1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
|
! Copyright (C) 2011 J. K. Dewhurst, S. Sharma and E. K. U. Gross.
! This file is distributed under the terms of the GNU General Public License.
! See the file COPYING for license details.
!BOP
! !ROUTINE: mtdmin
! !INTERFACE:
pure subroutine mtdmin(is,js,dmin)
! !USES:
use modmain
! !INPUT/OUTPUT PARAMETERS:
! is, js : species numbers (out,integer)
! dmin : minimum distance between muffin-tin surfaces (out,real)
! !DESCRIPTION:
! Finds the atomic species pair for which the distance between the muffin-tin
! surfaces is a minimum. This distance may be negative if the muffin-tins
! overlap.
!
! !REVISION HISTORY:
! Created October 2011 (JKD)
!EOP
!BOC
implicit none
! arguments
integer, intent(out) :: is,js
real(8), intent(out) :: dmin
! local variables
integer i1,i2,i3,ks,ka,ls,la
real(8) d2,d2m,r,r2,rm,dr,drm
real(8) v1,v2,v3,w1,w2,w3
is=1
js=1
drm=1.d8
do i1=-1,1; do i2=-1,1; do i3=-1,1
v1=i1*avec(1,1)+i2*avec(1,2)+i3*avec(1,3)
v2=i1*avec(2,1)+i2*avec(2,2)+i3*avec(2,3)
v3=i1*avec(3,1)+i2*avec(3,2)+i3*avec(3,3)
do ks=1,nspecies
do ka=1,natoms(ks)
w1=v1+atposc(1,ka,ks)
w2=v2+atposc(2,ka,ks)
w3=v3+atposc(3,ka,ks)
do ls=1,nspecies
r=rmt(ks)+rmt(ls)
r2=r**2
do la=1,natoms(ls)
if ((i1 /= 0).or.(i2 /= 0).or.(i3 /= 0).or. &
(ks /= ls).or.(ka /= la)) then
d2=(w1-atposc(1,la,ls))**2 &
+(w2-atposc(2,la,ls))**2 &
+(w3-atposc(3,la,ls))**2
dr=d2-r2
if (dr < drm-epslat) then
is=ks
js=ls
rm=r
d2m=d2
drm=dr
end if
end if
end do
end do
end do
end do
end do; end do; end do
dmin=sqrt(d2m)-rm
end subroutine
!EOC
|
