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io.f
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subroutine readinput(emin,nl,nsteps,temp,pfact,do_sites,do_ens,
& ntraj,nsys,iseed,ixd,iyd,izd,per_x,per_y,per_z,ixyz,ipvacs,
& do_tm,tm_int,do_stop,stopt,add_vacs,add_ints,avac_int,
& aint_int,num_avac,num_aint,iprecomb,iplink,loopl,r_nucl,
& r_init,r_capt,prnt_loss,loop_atoms,v_capt,healed_recomb,
& print_threshold)
c----------------------------------------------------
c read input file
c----------------------------------------------------
real*8 temp,pfact
logical emin,do_sites,do_ens,per_x,per_y,per_z,ixyz,ipvacs,do_tm
logical do_stop,add_vacs,add_ints,iprecomb,iplink,loopl
logical prnt_loss,prnt_recom,loop_atoms,healed_recomb
character Line*120
real*8 tm_int,stopt,avac_int,aint_int,r_nucl,r_init,r_capt,v_capt
integer LinPos(30),LinEnd(30),print_threshold
c-----default values
emin = .false.
nl = 4
nsteps = 1000
temp = 273.0
pfact = 1.0e12
do_sites = .false.
do_ens = .false.
ntraj = 1
nsys = 100
iseed = -6
ixd = 60
iyd = 60
izd = 4
per_x = .true.
per_y = .true.
per_z = .true.
ixyz = .true.
ipvacs = .false.
iplink = .false.
iprecomb = .false.
do_tm = .false.
do_stop = .false.
tm_int = 0.001
add_vacs = .false.
add_ints = .false.
avac_int = 0.01
aint_int = 0.01
num_avac = 10
num_aint = 10
loopl = .false.
r_nucl = 5.0
r_init = 1.0
r_capt = 6.0
v_capt = 3.0
prnt_loss = .false.
loop_atoms = .true.
healed_recomb = .false.
print_threshold = 0
open(82,FILE='gkin.dat')
iw=0
do k=1,40
call CutStr(Line,NumLin,LinPos,LinEnd,82,iErr)
if(iErr.ne.0) go to 50
if(index(line,'end').ne.0) go to 100
if(index(line(LinPos(1):LinEnd(1)),'en_min').ne.0) then
if(NumLin.lt.2) go to 50
if(index(line(LinPos(2):LinEnd(2)),'on').ne.0) then
emin = .true.
else if(index(line(LinPos(2):LinEnd(2)),'off').ne.0) then
emin = .false.
end if
iw=iw+1
else if(index(line(LinPos(1):LinEnd(1)),'num_layers').ne.0)then
if(NumLin.lt.2) go to 50
read(Line(LinPos(2):),*,END=50,ERR=50) nl
iw=iw+1
else if(index(line(LinPos(1):LinEnd(1)),'num_x').ne.0)then
if(NumLin.lt.2) go to 50
read(Line(LinPos(2):),*,END=50,ERR=50) ixd
iw=iw+1
else if(index(line(LinPos(1):LinEnd(1)),'num_y').ne.0)then
if(NumLin.lt.2) go to 50
read(Line(LinPos(2):),*,END=50,ERR=50) iyd
iw=iw+1
else if(index(line(LinPos(1):LinEnd(1)),'num_steps').ne.0) then
if(NumLin.lt.2) go to 50
read(Line(LinPos(2):),*,END=50,ERR=50) nsteps
iw=iw+1
else if(index(line(LinPos(1):LinEnd(1)),'temp').ne.0) then
if(NumLin.lt.2) go to 50
read(Line(LinPos(2):),*,END=50,ERR=50) temp
iw=iw+1
else if(index(line(LinPos(1):LinEnd(1)),'pre_factor').ne.0)then
if(NumLin.lt.2) go to 50
read(Line(LinPos(2):),*,END=50,ERR=50) pfact
iw=iw+1
else if(index(line(LinPos(1):LinEnd(1)),'sites').ne.0) then
if(NumLin.lt.2) go to 50
if(index(line(LinPos(2):LinEnd(2)),'on').ne.0) then
do_sites = .true.
else if(index(line(LinPos(2):LinEnd(2)),'off').ne.0) then
do_sites = .false.
end if
iw=iw+1
else if(index(line(LinPos(1):LinEnd(1)),'energies').ne.0) then
if(NumLin.lt.2) go to 50
if(index(line(LinPos(2):LinEnd(2)),'on').ne.0) then
do_ens = .true.
else if(index(line(LinPos(2):LinEnd(2)),'off').ne.0) then
do_ens = .false.
end if
iw=iw+1
else if(index(line(LinPos(1):LinEnd(1)),'periodic_x').ne.0)then
if(NumLin.lt.2) go to 50
if(index(line(LinPos(2):LinEnd(2)),'on').ne.0) then
per_x = .true.
else if(index(line(LinPos(2):LinEnd(2)),'off').ne.0) then
per_x = .false.
end if
iw=iw+1
else if(index(line(LinPos(1):LinEnd(1)),'periodic_y').ne.0)then
if(NumLin.lt.2) go to 50
if(index(line(LinPos(2):LinEnd(2)),'on').ne.0) then
per_y = .true.
else if(index(line(LinPos(2):LinEnd(2)),'off').ne.0) then
per_y = .false.
end if
iw=iw+1
else if(index(line(LinPos(1):LinEnd(1)),'periodic_z').ne.0)then
if(NumLin.lt.2) go to 50
if(index(line(LinPos(2):LinEnd(2)),'on').ne.0) then
per_z = .true.
else if(index(line(LinPos(2):LinEnd(2)),'off').ne.0) then
per_z = .false.
end if
iw=iw+1
else if(index(line(LinPos(1):LinEnd(1)),'xyz_full').ne.0) then
if(NumLin.lt.2) go to 50
if(index(line(LinPos(2):LinEnd(2)),'on').ne.0) then
ixyz = .true.
else if(index(line(LinPos(2):LinEnd(2)),'off').ne.0) then
ixyz = .false.
end if
iw=iw+1
else if(index(line(LinPos(1):LinEnd(1)),'print_vacs').ne.0)then
if(NumLin.lt.2) go to 50
if(index(line(LinPos(2):LinEnd(2)),'on').ne.0) then
ipvacs = .true.
else if(index(line(LinPos(2):LinEnd(2)),'off').ne.0) then
ipvacs = .false.
end if
iw=iw+1
else if(index(line(LinPos(1):LinEnd(1)),'time_out').ne.0)then
if(NumLin.lt.2) go to 50
if(index(line(LinPos(2):LinEnd(2)),'on').ne.0) then
do_tm = .true.
else if(index(line(LinPos(2):LinEnd(2)),'off').ne.0) then
do_tm = .false.
end if
iw=iw+1
else if(index(line(LinPos(1):LinEnd(1)),'trajectory').ne.0)then
if(NumLin.lt.2) go to 50
read(Line(LinPos(2):),*,END=50,ERR=50) ntraj
do_tm = .false.
iw=iw+1
else if(index(line(LinPos(1):LinEnd(1)),'traj_interval').ne.0)then
if(NumLin.lt.2) go to 50
read(Line(LinPos(2):),*,END=50,ERR=50) tm_int
do_tm = .true.
iw=iw+1
else if(index(line(LinPos(1):LinEnd(1)),'stop_time').ne.0)then
if(NumLin.lt.2) go to 50
read(Line(LinPos(2):),*,END=50,ERR=50) stopt
do_stop = .true.
iw=iw+1
else if(index(line(LinPos(1):LinEnd(1)),'system').ne.0)then
if(NumLin.lt.2) go to 50
read(Line(LinPos(2):),*,END=50,ERR=50) nsys
iw=iw+1
else if(index(line(LinPos(1):LinEnd(1)),'seed').ne.0)then
if(NumLin.lt.2) go to 50
read(Line(LinPos(2):),*,END=50,ERR=50) iseed
iw=iw+1
else if(index(line(LinPos(1):LinEnd(1)),'add_vacs').ne.0)then
if(NumLin.lt.3) go to 50
add_vacs = .true.
read(Line(LinPos(2):),*,END=50,ERR=50) avac_int
read(Line(LinPos(3):),*,END=50,ERR=50) num_avac
iw=iw+1
else if(index(line(LinPos(1):LinEnd(1)),
& 'print_threshold').ne.0)then
if(NumLin.lt.2) go to 50
read(Line(LinPos(2):),*,END=50,ERR=50) print_threshold
iw=iw+1
else if(index(line(LinPos(1):LinEnd(1)),'add_ints').ne.0)then
if(NumLin.lt.3) go to 50
add_ints = .true.
read(Line(LinPos(2):),*,END=50,ERR=50) aint_int
read(Line(LinPos(3):),*,END=50,ERR=50) num_aint
iw=iw+1
else if(index(line(LinPos(1):LinEnd(1)),'print_recomb').ne.0)then
if(NumLin.lt.2) go to 50
if(index(line(LinPos(2):LinEnd(2)),'on').ne.0) then
iprecomb = .true.
else if(index(line(LinPos(2):LinEnd(2)),'off').ne.0) then
iprecomb = .false.
end if
iw=iw+1
else if(index(line(LinPos(1):LinEnd(1)),'print_link').ne.0)then
if(NumLin.lt.2) go to 50
if(index(line(LinPos(2):LinEnd(2)),'on').ne.0) then
iplink = .true.
else if(index(line(LinPos(2):LinEnd(2)),'off').ne.0) then
iplink = .false.
end if
iw=iw+1
else if(index(line(LinPos(1):LinEnd(1)),'print_loss').ne.0)then
if(NumLin.lt.2) go to 50
if(index(line(LinPos(2):LinEnd(2)),'on').ne.0) then
prnt_loss = .true.
else if(index(line(LinPos(2):LinEnd(2)),'off').ne.0) then
prnt_loss = .false.
end if
iw=iw+1
else if(index(line(LinPos(1):LinEnd(1)),'healed_recomb').ne.0)then
if(NumLin.lt.2) go to 50
if(index(line(LinPos(2):LinEnd(2)),'on').ne.0) then
healed_recomb = .true.
else if(index(line(LinPos(2):LinEnd(2)),'off').ne.0) then
healed_recomb = .false.
end if
iw=iw+1
else if(index(line(LinPos(1):LinEnd(1)),'do_loops').ne.0)then
if(NumLin.lt.6) go to 50
loopl = .true.
read(Line(LinPos(2):),*,END=50,ERR=50) r_nucl
read(Line(LinPos(3):),*,END=50,ERR=50) r_init
read(Line(LinPos(4):),*,END=50,ERR=50) r_capt
read(Line(LinPos(5):),*,END=50,ERR=50) v_capt
if(index(line(LinPos(6):LinEnd(6)),'atoms').ne.0) then
loop_atoms = .true.
else if(index(line(LinPos(6):LinEnd(6)),'discs').ne.0) then
loop_atoms = .false.
end if
iw=iw+1
end if
end do
50 write(*,*)'error reading input file'
stop
100 write(*,*)' ... reading input file '
write(*,*)' layers: ',nl
write(*,*)' steps: ',nsteps
write(*,*)' temperature : ',temp
end
subroutine write_sites(nsites,sites,insites,isites,snsites,
& ssites,nstep)
c---------------------------------------------------
c writing sites to file
c---------------------------------------------------
integer sites(9999,5)
integer isites(9999,4)
integer ssites(9999,5)
integer nsites,snsites,insites
write(5,'(a6,i4,a8,i4)')'step: ',nstep,' sites: ',nsites
do i=1,nsites
write(5,'(4(a6,i3))')' x = ',sites(i,1),' y = ',sites(i,2),
& ' z = ',sites(i,3),' dir ',sites(i,4)
end do
write(5,'(a6,i4,a9,i4)')'step: ',nstep,' isites: ',insites
do i=1,insites
write(5,'(4(a6,i3))')' x = ',isites(i,1),' y = ',isites(i,2),
& ' z = ',isites(i,3),' dir ',isites(i,4)
end do
write(5,'(a6,i4,a9,i4)')'step: ',nstep,' ssites: ',snsites
do i=1,snsites
write(5,'(4(a6,i3))')' x = ',ssites(i,1),' y = ',ssites(i,2),
& ' z = ',ssites(i,3),' dir ',ssites(i,4)
end do
end
subroutine write_energies(nsites,energies,insites,ienergies,
& snsites,senergies,nstep)
c---------------------------------------------------
c writing sites to file
c---------------------------------------------------
real*8 energies(9999,5)
real*8 ienergies(9999,6)
real*8 senergies(9999,6)
integer nsites,insites,snsites
write(8,'(a6,i4,a6)')'step: ',nstep,' sites'
do i=1,nsites
write(8,*)'site ',i
write(8,*)'E1 = ',energies(i,1),' eV'
write(8,*)'E2 = ',energies(i,2),' eV'
write(8,*)'E3 = ',energies(i,3),' eV'
write(8,*)'E4 = ',energies(i,4),' eV'
write(8,*)'E5 = ',energies(i,5),' eV'
end do
write(8,'(a6,i4,a7)')'step: ',nstep,' isites'
do i=1,insites
write(8,*)'site ',i
write(8,*)'E1 = ',ienergies(i,1),' eV'
write(8,*)'E2 = ',ienergies(i,2),' eV'
write(8,*)'E3 = ',ienergies(i,3),' eV'
write(8,*)'E4 = ',ienergies(i,4),' eV'
write(8,*)'E5 = ',ienergies(i,5),' eV'
write(8,*)'E6 = ',ienergies(i,6),' eV'
end do
write(8,'(a6,i4,a7)')'step: ',nstep,' ssites'
do i=1,snsites
write(8,*)'site ',i
write(8,*)'E1 = ',senergies(i,1),' eV'
write(8,*)'E2 = ',senergies(i,2),' eV'
write(8,*)'E3 = ',senergies(i,3),' eV'
write(8,*)'E4 = ',senergies(i,4),' eV'
write(8,*)'E5 = ',senergies(i,5),' eV'
write(8,*)'E6 = ',senergies(i,6),' eV'
end do
end
subroutine makesystem(system,isystem,nat)
c-----------------------------------------------------
c constructs perfect system matrix -
c -
c interstitial system has 8 at alpha sites -
c-----------------------------------------------------
integer*1 system(800,800,199)
integer*1 isystem(800,800,199)
logical switch1
switch1 = .true.
n1 = 0
nat = 0
do j=1,700
n1 = n1 + 1
if(n1.eq.1 .or. n1.eq.2) then
do i=1,500
if(switch1) then
system(i,j,1) = 1
system(i,j,3) = 1
if(j.le.(700-2)) then
system(i,j+2,2) = 1
system(i,j+2,4) = 1
else
system(i,j-700,2) = 1
system(i,j-700,4) = 1
end if
nat = nat + 4
switch1 = .false.
else
switch1 = .true.
end if
end do
if(switch1) then
switch1 = .false.
else
switch1 = .true.
end if
else
n1 = 0
if(switch1) then
switch1 = .false.
else
switch1 = .true.
end if
end if
end do
do j=1,700
do i=1,500
do k=1,4
if(system(i,j,ml(k+1)).eq.1 .and.
& system(i,j,k).eq.1) then
isystem(i,j,k) = 8
end if
end do
end do
end do
c system(12,20,1) = 2
c system(30,40,1) = 2
c system(14,18,2) = 2
c system(19,39,2) = 2
c system(12,20,3) = 2
c system(30,40,3) = 2
c system(33,19,4) = 2
c system(19,39,4) = 2
end
subroutine writesystem(system,isystem,nl,ixd,iyd)
c----------------------------------------------------
c writes system directly
c----------------------------------------------------
integer*1 system(800,800,199)
integer*1 isystem(800,800,199)
character*6 form1
character*7 form2
if(ixd.ge.100) then
write(form2,'(a1,i3,a3)')"(",ixd,"i1)"
else
write(form1,'(a1,i2,a3)')"(",ixd,"i1)"
end if
open(71,FILE='system.out')
do k=1,nl
write(71,'(a6,i2)')'layer ',k
do j=iyd,1,-1
if(ixd.ge.100) then
write(71,form2) ( system(i,j,k) , i=1,ixd )
else
write(71,form1) ( system(i,j,k) , i=1,ixd )
end if
end do
write(71,'(a2,i2)')'i ',k
do j=iyd,1,-1
if(ixd.ge.100) then
write(71,form2) ( isystem(i,j,k) , i=1,ixd )
else
write(71,form1) ( isystem(i,j,k) , i=1,ixd )
end if
end do
end do
close(71)
end
subroutine readsystem(system,isystem,nl,nat,ixd,iyd)
c----------------------------------------------------
c read system directly
c----------------------------------------------------
integer*1 system(800,800,199)
integer*1 isystem(800,800,199)
character*6 form1
character*7 form2
if(ixd.ge.100) then
write(form2,'(a1,i3,a3)')"(",ixd,"i1)"
else
write(form1,'(a1,i2,a3)')"(",ixd,"i1)"
end if
nat = 0
open(72,FILE='system.in')
do k=1,199
read(72,*,end=100)
do j=iyd,1,-1
if(ixd.ge.100) then
read(72,form2,end=100) ( system(i,j,k) , i=1,ixd )
else
read(72,form1,end=100) ( system(i,j,k) , i=1,ixd )
end if
do i=1,ixd
if(system(i,j,k).eq.1 .or. system(i,j,k).eq.5 .or.
& system(i,j,k).eq.6) then
nat = nat + 1
else if(system(i,j,k).eq.9) then
nat = nat + 2
end if
end do
end do
read(72,*,end=100)
do j=iyd,1,-1
if(ixd.ge.100) then
read(72,form2,end=100) ( isystem(i,j,k) , i=1,ixd )
else
read(72,form1,end=100) ( isystem(i,j,k) , i=1,ixd )
end if
do i=1,ixd
if(isystem(i,j,k).ge.1 .and. isystem(i,j,k).le.6) then
nat = nat + 1
end if
end do
end do
end do
100 nl1 = k-1
if(nl1.ne.nl) then
write(*,*)' error in read system: layer number mismatch '
stop
end if
c-----cheking input array for likely problems
do j=3,iyd-2
do i=2,ixd-1
do k=1,nl
if(isystem(i,j,k).ne.0 .and.
& system(i,j,ml(k+1)).eq.0 .and.
& system(i,j,k).eq.0) then
write(*,*)'error in reading interstitial plane'
write(*,*)i,j,k,system(i,j,k)
stop
end if
if(isystem(i,j,k).ne.0 .and.
& (system(mb(i+1),j,k).ne.0 .or.
& system(i,md(j+1),k).ne.0 .or.
& system(mb(i-1),j,k).ne.0 .or.
& system(i,md(j-1),k).ne.0)) then
write(*,*)'error in reading lattice plane'
write(*,*)i,j,k
write(*,*)system(i,j,k)
write(*,*)system(mb(i-1),j,k),
& system(mb(i-1),md(j+1),k),system(i,md(j+1),k),
& system(mb(i+1),j,k),system(mb(i+1),md(j-1),k),
& system(i,md(j-1),k),system(mb(i-1),md(j-1),k)
stop
end if
end do
end do
end do
c close(72)
end
subroutine printsystem(system,isystem,nat,nl,ixd,iyd,per_x,
& per_y,per_z)
c----------------------------------------------------
c writes island to an xyz file
c----------------------------------------------------
integer*1 system(800,800,199)
integer*1 isystem(800,800,199)
logical per_x,per_y,per_z
write(2,'(i8)')nat
write(2,'(a1)')' '
nt = 0
do k=1,nl
do i=1,ixd
do j=1,iyd
if(system(i,j,k).eq.1) then
write(2,'(a2,3(x,f8.4))')'C ',i*1.22,
& j*0.71,k*3.34
nt = nt + 1
else if(system(i,j,k).eq.5) then
write(2,'(a2,3(x,f8.4))')'C ',i*1.22,
& j*0.71,k*3.34+0.9
nt = nt + 1
else if(system(i,j,k).eq.6) then
write(2,'(a2,3(x,f8.4))')'C ',i*1.22,
& j*0.71,k*3.34-0.9
nt = nt + 1
else if(system(i,j,k).eq.9) then
write(2,'(a2,3(x,f8.4))')'C ',i*1.22,
& j*0.71,k*3.34-0.69
nt = nt + 1
write(2,'(a2,3(x,f8.4))')'C ',i*1.22,
& j*0.71,k*3.34+0.69
nt = nt + 1
end if
c-----------interstitial
c..............spiro
if(isystem(i,j,k).eq.1) then
write(2,'(a2,3(x,f8.4))')'C ',i*1.22+0.355,
& j*0.71+0.615,k*3.34+1.67
nt = nt + 1
else if(isystem(i,j,k).eq.2) then
write(2,'(a2,3(x,f8.4))')'C ',i*1.22+0.71,
& j*0.71,k*3.34+1.67
nt = nt + 1
else if(isystem(i,j,k).eq.3) then
write(2,'(a2,3(x,f8.4))')'C ',i*1.22+0.355,
& j*0.71-0.615,k*3.34+1.67
nt = nt + 1
else if(isystem(i,j,k).eq.4) then
write(2,'(a2,3(x,f8.4))')'C ',i*1.22-0.355,
& j*0.71-0.615,k*3.34+1.67
nt = nt + 1
else if(isystem(i,j,k).eq.5) then
write(2,'(a2,3(x,f8.4))')'C ',i*1.22-0.71,
& j*0.71,k*3.34+1.67
nt = nt + 1
else if(isystem(i,j,k).eq.6) then
write(2,'(a2,3(x,f8.4))')'C ',i*1.22-0.355,
& j*0.71+0.615,k*3.34+1.67
nt = nt + 1
c..............lower grafted
else if(isystem(i,j,k).eq.11) then
write(2,'(a2,3(x,f8.4))')'C ',i*1.22,
& j*0.71+0.71,k*3.34+1.15
nt = nt + 1
else if(isystem(i,j,k).eq.12) then
write(2,'(a2,3(x,f8.4))')'C ',i*1.22+0.615,
& j*0.71+0.355,k*3.34+1.15
nt = nt + 1
else if(isystem(i,j,k).eq.13) then
write(2,'(a2,3(x,f8.4))')'C ',i*1.22+0.615,
& j*0.71-0.355,k*3.34+1.15
nt = nt + 1
else if(isystem(i,j,k).eq.14) then
write(2,'(a2,3(x,f8.4))')'C ',i*1.22,
& j*0.71-0.71,k*3.34+1.15
nt = nt + 1
else if(isystem(i,j,k).eq.15) then
write(2,'(a2,3(x,f8.4))')'C ',i*1.22-0.615,
& j*0.71-0.355,k*3.34+1.15
nt = nt + 1
else if(isystem(i,j,k).eq.16) then
write(2,'(a2,3(x,f8.4))')'C ',i*1.22-0.615,
& j*0.71+0.355,k*3.34+1.15
nt = nt + 1
c..............upper grafted
else if(isystem(i,j,k).eq.21) then
if(k.ne.nl) then
write(2,'(a2,3(x,f8.4))')'C ',i*1.22,
& j*0.71+0.71,k*3.34+2.19
else
write(2,'(a2,3(x,f8.4))')'C ',i*1.22,
& j*0.71+0.71,2.19
end if
nt = nt + 1
else if(isystem(i,j,k).eq.22) then
if(k.ne.nl) then
write(2,'(a2,3(x,f8.4))')'C ',i*1.22+0.615,
& j*0.71+0.355,k*3.34+2.19
else
write(2,'(a2,3(x,f8.4))')'C ',i*1.22+0.615,
& j*0.71+0.355,2.19
end if
nt = nt + 1
else if(isystem(i,j,k).eq.23) then
if(k.ne.nl) then
write(2,'(a2,3(x,f8.4))')'C ',i*1.22+0.615,
& j*0.71-0.355,k*3.34+2.19
else
write(2,'(a2,3(x,f8.4))')'C ',i*1.22+0.615,
& j*0.71-0.355,2.19
end if
nt = nt + 1
else if(isystem(i,j,k).eq.24) then
if(k.ne.nl) then
write(2,'(a2,3(x,f8.4))')'C ',i*1.22,
& j*0.71-0.71,k*3.34+2.19
else
write(2,'(a2,3(x,f8.4))')'C ',i*1.22,
& j*0.71-0.71,2.19
end if
nt = nt + 1
else if(isystem(i,j,k).eq.25) then
if(k.ne.nl) then
write(2,'(a2,3(x,f8.4))')'C ',i*1.22-0.615,
& j*0.71-0.355,k*3.34+2.19
else
write(2,'(a2,3(x,f8.4))')'C ',i*1.22-0.615,
& j*0.71-0.355,2.19
end if
nt = nt + 1
else if(isystem(i,j,k).eq.26) then
if(k.ne.nl) then
write(2,'(a2,3(x,f8.4))')'C ',i*1.22-0.615,
& j*0.71+0.355,k*3.34+2.19
else
write(2,'(a2,3(x,f8.4))')'C ',i*1.22-0.615,
& j*0.71+0.355,2.19
end if
nt = nt + 1
end if
end do
end do
end do
if(nat.ne.nt) then
write(*,*)'error in print system - lost atom while periodic'
write(*,*)nat,nt
stop
end if
end
subroutine initpoints(system,isystem,nat,nl,ixd,iyd,n_vac,
& n_i,n_s)
c----------------------------------------------------
c finds initial number of defects
c----------------------------------------------------
integer*1 system(800,800,199)
integer*1 isystem(800,800,199)
nv = 0
ns = 0
ni = 0
do k=1,nl
do i=1,ixd
do j=1,iyd
if(system(i,j,k).eq.2) then
nv = nv + 1
else if(system(i,j,k).eq.9) then
ns = ns + 1
end if
if(isystem(i,j,k).ge.1 .and.
& isystem(i,j,k).le.6) then
ni = ni + 1
else if(isystem(i,j,k).ge.11) then
ni = ni + 1
end if
end do
end do
end do
n_vac = nv
n_i = ni
n_s = ns
write(*,*)'vacs: ',nv
write(*,*)'splits: ',ns
write(*,*)'ints: ',ni
end
subroutine printvacs(system,nl,ixd,iyd,n_vac)
c----------------------------------------------------
c writes island to an xyz file
c----------------------------------------------------
integer*1 system(800,800,199)
nv = 0
do k=1,nl
do i=1,ixd
do j=1,iyd
if(system(i,j,k).eq.2 .or. system(i,j,k).eq.7) then
nv = nv + 1
end if
end do
end do
end do
write(59,'(i4)')nv
write(59,'(a1)')' '
do k=1,nl
do i=1,ixd
do j=1,iyd
if(system(i,j,k).eq.2 .or. system(i,j,k).eq.7) then
write(59,'(a2,3(x,f8.4))')'V ',i*1.22,
& j*0.71,k*3.34
end if
end do
end do
end do
end
subroutine printlinks(system,nl,ixd,iyd)
c----------------------------------------------------
c writes island to an xyz file
c----------------------------------------------------
integer*1 system(800,800,199)
n1 = 0
do k=1,nl
do i=1,ixd
do j=1,iyd
if(system(i,j,k).eq.5) then
n1 = n1 + 1
end if
end do
end do
end do
write(66,'(i4)')n1
write(66,'(a1)')' '
do k=1,nl
do i=1,ixd
do j=1,iyd
if(system(i,j,k).eq.5) then
write(66,'(a3,3(x,f8.4))')'Li ',i*1.22,
& j*0.71,k*3.34+1.67
end if
end do
end do
end do
end
subroutine printloops(iloop,ploop,nploop,nl,ixd,iyd,per_x,
& per_y,per_z)
c----------------------------------------------------
c writes island to an xyz file
c----------------------------------------------------
real*8 ploop(9999)
integer iloop(9999,4)
logical per_x,per_y,per_z
write(76,'(i8)')nploop
write(76,*)' '
do i=1,nploop
write(76,'(4(x,f12.4))')iloop(i,1)*1.22,iloop(i,2)*0.71,
& iloop(i,3)*3.35,ploop(i)
end do
end
subroutine printrecom(recom_evnt,t,ix_rc,iy_rc,iz_rc,nrecom)
c----------------------------------------------------
c writes island to an xyz file
c----------------------------------------------------
logical recom_evnt
integer ix_rc(9999)
integer iy_rc(9999)
integer iz_rc(9999)
real*8 t
if(nrecom.ge.1) then
write(65,'(i4,f16.8)')nrecom,t
do i=1,nrecom
write(65,'(i4,3(x,f12.6))')i,ix_rc(i)*1.22,
& iy_rc(i)*0.71,iz_rc(i)*3.34
end do
else
write(65,'(a2,f16.8)')'0 ',t
end if
end
subroutine printloss(loss_evnt,t,ix_ls,iy_ls,iz_ls,nloss)
c----------------------------------------------------
c writes island to an xyz file
c----------------------------------------------------
logical loss_evnt
integer ix_ls(9999)
integer iy_ls(9999)
integer iz_ls(9999)
real*8 t
if(nloss.ge.1) then
write(77,'(i4,f16.8)')nloss,t
do i=1,nloss
write(77,'(i4,3(x,f12.6))')i,ix_ls(i)*1.22,
& iy_ls(i)*0.71,iz_ls(i)*3.34
end do
else
write(77,'(a2,f16.8)')'0 ',t
end if
end
subroutine printpoints(system,isystem,nat,nl,ixd,iyd,n_vac,
& n_i,n_s,
& loop_atoms,iloop,ploop,nploop,per_x,
& per_y,per_z,idum)
c----------------------------------------------------
c writes island to an xyz file
c----------------------------------------------------
integer*1 system(800,800,199)
integer*1 isystem(800,800,199)
real*8 ploop(9999),zero,dist1,x1,y1,x2,y2
integer iloop(9999,4)
logical per_x,per_y,per_z,loop_atoms
zero = 0.0
nv = 0
do k=1,nl
do i=1,ixd
do j=1,iyd
if(system(i,j,k).eq.2 .or. system(i,j,k).eq.7) then
nv = nv + 1
end if
end do
end do
end do
ni = 0
do k=1,nl
do i=1,ixd
do j=1,iyd
if(isystem(i,j,k).ge.1 .and. isystem(i,j,k).le.6) then
ni = ni + 1
else if(isystem(i,j,k).ge.11 .and. isystem(i,j,k).le.16) then
ni = ni + 1
else if(isystem(i,j,k).ge.21 .and. isystem(i,j,k).le.26) then
ni = ni + 1
end if
end do
end do
end do
ns = 0
do k=1,nl
do i=1,ixd
do j=1,iyd
if(system(i,j,k).eq.9) then
ns = ns + 1
end if
end do
end do
end do
num_lp_at = 0
if(loop_atoms) then
do il=1,nploop
do i=-30,30
do j=-50,50
ii = iloop(il,1) + i
jj = iloop(il,2) + j
kk = iloop(il,3)
if((system(mb(ii),md(jj),kk).ne.0 .and.
& system(mb(ii),md(jj),ml(kk+1)).eq.0) .or.
& (system(mb(ii),md(jj),kk).eq.0 .and.
& system(mb(ii),md(jj),ml(kk+1)).ne.0)) then
if(iloop(il,4).eq.1) then
add1 = 0.2
add2 = 1.0
else if(iloop(il,4).eq.2) then
add1 = 0.9
add2 = 0.4
else if(iloop(il,4).eq.3) then
add1 = 0.9
add2 = -0.6
else if(iloop(il,4).eq.4) then
add1 = -0.2
add2 = -1.0
else if(iloop(il,4).eq.5) then
add1 = -0.9
add2 = -0.4
else if(iloop(il,4).eq.6) then
add1 = -0.9
add2 = 0.6
else
write(*,*)'error in mix nucleation site'
end if
x1 = ii*1.22
y1 = jj*0.71
x2 = iloop(il,1)*1.22+add1
y2 = iloop(il,2)*0.71+add2
dist1 = bond_l(x1,y1,zero,x2,y2,zero)
c write(*,*)x1,y1,x2,y2
if(dist1.le.ploop(il)) then
num_lp_at = num_lp_at + 1
end if
end if
end do
end do
end do
end if
write(991,*)num_lp_at
write(2,'(i4)')nv+ni+ns+num_lp_at
write(2,'(a1)')' '