Madelung coefficients for a 3D strutcure
!> Author:
!> Category: input-output, electrostatics, KKRhost
!> Deprecated: False
!> Reads the full Madelung coefficients from an unformatted file, and then writes
!> the necessary ones to a formatted file.
!-------------------------------------------------------------------------------
subroutine madel3out(iprint, naez, lrecabmad, smat1, smat2, lmpotd)
implicit none
integer, intent(in) :: naez !! Number of atoms in unit cell
integer, intent(in) :: iprint !! Printing index controller
integer, intent(in) :: lmpotd !! (lpot+1)**2
integer, intent(in) :: lrecabmad !! Record length for unformatted files
real (kind=dp), dimension(6,6), intent(in) :: smat1 !! Bulk Madelung coefficients
real (kind=dp), dimension(6,6), intent(in) :: smat2 !! Bulk Madelung coefficients
! .. Local variables
integer :: irec
integer :: lfmt, iq1, iq2, lm1, lm2
character (len=80) :: fmt
real (kind=dp), dimension(lmpotd) :: bvmad
real (kind=dp), dimension(lmpotd,lmpotd) :: avmad
! OOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOO OUTPUT
write (1337, 100) 'A(1,1)', min(6, naez), 'avmad.dat'
fmt = ' '
lfmt = 0
do iq1 = 1, min(6, naez)
fmt = fmt(1:lfmt) // '------------'
lfmt = lfmt + 12
end do
write (1337, '(4X,A)') fmt(1:lfmt)
do iq1 = 1, min(6, naez)
write (1337, 110)(smat1(iq1,iq2), iq2=1, min(6,naez))
end do
write (1337, '(4X,A,/)') fmt(1:lfmt)
write (1337, 100) 'B(1,1)', min(6, naez), 'bvmad.dat'
write (1337, '(4X,A)') fmt(1:lfmt)
do iq1 = 1, min(6, naez)
write (1337, 110)(smat2(iq1,iq2), iq2=1, min(6,naez))
end do
write (1337, '(4X,A,/)') fmt(1:lfmt)
! OOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOO OUTPUT
if (iprint<3) return
! OOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOO OUTPUT
open (78, file='avmad.dat', form='formatted')
open (79, file='bvmad.dat', form='formatted')
write (78, 120) 'A(IQ1,IQ2,LM1,LM2) '
write (79, 120) 'B(IQ1,IQ2,LM)'
open (69, access='direct', recl=lrecabmad, file='abvmad.unformatted', form='unformatted')
do iq1 = 1, naez
do iq2 = 1, naez
write (78, 130) iq1, iq2
write (79, 140) iq1, iq2
irec = iq2 + naez*(iq1-1)
read (69, rec=irec) avmad, bvmad
do lm1 = 1, lmpotd
do lm2 = 1, lmpotd
if (abs(avmad(lm1,lm2))>1e-10_dp) write (78, 150) lm1, lm2, avmad(lm1, lm2)
end do
if (abs(bvmad(lm1))>1e-10_dp) write (79, 160) lm1, bvmad(lm1)
end do
write (78, '(33("-"))')
write (79, '(28("-"))')
end do
end do
close (69)
close (78)
close (79)
! OOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOO OUTPUT
100 format (5x, 'Madelung potential coefficients ', a, ' up to NAEZ =', i2, /, 5x, '(full matrix (nonzeros) in file ', a, ' if IPRINT.GT.2)')
110 format (4x, 6(d12.4))
120 format (' Madelung potential coefficients ', a, /)
130 format ('IQ1 =', i3, ' IQ2 =', i3, /, 17('-'), /, 5x, ' LM1 LM2 A(LM1,LM2)')
140 format ('IQ1 =', i3, ' IQ2 =', i3, /, 17('-'), /, 5x, ' LM B(LM)')
150 format (5x, 2i5, 1p, d18.10)
160 format (5x, i5, 1p, d18.10)
end subroutine madel3out
end module mod_madelout
