!-----------------------------------------------------------------------------------------!
! 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: Generates a number of real space vectors to construct the clusters representing the local surrounding of the atoms
!> Author:
!> Generates a number of real space vectors to construct the clusters representing
!> the local surrounding of the atoms
!------------------------------------------------------------------------------------
module mod_rrgen
use :: mod_datatypes, only: dp
private :: dp
contains
!-------------------------------------------------------------------------------
!> Summary: Generates a number of real space vectors to construct the clusters representing the local surrounding of the atoms
!> Author:
!> Category: geometry, input-output, KKRhost
!> Deprecated: False
!> Generates a number of real space vectors to construct the clusters representing
!> the local surrounding of the atoms
!-------------------------------------------------------------------------------
subroutine rrgen(bv1, lsurf, rr, nrd)
use :: mod_vmul
use :: mod_vadd
use :: mod_veq
use :: mod_scalpr
use :: mod_dsort
implicit none
! ..
! .. Scalar arguments ..
logical, intent(in) :: lsurf
integer, intent(inout) :: nrd
! ..
! .. Array arguments ..
real (kind=dp), intent(in) :: bv1(3, 3)
real (kind=dp), intent(out) :: rr(3, 0:nrd)
! ..
! .. Local scalars ..
real (kind=dp) :: epsshl, r, r1, r2, r3, rmax, rr2, rs
integer :: i, j, k, n1, n2, n3, pos, iprint
integer :: nr
! ..
! .. Local arrays
real (kind=dp) :: rabs(nrd), rr1(3, nrd), v(3), vx(3), vy(3), vz(3), vx0(3), vy0(3), vz0(3)
integer :: ind(nrd)
! ..
! .. Data Statements ..
data epsshl/1.0e-5_dp/
! ..................................................................
write (1337, '(5X,A,/)') '< RRGEN > : generation of real space mesh RR(NR)'
iprint = 0
call scalpr(bv1(1,1), bv1(1,1), r1)
call scalpr(bv1(1,2), bv1(1,2), r2)
call scalpr(bv1(1,3), bv1(1,3), r3)
rmax = 5.e0_dp
r1 = sqrt(r1)
r2 = sqrt(r2)
r3 = sqrt(r3)
r = 1.5e0_dp*rmax + sqrt(r1*r1+r2*r2+r3*r3) + epsshl
rs = r*r
n1 = nint(r/r1)
n2 = nint(r/r2)
if (.not. lsurf) n3 = nint(r/r3)
n1 = min(12, n1)
n2 = min(12, n2)
if (.not. lsurf) n3 = min(12, n3)
n1 = max(2, n1)
n2 = max(2, n2)
if (.not. lsurf) n3 = max(2, n3)
if (lsurf) n3 = 0
write (1337, 100) r
write (1337, 110) rs
if (lsurf) then
write (1337, 120) n1, n2
else
write (1337, 130) n1, n2, n3
end if
nr = 0
rr(1, 0) = 0.0e0_dp
rr(2, 0) = 0.0e0_dp
rr(3, 0) = 0.0e0_dp
call vmul(bv1(1,1), real(-n1-1,kind=dp), vx0(1))
call vmul(bv1(1,2), real(-n2-1,kind=dp), vy0(1))
call vmul(bv1(1,3), real(-n3-1,kind=dp), vz0(1))
call veq(vx0, vx)
! **********************************************************************
do i = -n1, n1
call vadd(vx, bv1(1,1), vx)
call veq(vy0, vy)
! ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
do j = -n2, n2
call vadd(vy, bv1(1,2), vy)
call veq(vz0, vz)
! ----------------------------------------------------------------------
do k = -n3, n3
call vadd(vz, bv1(1,3), vz)
call vadd(vx, vy, v)
call vadd(v, vz, v)
call scalpr(v, v, rr2)
if (((rr2<=rs) .or. (abs(i)+abs(j)+abs(k)<=6)) .and. (rr2>epsshl)) then
nr = nr + 1
if (nr>nrd) then
write (6, *) 'Dimension ERROR. Please, change the ', 'parameter NRD in inc.p to ', nr, nrd
stop
end if
rr1(1, nr) = v(1)
rr1(2, nr) = v(2)
rr1(3, nr) = v(3)
rabs(nr) = sqrt(rr2)
end if
end do
! ----------------------------------------------------------------------
end do
! ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
end do
! store changed nr dimension
nrd = nr
! **********************************************************************
write (1337, 140) nr + 1
! TTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTT
if (iprint>0) then
write (1337, 150)
write (1337, 170) 0, 0.0_dp, 0.0_dp, 0.0_dp, 0.0_dp
end if
! TTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTT
call dsort(rabs, ind, nr, pos)
do i = 1, nr
pos = ind(i)
rr(1, i) = rr1(1, pos)
rr(2, i) = rr1(2, pos)
rr(3, i) = rr1(3, pos)
! TTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTT
if (iprint>0) write (1337, 170) i, rr(1, i), rr(2, i), rr(3, i), rabs(pos)
! TTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTT
end do
! TTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTT
if (iprint>0) write (1337, 160)
! TTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTT
100 format (10x, 'Radius R : ', f15.6, ' (ALAT units)')
110 format (10x, ' R**2 : ', f15.6, ' (ALAT**2 units)')
120 format (10x, 'mesh divisions : ', 5x, 2i5)
130 format (10x, 'mesh divisions : ', 3i5)
140 format (10x, 'vectors created : ', i15)
150 format (/, 10x, 60('+'), /, 18x, 'generated real-space mesh-points (ALAT units)', /, 10x, 60('+'), /, 13x, 'index x y z distance ', /, 10x, &
60('-'))
160 format (10x, 60('+'))
170 format (10x, i6, 3f12.3, f15.4)
end subroutine rrgen
end module mod_rrgen
