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spinglass (and the like) simulations

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nieuwenhuys 2007-09-25 14:27:20 +00:00
parent 2f12e62cf5
commit 69c3497bee
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<html>
<body>
<pre>
<h1>Build Log</h1>
<h3>
--------------------Configuration: dipole field calculation - Win32 Release--------------------
</h3>
<h3>Command Lines</h3>
Creating command line "link.exe kernel32.lib /nologo /subsystem:console /incremental:no /pdb:"Release/dipole.pdb" /machine:I386 /out:"Release/dipole.exe" ".\Release\field_calculation_GaAs.obj" "
<h3>Output Window</h3>
Linking...
<h3>Results</h3>
dipole.exe - 0 error(s), 0 warning(s)
</pre>
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! dynamics.f90
!
!
!****************************************************************************
!
! PROGRAM: dynamics
!
! PURPOSE: Simulation of the asymmetry of an artificial spinglass.
! DYNAMICS assumes the spinglass to have an FCC lattice.
! The dimensions of the lattice are w * w * d, along the
! x-, y- and z-axis respectively. The magnetic moments
! are randomly distributed over the latticepoints, the muons
! are placed on the centers of the FCC-cube.
! The directions of the magnetic moments is choosen randomly
! over the whole sphere.
! The program calculates the magnetic field at the site of
! muon by adding all dilopar contributions from about 300
! magnetic moments which nearest by the muonsite. Periodic
! boundary conditions are applied in the x- and y-direction.
! The z-direction is assumed to perpendicular to a thin
! film surface.
! The dynamics of the magnetic spins is included in one of
! the following ways:
! For fluctuationrates larger then 100 MHz,
! a timestep tau is choosen from a
! log distrubution ( tau = - ln(random) / fluctuationrate )
! The muon then rotates for tau microseconds, after all spins
! are rotated over an angle between - dtetha en dtheta and - dphi and dphi.
! This process is repeated until the total time is 10 microsecods or more.
! Output of the muon position is done about every time_resolution microsecond.
! For fluctuationrates smaller then 100 MHz
! the muons rotate 1000 times for time_resolution microsecond, after each rotation
! a fraction (= fluctuationrate / 100) of the magnetic ions are rotated
! over an angle between - dtetha en dtheta and - dphi and dphi.
! After each fluctuation the fields at the muonsites are recalculated.
! "deporization" functions are calculated for
! left-right, up-down and forward-backward detectors,
! being the x-, y- and z-components of the muon spin vector.
! For arbitrary direction one has to take the scalar product of
! that specific direction with the results produced by this program
!
! USE: The parameters used for the simulation are supposed to be on
! file with the generic name <calculation>.inp.
! The program can be started in two ways:
!
! typing DYNAMICS
! the user will be prompted for the name of the calculation
!
! typing DYNAMICS <calculation>
! the name of the calculation will be read from the commandline.
!
! Output will be written on <calculation>.out and on separate files
! (for each set of parameters) named <calculation>_###.g_t, where
! ### can a unique number according to the following rules:
! If a file \simulations\counter.his can be opened, the program will
! the number in this file and uses that as a start for numbering
! the *.g_t files. The program will update \simulations\counter.his.
! If that file is not present, the program will start at number 1.
!
! INPUT: For each simulation the following set of parameters has to be
! given on one line in the file <calculation>.inp
!
! lattice parameter [nm]
! magnetic moment [Bohr-magneton]
! external field, three component [tesla]
! thickness d [nm]
! width w [nm]
! concentration [at.%]
! number of muons #
! initial muon spin direction in
! spherical coordinates, theta, phi [degree]
! note that the z-axis is perpendicular to the film
! muon stopping range, from d1 to d2 [nm]
! d1 and d2 are note restricted by 0 and d, stopping outside
! the actual sample is possible
! fluctuationrate [ 1/ microsecond ]
! fluctuation amplitude, in
! spherical coordinates, d-theta, d-phi [degree]
!
! Lines with parameters can be interlaced with comments,
! Commentlines should have a ! at position 1.
!
!
!
!****************************************************************************
program dynamics
Use DFPORT
Use DFLIB
implicit none
! Variables
integer*4,parameter::max_spins = 50000, & ! maximum number of magnetic moments
& max_muons = 10000, & ! maximum number of muons
& max_nn = 500, & ! maximum number of nearest neighbours
& n_time_steps = 500 ! number of time steps calculated
! Should be future variable
! Should be future variable
! Structure to store the position (as lattice site-indexes)
! and the direction-cosines of each spin.
structure /spin/
integer*4 x,y,z
real*8 theta,phi,dir(3)
end structure
structure /muon/
integer*4 x,y,z, ns, s(max_nn)
real*8 dir(3), r(3,max_nn), r_2(max_nn), r_5(max_nn), omega(3)
end structure
! Declarations, maximumnumber of spins: max_spins, maxd is the maximum number of
! unitcell-distance for which the spin in included in the calculation
real*8, time_resolution=0.01 ! time resolution
! (approximate time between points
! on the *.g_t file)
character*10 dddd, tttt, zone
character*4 file_index
integer*4 dt(8), ifile, l_calc, n_steps, i_step
character*80 calculation
character*127 line
logical unique
integer*4 i,j,k,l,nw,nd,nsp,n_spin, n_site
integer*4 iseed, nd1, nd2
record /spin/ s(max_spins)
record /muon/ m(max_muons)
real*8 dummy, a, d, concentration, w, depth1, depth2
real*8 factor, moment, b_ext(3)
real*8 fluctuationrate, tau, dphi, dtheta, fraction
real*8 g_t(3), omega, b_abs, b_sq, ca_sq, his, radiussq
real*8 t_ini, p_ini, emu(3), Pi
real*8 step, exp_time, write_time, f_c
! Body of dynamics
! Read the parameters from the input file
! with name : <calculation>.inp
! The output will go to <calculation>.out
! and <calculation>_###.g_t
Write(6,*) ' '
Write(6,*) ' ---------------------------------------------------------------------'
Write(6,*) ' | Program field-calculation of muons due to random dynamic spins |'
Write(6,*) ' | |'
Write(6,*) ' | Version of November 16 2005 |'
Write(6,*) ' | |'
Write(6,*) ' | Input is read from an input file that should be named |'
Write(6,*) ' | <calculation>.inp and contains for each simulation on |'
Write(6,*) ' | one line: |'
Write(6,*) ' | |'
Write(6,*) ' | lattice-constant [nm], magnetic moment [mu_B], |'
Write(6,*) ' | ext. field(3) ,thickness, width, c, number_of_muons, |'
Write(6,*) ' | initial-muon-direction(theta, phi)[degrees], |'
Write(6,*) ' | (muon-positions from) depth1, (to) depth2 [nm], |'
Write(6,*) ' | fluctions rate [inverse microsec], |'
Write(6,*) ' | fluctuation amplitude parallel to film [0..360degr.],|'
Write(6,*) ' | fluctuation amplitude perpendicular to film |'
Write(6,*) ' | [0..180degr.] |'
Write(6,*) ' | |'
Write(6,*) ' | Lines with a ! in the first position are treated as comments. |'
Write(6,*) ' | |'
Write(6,*) ' | <calculation> can be issued as a commandline parameter |'
Write(6,*) ' ---------------------------------------------------------------------'
! files :
inquire( file='\simulations\counter.his', exist = unique )
IF ( unique ) THEN
open(9,file='\simulations\counter.his',status='old',err=994)
read(9,*) ifile ! initialize outputfile counter
ELSE
ifile = 0
END IF
IF ( iargc() .GT. 0 ) THEN
call getarg(1, calculation)
Write(6,*) ' Calculation taken from commandline > ',calculation
ELSE
200 write(6,201)
201 format(' '/' Give name of the calculation > ', \)
read(5,'(a60)') calculation
END IF
l_calc = index( calculation, ' ') - 1
IF ( l_calc .GT. 0 ) THEN
open(1,file=calculation(1:l_calc)//'.inp',status='old',action='read',err=995 )
open(2,file=calculation(1:l_calc)//'.out',status='unknown',action='write',err=996)
END IF
! initialization of randomumber generator and Pi
iseed = 1234567
Pi = acos( -1.0D+00 )
! Read everything from the input file, one line per calculation
DO WHILE ( .NOT. Eof(1) ) ! WHILE LOOP(1) over the input file
10 read(1,'(a127)',end=999) line
IF ( line(1:1) .EQ. '!' ) THEN
Write(2,'(a)') line
GOTO 10
END IF
read(line,*,err=998,end=999) a, moment, b_ext, d, w, concentration, &
& n_site, t_ini, p_ini, depth1, depth2, &
& fluctuationrate, dphi, dtheta
IF ( n_site .GT. 0.8 * max_muons ) n_site = 0.8 * max_muons
! Estimate optimum time_step
b_abs = sqrt( sum( b_ext * b_ext ) )
f_c = 135.5 * b_abs + 0.3 * moment * comcentration / (a*a*a)
time_step = min( 0.01, 0.1 / f_c )
! Initialize randomnumber generator "randomly"
call date_and_time( dddd, tttt, zone, dt )
DO i = 1, dt(8) ! number milliseconds on the clock
dummy = ran(iseed)
END DO
!
write(2,100) calculation(1:73),(dt(j),j=1,3),(dt(j),j=5,8)
100 format(' '/' ',73('-')/' ',a73/' ',73('-')/ &
& ' Calculation started ',i5,'-',i2,'-',i2, &
& ' at ',2(i2,':'),i2,'.',i3/' ',73('-')/' ')
write(2,'(a,f8.3)') ' lattice parameter = ', a
write(2,'(a,f8.3)') ' magnetic moment = ', moment
write(2,'(a,3f8.3)') ' external field = ', b_ext
write(2,'(a,f8.3)') ' concentration = ', concentration
write(2,'(a,2f8.3)') ' init.muon theta,phi = ', t_ini, p_ini
write(2,'(a,f8.3)') ' fluctuationrate = ', fluctuationrate
write(2,'(a,2f8.3)') ' fluctuation amp. = ', dphi, dtheta
emu(1) = sin(t_ini*Pi/180.0) * cos(p_ini*Pi/180.0)
emu(2) = sin(t_ini*Pi/180.0) * sin(p_ini*Pi/180.0)
emu(3) = cos(t_ini*Pi/180.0)
DO j = 1, max_muons
m(j).dir = emu
END DO
exp_time = 0.0D+00
write_time = 0.0D+00
! update file index for
ifile = ifile + 1 ! increase outputfile number
IF ( unique ) THEN
rewind(9)
write(9,*) ifile ! store for next program
END IF
write(file_index,'(''_'',i3)') ifile ! generate file_name
DO j = 2, 4
IF (file_index(j:j) .EQ. ' ' ) file_index(j:j) = '0'
END DO
open(3,file=calculation(1:l_calc)//file_index//'.g_t', &
& status='unknown',action='write', err=997 )
! output time=0 asymmetries
write(3,'(4F19.6)' ) exp_time, emu
write_time = write_time + time_resolution
! Initialize randomnumber generator "randomly"
call date_and_time( dddd, tttt, zone, dt )
DO i = 1, dt(8) ! number milliseconds on the clock
dummy = ran(iseed)
END DO
! make lattice, spinglass, choose muon sites and calculates "interaction matrix"
CALL lattice( iseed, d, w, a, concentration, n_spin, nd, nw, s, &
& n_site, depth1, depth2, m )
write(2,'(a,f8.3)') ' thickness = ', d
write(2,'(a,f8.3)') ' width = ', w
write(2,'(a,i10)') ' number of spins = ', n_spin
write(2,'(a,i10)') ' number of muons = ', n_site
write(2,'(a,2f8.3)') ' muons penetrate betw. ', depth1, depth2
write(2,'(a,a)') ' Output will be written on ', &
& calculation(1:l_calc)//file_index//'.g_t'
write(6,'(a,f8.3)') ' lattice parameter = ', a
write(6,'(a,f8.3)') ' magnetic moment = ', moment
write(6,'(a,3f8.3)') ' external field = ', b_ext
write(6,'(a,f8.3)') ' concentration = ', concentration
write(6,'(a,2f8.3)') ' init.muon theta,phi = ', t_ini, p_ini
write(6,'(a,f8.3)') ' fluctuationrate = ', fluctuationrate
write(6,'(a,2f8.3)') ' fluctuation amp. = ', dphi, dtheta
write(6,'(a,f8.3)') ' thickness = ', d
write(6,'(a,f8.3)') ' width = ', w
write(6,'(a,i10)') ' number of spins = ', n_spin
write(6,'(a,i10)') ' number of muons = ', n_site
write(6,'(a,2f8.3)') ' muons penetrate betw. ', depth1, depth2
write(6,'(a,a)') ' Output will be written on ', &
& calculation(1:l_calc)//file_index//'.g_t'
! The fluctuations are incorporated as follows:
! for rates larger then 1/time_resolution MHz,
! a timestep tau is choosen from a
! log distrubution ( tau = - ln(random) / fluctuationrate )
! The muon then rotates for tau microseconds, after all spins
! are rotated over an angle between - dtetha en dtheta and - dphi and dphi.
! This process is repeated until the total time is n_time_steps*time_resolution
! microsecods or more.
! Output of the muon position is about every time_resolution microsecond.
! for rates smaller then 1/time_resolution MHz
! the muons rotate 1000 times for time_resolution microsecond, after each rotation
! a fraction (= fluctuationrate *time_resolution) of the magnetic ions are rotated
! over an angle between - dtetha en dtheta and - dphi and dphi.
! After each fluctuation the fields at the muonsites are recalculated.
! "deporization" functions are calculated for
! left-right, up-down and forward-backward detectors,
! being the x-, y- and z-components of the muon spin vector.
! For arbitrary direction one has to take the scalar product of
! that specific direction with the results produced by this program
IF ( fluctuationrate .GT. 1.0/time_resolution ) THEN ! Rapid fluctuations
fraction = 1.0
! Start of WHILE loop(2) over exp_time
DO WHILE ( exp_time .LT. time_resolution * float(n_time_steps) )
tau = - log( ran(iseed) ) / fluctuationrate
IF ( exp_time + tau .GT. time_resolution * float(n_time_steps) ) &
& tau = time_resolution * float(n_time_steps) - exp_time
! take at least time_resolution microsec. steps, even if tau is larger
n_steps = floor( tau / time_resolution ) + 1
step = tau / float( n_steps )
CALL fields( a, moment, b_ext, s, n_site, m)
DO i_step = 1, n_steps
exp_time = exp_time + step
call muonrotation( n_site, m, step )
g_t = 0.0
DO j = 1, n_site
DO k = 1, 3
g_t(k) = g_t(k) + m(j).dir(k)
END DO
END DO
g_t = g_t / float(n_site)
IF ( exp_time .GT. write_time ) THEN
write(3,'(4F19.6)' ) exp_time, g_t
write_time = exp_time + time_resolution
END IF
END DO
! after tau, change spin directions and repeat the above.
! however, stop when 10 microsec has been reached.
CALL fluctuation( iseed, n_spin, s, dtheta, dphi, fraction )
END DO ! END of WHILE loop(2)
ELSE ! fluctuationrate < 1/time_resolution
fraction = fluctuationrate * time_resolution
step = time_resolution
n_steps = n_time_steps
DO i_step = 1, n_steps
exp_time = exp_time + step
CALL fields( a, moment, b_ext, s, n_site, m)
CALL muonrotation( n_site, m, step )
g_t = 0.0
DO j = 1, n_site
DO k = 1, 3
g_t(k) = g_t(k) + m(j).dir(k)
END DO
END DO
g_t = g_t / float(n_site)
write(3,'(4F19.6)' ) exp_time, g_t
CALL fluctuation( iseed, n_spin, s, dtheta, dphi, fraction )
END DO
END IF
END DO ! END of WHILE loop(1)
STOP ' Program DYNAMICS stopped where it should stop '
994 STOP ' FATAL: Cannot open counter.his '
995 STOP ' FATAL: Cannot open input file '
996 STOP ' FATAL: Cannot open output file '
997 Write(2,*) ' Cannot open g_t file '
STOP ' FATAL: Cannot open g_t file '
998 Write(2,*) ' Error in input file '
STOP ' FATAL: Due to error in input file '
999 Write(2,*) ' End of input-file '
STOP ' STOP End of input file '
end program dynamics
!$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$
! LATTICE calculates the actual dimensions of the sample, places magnetic spins
! randomly according to concentration, gives the spins a random direction
! in space. It also generates a table of muonsites.
!$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$
Subroutine lattice( iseed, d, w, a, concentration, n_spin, nd, nw, s, &
& n_site, depth1, depth2, m )
! Structure to store the position (as lattice site-indexes)
! and the direction-cosines of each spin and muon.
implicit none
integer*4,parameter::max_spins = 50000, & ! maximum number of magnetic moments
& max_muons = 10000, & ! maximum number of muons
& max_nn = 500 ! maximum number of nearest neighbours
structure /spin/
integer*4 x,y,z
real*8 theta,phi,dir(3)
end structure
structure /muon/
integer*4 x,y,z, ns, s(max_nn)
real*8 dir(3), r(3,max_nn), r_2(max_nn), r_5(max_nn), omega(3)
end structure
real*8 d, w, a, concentration, c, depth1, depth2, fraction, radiussq
real*8 Pi, r(3), r_2, r_3, r_5, help
integer*4 iseed, nd, nw, nat, n_spin, n_site, nd1, nd2
integer*4 i, j, k, l, hw, kw, ns
record /spin/ s(*)
record /muon/ m(*)
Pi = acos( -1.0D+00 )
c = concentration / 100.0
! Calculate the 'rounded' number of spins for a lattice m*m*n for
! the given concentration.
! n is the number of atoms (half unitcells) perpendicular
! to the layer (== z-direction).
! m is the size of the layer in the x- and y-direction
nd = floor(2.0 * d / a ) + 2
nw = floor(2.0 * w / a ) + 2
nat = nd * nw * nw / 2
n_spin = floor( nat * c )
d = float(nd) * a / 2.0
w = float(nw) * a / 2.0
hw = nw / 2
IF ( c .GT. 0.0 ) THEN
radiussq = (( 1.6 * float(max_nn) / c ) / ( 4.0 * Pi / 3.0 ))**(2.0/3.0)
ELSE
radiussq = 1D+10
END IF
write(2,*) ' radius = ', sqrt( radiussq )
nd1 = floor( 2.0 * depth1 / a )
nd2 = floor( 2.0 * depth2 / a )
IF ( mod( nd1 , 2 ) .EQ. 0 ) nd1 = nd1 + 1 ! nd1 should be odd
IF ( nd2 .LT. nd1 + 1 ) nd2 = nd1 + 1
depth1 = float(nd1) * a / 2.0
depth2 = float(nd2) * a / 2.0
fraction = float(n_site) / (float((nd2-nd1)*nw*nw) / 8.0)
! Place the spins randomly on the fcc-lattice
! Run over a whole simple cubic lattice in steps
! of half of the fcc-unitcell.
! Then take care of the fcc-structure and
! decide whether or not to place a spin.
n_spin = 0
DO j = 0, nw-1
DO k = 0, nw-1
DO l = 0, nd-1
IF ( mod(j+k+l,2) .EQ. 0 ) THEN ! This takes care of the fcc structure.
IF ( ran(iseed) .LT. c ) THEN ! Takes care of concentration
n_spin = n_spin + 1
IF ( n_spin .GT. max_spins ) STOP ' Stopped because number of spin too large '
s(n_spin).x = j
s(n_spin).y = k
s(n_spin).z = l
! Give the spin an arbitrary direction
s(n_spin).theta = Pi * ran(iseed)
s(n_spin).phi = (Pi+Pi) * ran(iseed)
s(n_spin).dir(1) = sin(s(n_spin).theta) * cos(s(n_spin).phi)
s(n_spin).dir(2) = sin(s(n_spin).theta) * sin(s(n_spin).phi)
s(n_spin).dir(3) = cos(s(n_spin).theta)
END IF
END IF
END DO
END DO
END DO
! determine positions of the muons
n_site = 0
DO j = 1, nw-1, 2
DO k = 1, nw-1, 2
DO l = nd1, nd2, 2
IF ( ran(iseed) .LT. fraction ) THEN
n_site = n_site + 1
m(n_site).x = j
m(n_site).y = k
m(n_site).x = l
ns = 0
DO i = 1, n_spin
kw = j - s(i).x
IF ( kw .LT. -hw ) kw = kw + nw ! periodic boundary condition
IF ( kw .GT. hw ) kw = kw - nw ! periodic boundary condition
r(1) = dble(float(kw))
kw = k - s(i).y
IF ( kw .LT. -hw ) kw = kw + nw ! periodic boundary condition
IF ( kw .GT. hw ) kw = kw - nw ! periodic boundary condition
r(2) = dble(float(kw))
r(3) = dble(float(l-s(i).z)) ! NO periodic boundary condition
r_2 = sum( r * r )
IF ( r_2 .LE. radiussq ) THEN ! skip calculation if distance
! is too large
help = sqrt( r_2 )
r_3 = r_2 * help
r_5 = r_2 * r_3
ns = ns + 1
IF (ns .GT. max_nn) STOP ' Stopped because NS becomes too large '
m(n_site).s(ns) = i
m(n_site).r(1,ns) = r(1)
m(n_site).r(2,ns) = r(2)
m(n_site).r(3,ns) = r(3)
m(n_site).r_2(ns) = r_2
m(n_site).r_5(ns) = r_5
END IF
END DO
m(n_site).ns = ns
END IF
END DO
END DO
END DO
RETURN
END
!$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$
! FIELDS calculates all internal fields at the muonsites and
! adds the external field
!$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$
Subroutine fields( a, moment, b_ext, s, n_site, m)
implicit none
integer*4,parameter::max_spins = 50000, & ! maximum number of magnetic moments
& max_muons = 10000, & ! maximum number of muons
& max_nn = 500 ! maximum number of nearest neighbours
structure /spin/
integer*4 x,y,z
real*8 theta,phi,dir(3)
end structure
structure /muon/
integer*4 x,y,z, ns, s(max_nn)
real*8 dir(3), r(3,max_nn), r_2(max_nn), r_5(max_nn), omega(3)
end structure
real*8 Pi, Gyro, p_r, a, factor
real*8 b(3), b_ext(3), moment
integer*4 j, k, l, n_site
record /spin/ s(*)
record /muon/ m(*)
Pi = acos(-1D+00)
Gyro = (Pi+Pi) * 135.54 ! gyro-magnetic ratio of muon [tesla^-1 s^-1]
factor = 1D-07 * moment * 9.2740019D-24 / ( a*a*a * 0.125D-27 )
DO j = 1, n_site
b = 0
DO k = 1, m(j).ns
l = m(j).s(k)
p_r = m(j).r(1,k) * s(l).dir(1) + &
& m(j).r(2,k) * s(l).dir(2) + &
& m(j).r(3,k) * s(l).dir(3)
b(1) = b(1) + (3.0D+00*p_r*m(j).r(1,k)-m(j).r_2(k)*s(l).dir(1))/m(j).r_5(k)
b(2) = b(2) + (3.0D+00*p_r*m(j).r(2,k)-m(j).r_2(k)*s(l).dir(2))/m(j).r_5(k)
b(3) = b(3) + (3.0D+00*p_r*m(j).r(3,k)-m(j).r_2(k)*s(l).dir(3))/m(j).r_5(k)
END DO
b = factor * b + b_ext
m(j).omega(1) = Gyro * b(1)
m(j).omega(2) = Gyro * b(2)
m(j).omega(3) = Gyro * b(3)
END DO
RETURN
END
!$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$
! FLUCTUATION changes all directions of the spins with a random amount
! DTHETA and DPHI
!$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$
Subroutine fluctuation( iseed, n_spin, s, dtheta, dphi, fraction )
implicit none
integer*4,parameter::max_spins = 50000, & ! maximum number of magnetic moments
& max_muons = 10000, & ! maximum number of muons
& max_nn = 500 ! maximum number of nearest neighbours
structure /spin/
integer*4 x,y,z
real*8 theta,phi,dir(3)
end structure
record /spin/ s(*)
real*8 dtheta, dphi, dt, dp, Pi, fraction
integer*4 iseed, n_spin, i_spin
IF ( fraction .LT. 1.0D-06 .OR. &
& ( dtheta .LT. 1.0D-06 .AND. dphi .LT. 1.0D-06 ) ) RETURN
Pi = acos( -1.0D+00 )
dt = dtheta * Pi / 180.0 ! amplitude of the fluctuation in theta
dp = dphi * Pi / 180.0 ! amplitude of the fluctuation in phi
DO i_spin = 1, n_spin
IF ( ran(iseed) .LT. fraction ) THEN
s(i_spin).theta = s(i_spin).theta + 2.0 * dt * (ran(iseed)-0.5)
s(i_spin).phi = s(i_spin).phi + 2.0 * dp * (ran(iseed)-0.5)
s(i_spin).dir(1) = sin(s(i_spin).theta) * cos(s(i_spin).phi)
s(i_spin).dir(2) = sin(s(i_spin).theta) * sin(s(i_spin).phi)
s(i_spin).dir(3) = cos(s(i_spin).theta)
END IF
END DO
RETURN
END
!$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$
! MUONROTATION rotates all muons over the vector m.omega * step
!$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$
Subroutine muonrotation( n_site, m, step )
implicit none
integer*4,parameter::max_spins = 50000, & ! maximum number of magnetic moments
& max_muons = 10000, & ! maximum number of muons
& max_nn = 500 ! maximum number of nearest neighbours
structure /muon/
integer*4 x,y,z, ns, s(max_nn)
real*8 dir(3), r(3,max_nn), r_2(max_nn), r_5(max_nn), omega(3)
end structure
record /muon/ m(*)
real*8 v(3), OM(3), step
integer*4 j, n_site
DO j = 1, n_site
OM(1) = m(j).omega(1)
OM(2) = m(j).omega(2)
OM(3) = m(j).omega(3)
OM = OM * step
v(1) = m(j).dir(1)
v(2) = m(j).dir(2)
v(3) = m(j).dir(3)
call rotation( v, OM )
m(j).dir(1) = v(1)
m(j).dir(2) = v(2)
m(j).dir(3) = v(3)
END DO
RETURN
END
!$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$
! ROTATION rotates a vector V around the vector O
!$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$
Subroutine rotation( v, o )
implicit none
real*8 v(3), o(3), uo(3), r(3), o_abs, cc, ss
o_abs = sqrt( sum( o * o ) )
IF ( o_abs .GT. 1D-08 ) THEN
uo = o / o_abs
cc = cos( o_abs )
ss = sin( o_abs )
r(1) = ( cc+uo(1)*uo(1)*(1-cc) ) * v(1) + &
& ( -uo(3)*ss+uo(1)*uo(2)*(1-cc) ) * v(2) + &
& ( uo(2)*ss+uo(1)*uo(3)*(1-cc) ) * v(3)
r(2) = ( uo(3)*ss+uo(1)*uo(2)*(1-cc) ) * v(1) + &
& ( cc+uo(2)*uo(2)*(1-cc) ) * v(2) + &
& ( -uo(1)*ss+uo(2)*uo(3)*(1-cc) ) * v(3)
r(3) = ( -uo(2)*ss+uo(1)*uo(3)*(1-cc) ) * v(1) + &
& ( uo(1)*ss+uo(2)*uo(3)*(1-cc) ) * v(2) + &
& ( cc+uo(3)*uo(3)*(1-cc) ) * v(3)
v = r
END IF
RETURN
END

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<html>
<body>
<pre>
<h1>Build Log</h1>
<h3>
--------------------Configuration: dynamics - Win32 Debug--------------------
</h3>
<h3>Command Lines</h3>
Creating command line "link.exe kernel32.lib /nologo /subsystem:console /incremental:no /pdb:"Debug/dynamics.pdb" /debug /machine:I386 /out:"Debug/dynamics.exe" /pdbtype:sept .\Debug\dynamics.obj "
<h3>Output Window</h3>
Linking...
<h3>Results</h3>
dynamics.exe - 0 error(s), 0 warning(s)
</pre>
</body>
</html>

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!
! Program to index old files
!
character*4 file_index
character*80 calculation, dummy
character*48 g_t
character*32 his
integer ifile, i,j
!
ifile = 0
!
1 CONTINUE
200 write(6,201)
201 format(' '/' Give name of the calculation > ', \)
read(5,'(a60)') calculation
IF ( calculation(1:1) .EQ. ' ' ) STOP ' Stopped by operator '
l_calc = index( calculation, ' ') - 1
!
open(1,file=calculation(1:l_calc)//'.inp',status='old',action='read',err=200 )
open(3,file=calculation(1:l_calc)//'.g_t',status='old',action='read')
open(4,file=calculation(1:l_calc)//'.his',status='old',action='read')
!
read(1,'(a80)') comment
read(4,'(a80)') dummy
!
300 read(1,'(a80)',end=900) dummy
ifile = ifile + 1 ! increase outputfile number
write(file_index,'(''_'',i3)') ifile ! generate file_name
DO j = 2, 4
IF (file_index(j:j) .EQ. ' ' ) file_index(j:j) = '0'
END DO
!
write(6,*) ' file index = ', file_index
!
open(8,file=calculation(1:l_calc)//file_index//'.g_t',status='unknown',action='write')
open(9,file=calculation(1:l_calc)//file_index//'.his',status='unknown',action='write')
!
DO j = 1, 1000
read(3,'(a48)',end=305) g_t
write(8,'(a48)') g_t
END DO
305 close(8)
!
310 read(4,'(a32)',end=390) his
IF (his(2:2) .EQ. '-') goto 390
write(9,'(a32)') his
GOTO 310
!
390 close(9)
GOTO 300
!
! finish
!
900 close(1)
close(3)
close(4)
Write(6,*) ' end of *.inp file '
Write(6,*) ' '
GOTO 200
END

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# Microsoft Developer Studio Project File - Name="index" - Package Owner=<4>
# Microsoft Developer Studio Generated Build File, Format Version 6.00
# ** DO NOT EDIT **
# TARGTYPE "Win32 (x86) Console Application" 0x0103
CFG=index - Win32 Debug
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!MESSAGE "index - Win32 Debug" (based on "Win32 (x86) Console Application")
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# Begin Project
# PROP AllowPerConfigDependencies 0
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F90=df.exe
RSC=rc.exe
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# PROP BASE Use_MFC 0
# PROP BASE Use_Debug_Libraries 1
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# ADD CPP /nologo /W3 /Gm /GX /ZI /Od /D "WIN32" /D "_DEBUG" /D "_CONSOLE" /D "_MBCS" /YX /FD /GZ /c
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BSC32=bscmake.exe
# ADD BASE BSC32 /nologo
# ADD BSC32 /nologo
LINK32=link.exe
# ADD BASE LINK32 kernel32.lib /nologo /subsystem:console /debug /machine:I386 /pdbtype:sept
# ADD LINK32 kernel32.lib /nologo /subsystem:console /incremental:no /debug /machine:I386 /pdbtype:sept
!ENDIF
# Begin Target
# Name "index - Win32 Release"
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# Begin Group "Source Files"
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<html>
<body>
<pre>
<h1>Build Log</h1>
<h3>
--------------------Configuration: index - Win32 Release--------------------
</h3>
<h3>Command Lines</h3>
Creating command line "link.exe kernel32.lib /nologo /subsystem:console /incremental:no /pdb:"Release/index.pdb" /machine:I386 /out:"Release/index.exe" ".\Release\index old files.obj" "
<h3>Output Window</h3>
Linking...
<h3>Results</h3>
index.exe - 0 error(s), 0 warning(s)
</pre>
</body>
</html>

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! Program to simulate thin film spinglasses.
!
! Ge Nieuwenhuys, June, 2002, Written as Ising Metropolis program
! October 2005, Rewritten as Heisenberg Zero-Temperature
! October 17, 2005 Bug in direct access file "removes" by
! oversizing the recordlength
!
! October 12: periodic boundary conditions in y- z plane
! October 14: random number start randomly (based on clock) for
! batch calculations.
! October 14: output-file-names are automatically indexed.
!
! Spins are located on a fcc lattice
!
! nspin number of spins
! nsp number of spins asked
! d thickness
! a lattice constant
! ah half of lattice constant
!
Use DFPORT ! library only needed for obtaining CPU-time
Use DFLIB
!
parameter ( max_spins = 100000 )
!
structure /spin/
integer*4 x,y,z
real*8 c(3)
end structure
!
structure /inter/
integer si
real*8 val
end structure
!
integer*4 j,k,l,m,n, nsp, nspin, nat, steps_per_spin, mh, ix, iy, iz
integer*4 l_calc, ifile, iseed
record /spin/ s(max_spins)
record /inter/ i(100,max_spins)
real*8 d, concentration, c, dd(max_spins), rkky, norm, p(3), k_F
real*8 b_ext(3), b_ext_K(3), moment, T_glass, mag(3)
character*1 answer
character*80 calculation, line
logical open_inp
character*8 dddd, tttt, zone
character*4 file_index
integer dt(8)
real*4 runtime(2), start_time, end_time
!
! initialization
!
val = 0
a = .407 ! nm, lattice parameter for Au
k_F = 12.0 ! 1/nm, Fermi wavevector for Au
moment = 2.2 ! mu_B, moment of the impurity spins
b_ext(1) = 0.01
b_ext(2) = 0.0
b_ext(3) = 0.0 ! extrenal field of 100 gauss in x-direction
T_glass = 15.0 ! glass_temperature in Kelvin
ah = a / 2.0
iseed = 1234567
!
Write(6,*) '-----------------------------------------------------'
Write(6,*) '| SPIN-GLASS GROUNDSTATE SIMULATION |'
Write(6,*) '| Version October 17, 2005 |'
Write(6,*) '| |'
Write(6,*) '| This program simulates a spin-glass groundstate |'
Write(6,*) '| using the method as described by |'
Write(6,*) '| Walstedt and Walker, Phys. Rev. B22 (1980) 3816 |'
Write(6,*) '| |'
Write(6,*) '| The program can be used in batch mode by |'
Write(6,*) '| supplying the name of the calculation |'
Write(6,*) '| (Enter will start the online mode) |'
Write(6,*) '| |'
Write(6,*) '| In de batch-mode the parameters will be read from |'
Write(6,*) '| <calculation>.inp |'
Write(6,*) '| A comment on the first line and then on |'
Write(6,*) '| each line of this file |'
Write(6,*) '| number of spins, |'
Write(6,*) '| thickness of sample [nm], |'
Write(6,*) '| lattice parameter [nm], |'
Write(6,*) '| Fermi wave number [nm^-1] |'
Write(6,*) '| concentration of spins [at.%], |'
Write(6,*) '| glass temperature [K], |'
Write(6,*) '| magnetic moment [mu_B], |'
Write(6,*) '| external magnetic field (3 components) [tesla] |'
Write(6,*) '| number of iterations |'
Write(6,*) '| |'
Write(6,*) '| <calculation> can be entered as a |'
Write(6,*) '| commandline parameter |'
Write(6,*) '-----------------------------------------------------'
!
! Ask name of calculation (and read if in batch mode )
!
!
! files :
!
open(9,file='u:\simulations\counter.his',status='old')
read(9,*) ifile ! initialize outputfile counter
!
IF ( iargc() .GT. 0 ) THEN
call getarg(1, calculation)
Write(6,*) ' Calculation taken from commandline > ',calculation
ELSE
777 write(6,778)
778 format(' '/' Give name of the calculation > ', \)
read(5,'(a80)') calculation
END IF
!
IF ( calculation(1:1) .NE. ' ' ) THEN
l_calc = index( calculation, ' ') - 1
open(1,file=calculation(1:l_calc)//'.inp', status='old', action='read', err=777)
open(2,file=calculation(1:l_calc)//'.out', status='unknown', action='write')
END IF
!
inquire(1,opened=open_inp)
IF (open_inp) read(1,'(a80)') comment
!
open(9,file='u:\simulations\counter.sgl',status='old')
read(9,*) ifile
!
888 IF (open_inp) THEN ! new calculation
889 ifile = ifile + 1 ! increase outputfile number
rewind(9)
write(9,*) ifile ! store for next program
write(file_index,'(''_'',i3)') ifile ! generate file_name
DO j = 2, 4
IF (file_index(j:j) .EQ. ' ' ) file_index(j:j) = '0'
END DO
!
! Although the length of the record /spin/ is 3*4 + 3*8 = 36, the length had to be
! set to 40, otherwise the writing went wrong (s.c(3) always, except for the last
! equal to zero
!
open(3,file=calculation(1:l_calc)//file_index//'.sgl',status='unknown', &
& access='direct',form='binary',recl=40)
!
890 read(1,'(a80)',end=999) line
IF ( line(1:1) .EQ. '!' ) THEN
write(6,'(a)') line
GOTO 890
ELSE
read(line,*,err=998,end=999) nsp, d, a, k_F, concentration, &
& T_glass, moment, b_ext, &
& steps_per_spin
END IF
!
! Initialize randomnumber generator "randomly"
!
call date_and_time( dddd, tttt, zone, dt )
DO j = 1, dt(8) ! number milliseconds on the clock
dummy = rand(iseed)
END DO
!
ELSE
!
! Ask size of the system
!
1 write(6,2)
2 format( ' How many spins ? '\)
read(5,*,err=1) nsp
IF ( nsp .LE. 0 ) STOP ' Programm terminated by operator '
IF ( nsp .GT. max_spins ) GOTO 1
!
3 write(6,4)
4 format( ' What thickness [nm] ? '\)
read(5,*,err=3) d
!
5 write(6,6)
6 format( ' Which concentration [at.%] ? '\)
read(5,*,err=5) concentration
7 write(6,8)
8 format(' Give the T_glass and the magnetic moment > '\)
read(5,*,err=7) T_glass, moment
END IF
!
! end of getting all parameters
!
c = concentration / 100
!
! Calculate the magnetic field energy in Kelvin
!
b_ext_K = moment * (0.927 / 1.38) * b_ext
!
start_time = dtime(runtime) ! record the starttime
!
! Calculate the 'rounded' number of spins for a lattice n*m*m for
! the given concentration
!
n = floor( d / ah )
nat = floor( nsp / c )
m = floor( sqrt( 2.0 * float(nat) / float(n) ) )
mh = m / 2
nat = m * m * n / 2
nspin = floor( nat * c )
!
write(6,*) ' n = ', n,' m = ', m
write(6,*) ' nat = ', nat
write(6,*) ' nspin = ', nspin
!
write(2,*) ' n = ', n,' m = ', m
write(2,*) ' nat = ', nat
write(2,*) ' nspin = ', nspin
!
! Place the spins on the lattice
!
nspin = 0
DO j = 0, n-1
DO k = 0, m-1
DO l = 0, m-1
IF ( mod(j+k+l,2) .EQ. 0 ) THEN
IF ( ran(iseed) .LT. c ) THEN
nspin = nspin + 1
s(nspin).x = j
s(nspin).y = k
s(nspin).z = l
END IF
END IF
END DO
END DO
END DO
!
! Calculate the 100 shortest distances
!
write(6,*) ' '
write(6,*) ' '
!
DO j = 1, nspin
write(6,9) j, char(13)
9 format(' Considering spin ', i5, a1,\)
DO k = 1, nspin
IF ( k .EQ. j ) THEN
dd(k) = 1e10
ELSE
ix = s(j).x - s(k).x
iy = s(j).y - s(k).y
IF ( iy .LT. -mh ) iy = iy + m ! periodic boundary along y-axis
IF ( iy .GT. mh ) iy = iy - m
iz = s(j).z - s(k).z
IF ( iz .LT. -mh ) iz = iz + m ! periodic boundary along z-axis
IF ( iz .GT. mh ) iz = iz - m
dd(k) = (ix*ix + iy*iy + iz*iz)
END IF
END DO
!
DO ii = 1, 100
dd_min = 1E+10
DO k = 1, nspin
IF ( dd(k) .LT. dd_min ) THEN
l = k
dd_min = dd(k)
END IF
END DO
i(ii,j).si = l
i(ii,j).val = ah * sqrt(dd(l))
dd(l) = 1e10
END DO
!
! translate distance into interaction strength
!
DO ii = 1, 100
i(ii,j).val = rkky( i(ii,j).val, k_F, T_glass )
END DO
!
END DO
!
end_time = dtime(runtime)
write(6,*) ' Finally, nspin = ', nspin,' in ', end_time - start_time,' seconds '
write(2,*) ' Finally, nspin = ', nspin,' in ', end_time - start_time,' seconds '
!
! Initialize the spins
!
start_time = dtime(runtime)
!
DO j = 1, nspin
DO k = 1, 3
s(j).c(k) = 2.0*ran(iseed) - 1.0
END DO
norm = sqrt( sum( s(j).c * s(j).c ) )
s(j).c = s(j).c / norm
END DO
!
! Calculated the energy and magnetization
!
97 e = 0.0
mag = 0.0
!
DO j = 1, nspin
p = 0.0
DO ii = 1, 100
p = p + i(ii,j).val * s(i(ii,j).si).c
END DO
e = e + sum( p * s(j).c ) + sum( b_ext_K * s(j).c )
mag = mag + s(j).c
END DO
!
end_time = dtime(runtime)
!
Write(6,971) mag / float(nspin)
Write(2,971) mag / float(nspin)
971 format(' Magnetization = ',3F8.4)
Write(6,972) e / float(nspin), end_time - start_time
Write(2,972) e / float(nspin), end_time - start_time
972 format( ' Energy = ', E14.4, ' after ', f8.2, ' seconds ' )
!
! Now start the serious running
!
91 IF ( .NOT. open_inp ) THEN
98 write(6,99)
99 format(' Give the number of steps per spin [0: new glass] > '\)
read(5,*,err=98) steps_per_spin
IF ( steps_per_spin .LE. 0 ) GOTO 777
END IF
!
start_time = dtime(runtime) ! record the starttime
write(6,*) ' '
Write(6,*) ' ' ! to make space for the hashes
!
! Now comes the real hard work !!!!!!!!!!!
!
DO mon = 1, steps_per_spin
DO j = 1, nspin
e = 0.0
p = 0.0
DO ii = 1, 100
p = p + i(ii,j).val * s(i(ii,j).si).c
END DO
p = p + b_ext_K
norm = sqrt( sum( p * p ) )
p = p / norm
s(j).c = p
END DO
IF ( mod(mon,100) .EQ. 0 ) idummy = putc('#')
END DO
!
876 write(6,*) ' '
write(6,*) ' '
write(3,rec=1) n,m,nspin,a,moment,T_glass
write(3,rec=2) concentration,b_ext,steps_per_spin
DO ispin = 1, nspin
write(3,rec=ispin+2) s(ispin)
END DO
close(3)
!
IF ( open_inp ) THEN
DO j = 1, nspin
p = 0.0
DO ii = 1, 100
p = p + i(ii,j).val * s(i(ii,j).si).c
END DO
e = e + sum( p * s(j).c ) + sum( b_ext_K * s(j).c )
mag = mag + s(j).c
END DO
!
end_time = dtime(runtime)
!
Write(6,971) mag / float(nspin)
Write(2,971) mag / float(nspin)
Write(6,972) e / float(nspin), end_time - start_time
Write(2,972) e / float(nspin), end_time - start_time
GOTO 888
ELSE
GOTO 97
END IF
!
998 STOP 'ERROR IN INPUT FILE '
!
999 STOP 'stopped at end of input'
!
END
!
!
REAL*8 function RKKY(x, k_F, T_glass)
real*8 x, k_F, T_glass, xx
!
! calculates the RKKY interaction,
! Te factor of one thousand makes takes care that the RKKY still only
! has to be multiplied by the glass-temperature.
!
xx = 2.0 * k_F * x
rkky = 1.0D+03 * T_glass * ( xx * cos(xx) - sin(xx) ) /(xx*xx*xx*xx)
!
RETURN
END

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19
make spinglass/make spinglass.plg Executable file
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<html>
<body>
<pre>
<h1>Build Log</h1>
<h3>
--------------------Configuration: make spinglass - Win32 Debug--------------------
</h3>
<h3>Command Lines</h3>
Creating command line "link.exe kernel32.lib /nologo /subsystem:console /incremental:no /pdb:"Debug/make_spinglass.pdb" /debug /machine:I386 /out:"Debug/make_spinglass.exe" /pdbtype:sept ".\Debug\Zero Temperature.obj" "
<h3>Output Window</h3>
Linking...
<h3>Results</h3>
make_spinglass.exe - 0 error(s), 0 warning(s)
</pre>
</body>
</html>

89
monte_carlo.dsw Executable file
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BIN
monte_carlo.ncb Executable file
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BIN
monte_carlo.opt Executable file
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BIN
test/Debug/DF60.PDB Executable file
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91
test/test-1.f90 Executable file
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!----------------------------------------------------------------------------------------
! test for precession, ge nieuwenhuys, Oktober 25, 2005
!----------------------------------------------------------------------------------------
!
! The initial muon direction is given by the unit vector emu, the magnetic field
! is b (vector) and the observer (positroncounter) is supposed to be in the
! direction of the unit-vector observer.
!
USE DFLIB
!
real*8 b(3), eb(3), emu(3), gyro(3), azi(3), length_b, length_gyro, length_azi
real*8 observer(3), amplitude, help(3), cos_phase, phase
real*8 length, saclar_pruduct, length_vector_product
1 write(6,2)
2 format(' Give initial muon > '\)
read(5,*,err=1) emu
emu = emu / length(emu)
3 write(6,4)
4 format(' Give field > '\)
read(5,*,err=3) b
length_b = length( b )
IF ( length_b .LT. 0.001 ) GOTO 1
5 write(6,6)
6 format(' Give observer > '\)
read(5,*,err=5) observer
IF ( length(observer) .LT. 0.01 ) GOTO 3
observer = observer / length( observer)
!
eb = b / length_b ! unit vector along b
length_azi = scalar_product( emu, eb ) ! length of azimuth of cone
azi = length_azi * eb ! vector with length parallel to field
length_gyro = length_vector_product( emu, eb ) ! length of the radius of base circle
gyro = emu - azi ! that radius as vector at t = 0
amplitude = length_vector_product( observer, eb ) ! the projection of the radius on the
! direction of the observer.
!
! Spin will rotate around the field, and start -of course- from the initial spin direction.
! So the radial vector at t=0 equals emu - azi, while the amplitude is the length
! of the vector product observer, field. That means that the cosine of the phase angle
! is the projection of gyro on the observer direction divided by the amplitude.
!
IF ( abs( amplitude ) .GT. 1D-09 ) THEN
cos_phase = scalar_product( gyro, observer ) / amplitude
ELSE
cos_phase = 1.0
END IF
!
phase = acos( cos_phase )
!
write(6,'(a,3f10.5)') ' emu = ', emu
write(6,'(a,3f10.5)') ' eb = ', eb
write(6,'(a,1f10.5)') ' length_azi = ', length_azi
write(6,'(a,3f10.5)') ' azi = ', azi
write(6,'(a,1f10.5)') ' length_gyro= ', length_gyro
write(6,'(a,3f10.5)') ' gyro = ', gyro
write(6,'(a,1f10.5)') ' amplitude = ', amplitude
write(6,'(a,1f10.5)') ' cos_phase = ', cos_phase
write(6,'(a,1f10.5)') ' phase = ', phase
write(6,*) ' '
!
GOTO 5
!
END
!
real*8 FUNCTION length( v )
real*8 v(3)
length = sqrt( sum( v * v ) )
RETURN
END
!
real*8 FUNCTION scalar_product( v, w )
real*8 v(3), w(3)
scalar_product = sum( v * w )
RETURN
END
!
real*8 FUNCTION length_vector_product( v, w )
real*8 v(3), w(3), vp(3), length
call vector_product( vp, v, w )
length_vector_product = length( vp )
RETURN
END
!
SUBROUTINE vector_product( vp, v, w )
real*8 v(3), w(3), vp(3)
vp(1) = v(2) * w(3) - v(3) * w(2)
vp(2) = v(3) * w(1) - v(1) * w(3)
vp(3) = v(1) * w(2) - v(2) * w(1)
RETURN
END

62
test/test-2.f90 Executable file
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!----------------------------------------------------------------------------------------
! test for precession, ge nieuwenhuys, Oktober 25, 2005
!----------------------------------------------------------------------------------------
!
! The initial muon direction is given by the unit vector emu, the magnetic field
! is b (vector) and the observer (positroncounter) is supposed to be in the
! direction of the unit-vector observer.
!
USE DFLIB
!
real*8 b(3), eb(3), emu(3), gyro(3), azi(3), length_b, length_gyro, length_azi
real*8 observer(3), amplitude, help(3), cos_phase, phase, g_t_x, g_t_y, g_t_z, omega
real*8 length, saclar_pruduct, length_vector_product
1 write(6,2)
2 format(' Give initial muon > '\)
read(5,*,err=1) emu
emu = emu / length(emu)
3 write(6,4)
4 format(' Give field > '\)
read(5,*,err=3) b
length_b = length( b )
IF ( length_b .LT. 0.001 ) GOTO 1
!
open(1,file='e:\simulations\rotatie.dat',status='unknown')
eb = b / length_b
omega = 135. * 6.28 * length_b
!
DO i = 1, 100
!
t = float(i-1) * 0.01
!
c = cos( omega * t )
s = sin( omega * t )
!
g_t_x = ( c + eb(1)*eb(1)*(1-c) ) * emu(1) + &
& ( eb(1)*eb(2)*(1-c)-eb(3)*s ) * emu(2) + &
& ( eb(2)*s+eb(1)*eb(3)*(1-c) ) * emu(3)
!
g_t_y = ( eb(3)*s+eb(1)*eb(2)*(1-c) ) * emu(1) + &
& ( c + eb(2)*eb(2) * (1-c) ) * emu(2) + &
& ( -eb(1)*s+eb(2)*eb(3)*(1-c)) * emu(3)
!
g_t_z = ( -eb(2)*s+eb(1)*eb(3)*(1-c)) * emu(1) + &
& ( eb(1)*s+eb(2)*eb(3)*(1-c)) * emu(2) + &
& ( c+eb(3)*eb(3)*(1-c) ) * emu(3)
!
write(1,'(4E18.6)') t, g_t_x, g_t_y, g_t_z
!
END DO
!
Close(1)
GOTO 3
!
END
!
real*8 FUNCTION length( v )
real*8 v(3)
length = sqrt( sum( v * v ) )
RETURN
END
!

118
test/test.dsp Executable file
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# Microsoft Developer Studio Project File - Name="test" - Package Owner=<4>
# Microsoft Developer Studio Generated Build File, Format Version 6.00
# ** DO NOT EDIT **
# TARGTYPE "Win32 (x86) Console Application" 0x0103
CFG=test - Win32 Debug
!MESSAGE This is not a valid makefile. To build this project using NMAKE,
!MESSAGE use the Export Makefile command and run
!MESSAGE
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!MESSAGE
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!MESSAGE by defining the macro CFG on the command line. For example:
!MESSAGE
!MESSAGE NMAKE /f "test.mak" CFG="test - Win32 Debug"
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!MESSAGE
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!MESSAGE "test - Win32 Debug" (based on "Win32 (x86) Console Application")
!MESSAGE
# Begin Project
# PROP AllowPerConfigDependencies 0
# PROP Scc_ProjName ""
# PROP Scc_LocalPath ""
CPP=cl.exe
F90=df.exe
RSC=rc.exe
!IF "$(CFG)" == "test - Win32 Release"
# PROP BASE Use_MFC 0
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# PROP BASE Output_Dir "Release"
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# ADD RSC /l 0x409 /d "NDEBUG"
BSC32=bscmake.exe
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# ADD BSC32 /nologo
LINK32=link.exe
# ADD BASE LINK32 kernel32.lib /nologo /subsystem:console /machine:I386
# ADD LINK32 kernel32.lib /nologo /subsystem:console /machine:I386
!ELSEIF "$(CFG)" == "test - Win32 Debug"
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# ADD F90 /check:bounds /compile_only /debug:full /nologo /traceback /warn:argument_checking /warn:nofileopt
# ADD BASE CPP /nologo /W3 /Gm /GX /ZI /Od /D "WIN32" /D "_DEBUG" /D "_CONSOLE" /D "_MBCS" /YX /FD /GZ /c
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BSC32=bscmake.exe
# ADD BASE BSC32 /nologo
# ADD BSC32 /nologo
LINK32=link.exe
# ADD BASE LINK32 kernel32.lib /nologo /subsystem:console /debug /machine:I386 /pdbtype:sept
# ADD LINK32 kernel32.lib /nologo /subsystem:console /incremental:no /debug /machine:I386 /pdbtype:sept
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24
test/test.f90 Executable file
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! test.f90
!
! FUNCTIONS:
! test - Entry point of console application.
!
! Example of displaying 'Hello World' at execution time.
!
!****************************************************************************
!
! PROGRAM: test
!
! PURPOSE: Entry point for 'Hello World' sample console application.
!
!****************************************************************************
program test
implicit none
print *, 'Hello World'
end program test

19
test/test.plg Executable file
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<html>
<body>
<pre>
<h1>Build Log</h1>
<h3>
--------------------Configuration: test - Win32 Release--------------------
</h3>
<h3>Command Lines</h3>
Creating command line "link.exe kernel32.lib /nologo /subsystem:console /incremental:no /pdb:"Release/test.pdb" /machine:I386 /out:"Release/test.exe" ".\Release\test-2.obj" "
<h3>Output Window</h3>
Linking...
<h3>Results</h3>
test.exe - 0 error(s), 0 warning(s)
</pre>
</body>
</html>

60
thinfilm/0.4 2.0 Executable file
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------------------------------------------------------------------------------
u:\simulations\output_5.txt
------------------------------------------------------------------------------
Calculation started 2005- 9-29 at 15:32
------------------------------------------------------------------------------
sample = 5.0 nanometer thick, and 30.0 nanometer wide.
concentration = 2.0 at. %
anisotropy = F
number of muons = 5000
number of spins = 1
average field = -0.597E-06 -0.612E-06 0.236E-06 tesla
second moment = 0.584E-05 0.472E-05 0.363E-05 tesla
cpu_time = -0.313E-01 seconds
------------------------------------------------------------------------------
u:\simulations\output_5.txt
------------------------------------------------------------------------------
Calculation started 2005- 9-29 at 15:32
------------------------------------------------------------------------------
sample = 5.0 nanometer thick, and 50.0 nanometer wide.
concentration = 2.0 at. %
anisotropy = F
number of muons = 5000
number of spins = 4
average field = -0.448E-05 0.175E-07 0.759E-06 tesla
second moment = 0.317E-04 0.236E-04 0.221E-04 tesla
cpu_time = -0.156E-01 seconds
------------------------------------------------------------------------------
u:\simulations\output_5.txt
------------------------------------------------------------------------------
Calculation started 2005- 9-29 at 15:32
------------------------------------------------------------------------------
sample = 5.0 nanometer thick, and 15.0 nanometer wide.
concentration = 2.0 at. %
anisotropy = F
number of muons = 5000
number of spins = 3
average field = 0.780E-05 0.826E-06 -0.503E-05 tesla
second moment = 0.228E-04 0.128E-04 0.193E-04 tesla
cpu_time = 0.000E+00 seconds
------------------------------------------------------------------------------
u:\simulations\output_5.txt
------------------------------------------------------------------------------
Calculation started 2005- 9-29 at 15:32
------------------------------------------------------------------------------
sample = 5.0 nanometer thick, and 10.0 nanometer wide.
concentration = 2.0 at. %
anisotropy = F
number of muons = 5000
number of spins = 1
average field = -0.323E-05 -0.223E-05 0.446E-05 tesla
second moment = 0.483E-05 0.404E-05 0.583E-05 tesla
cpu_time = 0.000E+00 seconds

644
thinfilm/field_calculation.f90 Executable file
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! Program to calculate dipolar fields in spinglasses,
! their distribution and the depolarization of the muon
!
! Ge Nieuwenhuys, March, September, October 2005
!
! October 12: periodic boundary conditions in y- z plane
! October 14: random number start randomly (based on clock) for
! batch calculations.
! October 14: output-file-names are automatically indexed.
! October 17: oversized the recordlength of the direct-accessfile for
! unknown, but apparently essential reasons.
!
! Spins are located on a fcc lattice
!
! nspin number of spins
! nsp number of spins asked
! d thickness
! a lattice constant
! ah half of lattice constant
!
Use DFPORT ! library only needed for obtaining CPU-time
Use DFLIB
!
! Structure to store the position (as lattice site-indexes)
! and the direction-cosines of each spin.
!
structure /spin/
integer*4 x,y,z
real*8 dir(3)
end structure
!
! Declarations, maximumnumber of spins: max_spins, maxd is the maximum number of
! unitcell-distance for which the spin in included in the calculation
!
parameter( max_spins = 3000000, & ! maximum number of magnetic moments
& gyro = 135.5, & ! gyromagnetic ratio of muon
& twpi = 6.2831, & ! two times Pi
& radius = 2.0, & ! maxinum distance [nm] for
! the dipole-field will be calculated
& range = 10.0, & ! maximum absolute value of the field expected
& mrange = 4000, & ! range of the integer histograms
& nrange = 80 ) ! range of the normalized histograms
!
character*10 dddd, tttt, zone
character*4 file_index
integer*4 dt(8), ifile, l_calc
character*80 comment, calculation, line
logical in_open, out_open, g_t_open, his_open, sgl, sgl_open
integer*4 j,k,l,m,n, nsp, nspin, nat, id, ihist(3,-mrange:mrange)
integer*4 iseed, maxfield, minfield, ihis, ibin, nd1, nd2, kd, ld, mh
record /spin/ s(max_spins)
real*8 d, concentration, c, dd(max_spins), w, depth1, depth2
real*8 px(max_spins),py(max_spins), pz(max_spins)
real*8 b(3), factor, moment, help, r_3, r_5, r(3), p_r, sq_3, h(3)
real*8 fraction, norm, aver_b(3), sigma_b(3), delta(3), anisotropy, b_ext(3)
real*8 g_t(3,0:999), omega, b_abs, b_sq, ca_sq, his, radiussq
real*4 runtime(2), start_time, end_time
real*8 eb(3), emu(3), cc, ss, theta, phi
!
Write(6,*) ' '
Write(6,*) ' ---------------------------------------------------------------------'
Write(6,*) ' | Program field-calculation of muons due to random static spins |'
Write(6,*) ' | Version of October 31, 2005 |'
Write(6,*) ' | |'
Write(6,*) ' | Input can also be read from an input file that should be named |'
Write(6,*) ' | <calculation>.inp and contain: |'
Write(6,*) ' | |'
Write(6,*) ' | ext. field(3) ,thickness, width, c, number_of_muons, |'
Write(6,*) ' | lattice-constant [nm], magnetic moment [mu_B], |'
Write(6,*) ' | initial-muon-direction(theta, phi)[degrees], |'
Write(6,*) ' | (muon-positions from) depth1, (to) depth2 [nm], |'
Write(6,*) ' | anisotropy [isotropic=1, planar <1, axial >1 |'
Write(6,*) ' | (neg: ferromagnetic along the |'
Write(6,*) ' | x - axis (anisotropy = -1.0) |'
Write(6,*) ' | y - axis (anisotropy = -2.0) |'
Write(6,*) ' | z - axis (anisotropy = -3.0) |'
Write(6,*) ' | |'
Write(6,*) ' | O R |'
Write(6,*) ' | |'
Write(6,*) ' | name of the <spin-glass>.sgl file produced by |'
Write(6,*) ' | MAKE SPINGLASS (starting on the first position), |'
Write(6,*) ' | number_of_muons, |'
Write(6,*) ' | initial-muon-direction(theta, phi)[degrees], |'
Write(6,*) ' | (muon-positions from) depth1, (to) depth2 [nm], |'
Write(6,*) ' | |'
write(6,*) ' | Lines starting with ! (first position) are treated as comments. |'
Write(6,*) ' | <calculation> can be issued as a commandline parameter |'
Write(6,*) ' ---------------------------------------------------------------------'
!
! files :
!
open(9,file='\simulations\counter.his',status='old')
read(9,*) ifile ! initialize outputfile counter
!
! write(6,*) ' iargc = ', iargc()
IF ( iargc() .GT. 0 ) THEN
call getarg(1, calculation)
Write(6,*) ' Calculation taken from commandline > ',calculation
ELSE
200 write(6,201)
201 format(' '/' Give name of the calculation > ', \)
read(5,'(a60)') calculation
END IF
!
l_calc = index( calculation, ' ') - 1
!
IF ( l_calc .GT. 0 ) THEN
open(1,file=calculation(1:l_calc)//'.inp',status='old',action='read',err=200 )
open(2,file=calculation(1:l_calc)//'.out',status='unknown',action='write')
!
END IF
!
inquire(1, opened = in_open )
inquire(2, opened = out_open )
!
! initialization of randomumber generator
!
iseed = 1234567
!
! Get eventually other values from the iput file
!
111 IF (in_open) THEN
!
! Read everything from the input file, one line per calculation
!
ifile = ifile + 1 ! increase outputfile number
rewind(9)
write(9,*) ifile ! store for next program
write(file_index,'(''_'',i3)') ifile ! generate file_name
DO j = 2, 4
IF (file_index(j:j) .EQ. ' ' ) file_index(j:j) = '0'
END DO
!
open(3,file=calculation(1:l_calc)//file_index//'.g_t',status='unknown',action='write')
open(4,file=calculation(1:l_calc)//file_index//'.his',status='unknown',action='write')
!
inquire(3, opened = g_t_open )
inquire(4, opened = his_open )
!
112 read(1,'(a80)',end=999) line
IF ( ( line(1:1) .GE. 'a' .AND. line(1:1) .LE. 'z' ) .OR. &
& ( line(1:1) .GE. 'A' .AND. line(1:1) .LE. 'Z' ) ) THEN
l = index( line, ' ') - 1
write(6,*) line(1:l)
open(7,file=line(1:l)//'.sgl',status='old', &
& access='direct',form='binary',recl=40,action='read',err=998)
read(line(l+1:80),*,err=998,end=999) n_site, theta, phi, depth1, depth2
ELSE
IF ( line(1:1) .EQ. '!' ) THEN
write(2,'(a)') line
GOTO 112
ELSE
read(line,*,err=998,end=999) a, moment, b_ext, d, w, concentration, &
& n_site, theta, phi, depth1, depth2, anisotropy
END IF
END IF
!
! Initialize randomnumber generator "randomly"
!
call date_and_time( dddd, tttt, zone, dt )
DO i = 1, dt(8) ! number milliseconds on the clock
dummy = rand(iseed)
END DO
!
ELSE
!
! put standard values in the case of on-line calculation
! for the lattice (4 nm), moment (2 uB), external field (0,0,0) and
! initial_muon_spin in y-direction
!
!
a = 0.4 ! Assume 0.4 nanometer
moment = 2.0 ! Assume 2 Bohrmagneton per spin
b_ext = 0.0 ! No external field
emu = 0.0
emu(2) = 1.0 ! initial muon direction along y-axis
!
!
! Ask size of the system
!
3 write(6,4)
4 format( ' What thickness [nm] (0=stop) ? '\)
read(5,*,err=3) d
IF ( d .LT. 0.0 ) GOTO 3
IF ( d .EQ. 0.0 ) THEN
Write(6,*) ' '
STOP ' program terminated by operator'
END IF
!
5 write(6,6)
6 format( ' What width [nm] ? '\)
read(5,*,err=5) w
IF ( w .LE. 0.0 ) GOTO 5
depth1 = 0.0
depth2 = w
!
7 write(6,8)
8 format( ' Which concentration [at.%] ? '\)
read(5,*,err=7) concentration
IF ( concentration .LE. 0.0 ) GOTO 7
!
! Ask for the anisotropy.
! The random value of the direction cosin in the x-direction is multiplied
! by anisotropy before normalization
!
9 write(6,10)
10 format( ' The random value of the direction cosin in the x-direction'/ &
& ' is multiplied by anisotropy before normalization'/ &
& ' Anisotropy [isotrope == 1] ? '\)
read(5,*,err=9) anisotropy
!
20 write(6,21)
21 format( ' Give value of the external field (x=perp to film,'/ &
& ' y=initial_muon > '\)
read(5,*,err=20) b_ext
!
END IF ! end reading from input file / keyboard
!
!----------------------------------------------------------------------------------------
! Start calculation
!----------------------------------------------------------------------------------------
call date_and_time( dddd, tttt, zone, dt )
!
! If a spinglass has been simulated by MAKE SPINGLASS, then
! the <calculation>.sgl file will be read, ELSE a random
! glass will be generated here.
!
inquire(7, opened = sgl_open )
!
IF ( sgl_open ) THEN ! spin glass has been made
read(7,rec=1) n,m,nspin,a,moment,T_glass
read(7,rec=2) concentration,b_ext,steps_per_spin
DO ispin = 1, nspin
read(7,rec=ispin+2) s(ispin)
END DO
close(7)
!
ELSE ! spin glass has NOT been made
!
c = concentration / 100.0
!
! Calculate the 'rounded' number of spins for a lattice n*m*m for
! the given concentration.
! n is the number of atoms (half unitcells) perpendicular
! to the layer (== x-direction).
! m is the size of the layer in the y- ad z-direction
!
n = floor(2.0 * d / a ) + 2
m = floor(2.0 * w / a ) + 2
nat = m * m * n / 2
nspin = floor( nat * c )
!
IF (nspin .GE. max_spins ) THEN
Write(6,*) ' '
Write(6,*) ' Too many spins: ', nspin
IF ( out_open ) Write(2,*) ' Too many spins: ', nspin
GOTO 111
END IF
!
! Place the spins randomly on the fcc-lattice
! Run over a whole simple cubic lattice in steps
! of half of the fcc-unitcell.
! Then take care of the fcc-structure and
! decide whether or not to place a spin.
!
nspin = 0
!
DO j = 0, n-1
DO k = 0, m-1
DO l = 0, m-1
IF ( mod(j+k+l,2) .EQ. 0 ) THEN ! This takes care of the fcc structure.
IF ( ran(iseed) .LT. c ) THEN
nspin = nspin + 1
s(nspin).x = j
s(nspin).y = k
s(nspin).z = l
IF (anisotropy .GE. 0.0 ) THEN
!
! Give the spin an arbitrary direction
!
DO i = 1, 3
h(i) = 2.0D+00 * ran(iseed) - 1.0D+00
END DO
!
! The anisotropy is taken care off by
! multiplying the direction cosine in
! the x-direction with ANOSOTROPY
! before normalizing the direction cosines.
!
h(1) = anisotropy * h(1)
norm = sum( h * h )
h = h / sqrt( norm )
ELSE
h = 0.0
h(-int(anisotropy)) = 1.0
END IF
s(nspin).dir = h
!
END IF
END IF
END DO
END DO
END DO
!
! The sample has been grown now.
!
Write(6,*) ' '
Write(6,*) 'The sample has been grown, calculation can start'
Write(6,*) ' '
!
END IF ! Of reading ,calculation>.sgl or
! growing magnetic structure
!
! Now start the serious work.
!
! Use half of the lattice parameter as unit of length
!
ah = a / 2.0
!
! help for periodic boundary conditions
!
mh = m / 2
!
! the maximum distance squared in units of ah:
!
radiussq = radius * radius / ( ah * ah )
!
! Calculate factor to translate to the correct dimensions.
!
! factor is ( mu_o / 4 Pi ) * moment * mu_B / ( ah^3 )
! -- ALL in MKS units --
! so that the "field" can be calculated as
! 1/r^5 ( 3 * (s.dir *** r) * r - r^2 s.dir ),
! where s.dir is the unit vector to the direction of the magnetic moment,
! and *** stands for the dot-product.
!
factor = 1D-07 * moment * 9.2740019D-24 / ( ah*ah*ah * 1D-27 )
!
! see where the muons should go
!
nd1 = floor( depth1 / ah )
nd2 = floor( depth2 / ah )
IF ( mod( nd1 , 2 ) .EQ. 0 ) nd1 = nd1 + 1 ! nd1 should be odd
IF ( nd2 .LT. nd1 + 1 ) nd2 = nd1 + 1
!
! calculate unit vector along the initial muon-spin direction
!
emu(1) = sin( twpi * theta / 360.0 ) * cos( twpi * phi / 360.0)
emu(2) = sin( twpi * theta / 360.0 ) * sin( twpi * phi / 360.0)
emu(3) = cos( twpi * theta / 360.0 )
!
! Ask the number of sites to calculated, about 10,000 is reasonable
!
IF ( .NOT. in_open ) THEN ! read keyboard if no input file
!
write(6,*) ' total number of muon-sites :', (m-1)*(m-1)*(nd2-nd1+1) / 8
write(6,*) ' '
11 write(6,12)
12 format(' Give number of sites to be calculated > ' $)
read(5,*,err=11) n_site
!
END IF ! of reading keyboard
!
fraction = dble( float(n_site) / float( (m-1)*(m-1)*(nd2-nd1+1)/8 ))
!
! make some space
!
Write(6,*) ' '
Write(6,*) ' '
!
start_time = dtime(runtime) ! record the starttime
!
! Initialize the averages
!
ib = 0 ! index of field calculation
aver_b = 0 ! average of the field
sigma_b = 0 ! average of the field squared
hist = 0 ! histograms
g_t = 0.0 ! initialize the line
!
! Assume the muon to be in the center of the fcc-cube
!
DO j = nd1, nd2, 2
DO k = 1, m-1, 2
DO l = 1, m-1, 2
!
! These do-loops run over all sites, which is probably too much (time consuming)
! Therefore select randomly sufficient (see above) fraction of
! the possible muon sites and calculate the dipolar field.
!
IF ( ran(iseed) .LT. fraction ) THEN
!
! Calculate the field by running over all spins.
! In calculating the mutual distance, periodic boundaryconditions are applied
! in the y- and z-direction, but NOT in the x-direction, since that is supposed
! perpendicular to the film
!
! The field is only calculated when the distance is smaller then radius
!
b = 0
!
DO i = 1, nspin
r(1) = dble(float(j-s(i).x))
kd = k - s(i).y
IF ( kd .LT. -mh ) kd = kd + m ! periodic boundary condition
IF ( kd .GT. mh ) kd = kd - m ! periodic boundary condition
r(2) = dble(float(kd))
ld = l - s(i).z
IF ( ld .LT. -mh ) ld = ld + m ! periodic boundary condition
IF ( ld .GT. mh ) ld = ld - m ! periodic boundary condition
r(3) = dble(float(ld))
r_2 = sum( r * r )
!
IF ( r_2 .LE. radiussq ) THEN ! skip calculation if distance is too large
help = sqrt( r_2 )
r_3 = r_2 * help
r_5 = r_2 * r_3
h = s(i).dir
p_r = sum( h * r )
b = b + ( 3.0D+00 * p_r * r - r_2 * h ) / r_5
END IF
!
END DO
!
ib = ib + 1 ! count the sites calculated.
b = factor * b ! get correct dimensions
aver_b = aver_b + b ! add the field to the averages
sigma_b = sigma_b + b*b
!
!
! Count for histograms
!
DO ih = 1, 3
ival = int( float(mrange) * b(ih) / range + 0.5D+00 )
IF ( abs(ival) .LE. mrange ) ihist(ih,ival) = ihist(ih,ival) + 1
END DO
!
b = b + b_ext ! add external field
b_sq = sum( b * b ) ! square of the field
b_abs = sqrt( b_sq ) ! absolute value
eb = b / b_abs ! unit vector
omega = gyro * twpi * b_abs ! precession frequency
!
! Calculate the rotation of the muonspin for 1000 time-steps.
! The contribution to the asymmetry equals the components of the temporal
! muonspin, assuming the counters to be forward-backward, left-right ,and up-down,
! respectively.
!
DO it = 0, 999
t = 1.0D-02 * dble(float(it))
cc = cos( omega * t )
ss = sin( omega * t )
!
g_t(1,it) = g_t(1,it) + &
& ( cc+eb(1)*eb(1)*(1-cc)) * emu(1) + &
& ( -eb(3)*ss+eb(1)*eb(2)*(1-cc)) * emu(2) + &
& ( eb(2)*ss+eb(1)*eb(3)*(1-cc)) * emu(3)
!
g_t(2,it) = g_t(2,it) + &
& ( eb(3)*ss+eb(1)*eb(2)*(1-cc)) * emu(1) + &
& ( cc+eb(2)*eb(2)*(1-cc)) * emu(2) + &
& ( -eb(1)*ss+eb(2)*eb(3)*(1-cc)) * emu(3)
!
g_t(3,it) = g_t(3,it) + &
& ( -eb(2)*ss+eb(1)*eb(3)*(1-cc)) * emu(1) + &
& ( eb(1)*ss+eb(2)*eb(3)*(1-cc)) * emu(2) + &
& ( cc+eb(3)*eb(3)*(1-cc)) * emu(3)
!
END DO
!
IF ( mod(ib,1000) .EQ. 0 ) idummy = putc('#')
!
END IF ! decision on fraction of muon sites
END DO
END DO
END DO ! l, k, j loops
!
! Average over all calculaled sites.
!
norm = dble( float(ib))
aver_b = aver_b / norm
sigma_b = sqrt( (sigma_b - aver_b * aver_b ) / norm )
delta = gyro * sigma_b
g_t = g_t / norm
!
! Renormalize histograms
!
IF ( his_open ) THEN ! Should the histogram be calculated ??
Write(4,*) '-------------------------------------------------------'
!
! Check whether the maximum calculated field exceeds the range
!
IF ( ihist(1,-mrange) .EQ. 0 .AND. ihist(1,mrange) .EQ. 0 .AND. &
& ihist(2,-mrange) .EQ. 0 .AND. ihist(2,mrange) .EQ. 0 .AND. &
& ihist(3,-mrange) .EQ. 0 .AND. ihist(3,mrange) .EQ. 0 ) THEN
!
! determine the range of fields found
!
DO j = 1, 3
DO k = -mrange, mrange
IF ( ihist(j, k) .GT. 0 ) maxfield = k
IF ( ihist(j,-k) .GT. 0 ) minfield = -k
END DO
!
! adjust binning of histogram and write values
!
ibin = (maxfield - minfield) / nrange + 1
x = float(minfield) * range / float(mrange)
step = range * float(ibin) / float(mrange)
!
write(6,*) ' The field histogram vaues are: '
write(6,*) minfield, maxfield, ibin, x, step
!
DO i = minfield, maxfield, ibin
ihis = 0
DO k = 0, ibin-1
ihis = ihis + ihist(j,i+k)
END DO
his = float(ihis) / norm
Write(4,'(2E16.6)') x, his
x = x + step
END DO
!
Write(4,*) ' '
END DO
!
ELSE
Write(4,*) ' Fields exceed the maximum field for histogram calculation '
END IF
END IF ! Histogram calculation
!
end_time = dtime(runtime)
!
write(6,*) ' '
write(2,100) comment(1:73),(dt(j),j=1,3),(dt(j),j=5,8)
write(6,101) n*ah, m*ah
write(6,301) nd1*ah, nd2*ah
write(6,102) concentration
write(6,103) anisotropy, int(-anisotropy)
write(6,104) n_site
write(6,304) theta, phi
write(6,105) nspin
write(6,106) aver_b
write(6,107) sigma_b
write(6,108) delta
write(6,308) b_ext
write(6,109) end_time - start_time
!
! Look whether data have to be written to file
!
IF ( out_open ) THEN
write(2,100) comment(1:73),(dt(j),j=1,3),(dt(j),j=5,8)
write(2,101) n*ah, m*ah
write(2,301) nd1*ah, nd2*ah
write(2,102) concentration
write(2,103) anisotropy, int(-anisotropy)
write(2,104) n_site
write(2,304) theta, phi
write(2,105) nspin
write(2,106) aver_b
write(2,107) sigma_b
write(2,108) delta
write(2,308) b_ext
write(2,109) end_time - start_time
END IF
!
100 format(' '/' ',73('-')/' ',a73/' ',73('-')/ &
& ' Calculation started ',i5,'-',i2,'-',i2, &
& ' at ',2(i2,':'),i2,'.',i3/' ',73('-')/' ')
101 format(' sample = ', F6.1, ' nanometer thick, and ', F6.1, ' nanometer wide.')
102 format(' concentration = ', F12.1, ' at. %')
103 format(' anisotropy = ', E12.3,' (int) ',I2)
104 format(' number of muons = ', I12)
105 format(' number of spins = ', I12)
106 format(' average field = ', 3E12.3,' tesla')
107 format(' second moment = ', 3E12.3,' tesla')
108 format(' corres. delta = ', 3E12.3,' 1/microseconde')
109 format(' cpu_time = ', E12.3, ' seconds')
308 format(' ext. field = ', 3E12.3,' tesla')
301 format(' penetration from = ', F6.1,' to ',F6.1' nanometer.')
304 format(' initial muon spin, theta = ',f6.2,' phi = ', f6.2)
!
! Write G(t) if the file is open
!
500 IF ( g_t_open ) THEN
!
DO k = 0, 999
write(3,'(3E20.6)') (g_t(id,k),id=1,3) ! output
END DO
!
END IF
!
! Go back to read new parameters
!
GOTO 111
!
! On error in input_file
!
998 Write(6,*) ' '
Write(6,*) ' There is an error in the input file. '
IF ( out_open ) Write(2,*) ' There is an error in the input file. '
!
999 IF ( in_open ) close(1)
IF ( out_open ) close(2)
IF ( g_t_open ) close(3)
IF ( his_open ) close(4)
END
!
! End of program
!-------------------------------------------------------------------------------------------
!
! Functions and Subroutines
!
!-------------------------------------------------------------------------------------------
real*8 FUNCTION length( v )
real*8 v(3)
length = sqrt( sum( v * v ) )
RETURN
END
!
real*8 FUNCTION scalar_product( v, w )
real*8 v(3), w(3)
scalar_product = sum( v * w )
RETURN
END
!
real*8 FUNCTION length_vector_product( v, w )
real*8 v(3), w(3), vp(3), length
call vector_product( vp, v, w )
length_vector_product = length( vp )
RETURN
END
!
SUBROUTINE vector_product( vp, v, w )
real*8 v(3), w(3), vp(3)
vp(1) = v(2) * w(3) - v(3) * w(2)
vp(2) = v(3) * w(1) - v(1) * w(3)
vp(3) = v(1) * w(2) - v(2) * w(1)
RETURN
END

716
thinfilm/field_calculation_GaAs.f90 Executable file
View File

@ -0,0 +1,716 @@
! Program to calculate dipolar fields in spinglasses,
! their distribution and the depolarization of the muon
!
! Ge Nieuwenhuys, March, September, October 2005
!
! October 12: periodic boundary conditions in y- z plane
! October 14: random number start randomly (based on clock) for
! batch calculations.
! October 14: output-file-names are automatically indexed.
! October 17: oversized the recordlength of the direct-accessfile for
! unknown, but apparently essential reasons.
!
! Spins are located on a fcc lattice
!
! nspin number of spins
! nsp number of spins asked
! d thickness
! a lattice constant
! ah half of lattice constant
!
Use DFPORT ! library only needed for obtaining CPU-time
Use DFLIB
!
! Structure to store the position (as lattice site-indexes)
! and the direction-cosines of each spin.
!
structure /spin/
integer*4 x,y,z
real*8 dir(3)
end structure
!
! Declarations, maximumnumber of spins: max_spins, maxd is the maximum number of
! unitcell-distance for which the spin in included in the calculation
!
parameter( max_spins = 3000000, & ! maximum number of magnetic moments
& gyro = 135.5, & ! gyromagnetic ratio of muon
& twpi = 6.2831, & ! two times Pi
& radius = 2.0, & ! maxinum distance [nm] for
! the dipole-field will be calculated
& range = 10.0, & ! maximum absolute value of the field expected
& mrange = 4000, & ! range of the integer histograms
& nrange = 80 ) ! range of the normalized histograms
!
character*10 dddd, tttt, zone
character*4 file_index
integer*4 dt(8), ifile, l_calc, bond
character*80 comment, calculation, line
logical in_open, out_open, g_t_open, his_open, sgl, sgl_open
integer*4 j,k,l,m,n, nsp, nspin, nat, id, ihist(3,-mrange:mrange)
integer*4 iseed, maxfield, minfield, ihis, ibin, nd1, nd2, kd, ld, mh
record /spin/ s(max_spins)
real*8 d, concentration, c, dd(max_spins), w, depth1, depth2
real*8 px(max_spins),py(max_spins), pz(max_spins)
real*8 b(3), factor, moment, help, r_3, r_5, r(3), p_r, sq_3, h(3)
real*8 fraction, norm, aver_b(3), sigma_b(3), delta(3), anisotropy, b_ext(3)
real*8 g_t(3,0:999), omega, b_abs, b_sq, ca_sq, his, radiussq
real*4 runtime(2), start_time, end_time
real*8 eb(3), emu(3), cc, ss, theta, phi
!
real*8 gaas(16,3)
!
! Coordinates of bond sites
!
gaas(1,1) = 1
gaas(1,2) = 1
gaas(1,3) = 7
gaas(2,1) = 3
gaas(2,2) = 3
gaas(2,3) = 7
gaas(3,1) = 1
gaas(3,2) = 3
gaas(3,3) = 5
gaas(4,1) = 3
gaas(4,2) = 1
gaas(4,3) = 5
gaas(5,1) = 7
gaas(5,2) = 7
gaas(5,3) = 7
gaas(6,1) = 5
gaas(6,2) = 5
gaas(6,3) = 7
gaas(7,1) = 7
gaas(7,2) = 5
gaas(7,3) = 5
gaas(8,1) = 5
gaas(8,2) = 7
gaas(8,3) = 5
gaas(9,1) = 3
gaas(9,2) = 7
gaas(9,3) = 3
gaas(10,1) = 1
gaas(10,2) = 5
gaas(10,3) = 3
gaas(11,1) = 1
gaas(11,2) = 7
gaas(11,3) = 1
gaas(12,1) = 3
gaas(12,2) = 5
gaas(12,3) = 1
gaas(13,1) = 7
gaas(13,2) = 3
gaas(13,3) = 3
gaas(14,1) = 5
gaas(14,2) = 1
gaas(14,3) = 3
gaas(15,1) = 7
gaas(15,2) = 1
gaas(15,3) = 1
gaas(16,1) = 5
gaas(16,2) = 3
gaas(16,3) = 1
!
gaas = gaas / 4.0 ! concert to units of half lattice constant
!
Write(6,*) ' '
Write(6,*) ' ---------------------------------------------------------------------'
Write(6,*) ' | Program field-calculation of muons due to random static spins |'
Write(6,*) ' | Version of October 31, 2005 |'
Write(6,*) ' | |'
Write(6,*) ' | Input can also be read from an input file that should be named |'
Write(6,*) ' | <calculation>.inp and contain: |'
Write(6,*) ' | |'
Write(6,*) ' | ext. field(3) ,thickness, width, c, number_of_muons, |'
Write(6,*) ' | lattice-constant [nm], magnetic moment [mu_B], |'
Write(6,*) ' | initial-muon-direction(theta, phi)[degrees], |'
Write(6,*) ' | (muon-positions from) depth1, (to) depth2 [nm], |'
Write(6,*) ' | anisotropy [isotropic=1, planar <1, axial >1 |'
Write(6,*) ' | (neg: ferromagnetic along the |'
Write(6,*) ' | x - axis (anisotropy = -1.0) |'
Write(6,*) ' | y - axis (anisotropy = -2.0) |'
Write(6,*) ' | z - axis (anisotropy = -3.0) |'
Write(6,*) ' | |'
Write(6,*) ' | O R |'
Write(6,*) ' | |'
Write(6,*) ' | name of the <spin-glass>.sgl file produced by |'
Write(6,*) ' | MAKE SPINGLASS (starting on the first position), |'
Write(6,*) ' | number_of_muons, |'
Write(6,*) ' | initial-muon-direction(theta, phi)[degrees], |'
Write(6,*) ' | (muon-positions from) depth1, (to) depth2 [nm], |'
Write(6,*) ' | |'
write(6,*) ' | Lines starting with ! (first position) are treated as comments. |'
Write(6,*) ' | <calculation> can be issued as a commandline parameter |'
Write(6,*) ' ---------------------------------------------------------------------'
!
! files :
!
open(9,file='\simulations\counter.his',status='old')
read(9,*) ifile ! initialize outputfile counter
!
! write(6,*) ' iargc = ', iargc()
IF ( iargc() .GT. 0 ) THEN
call getarg(1, calculation)
Write(6,*) ' Calculation taken from commandline > ',calculation
ELSE
200 write(6,201)
201 format(' '/' Give name of the calculation > ', \)
read(5,'(a60)') calculation
END IF
!
l_calc = index( calculation, ' ') - 1
!
IF ( l_calc .GT. 0 ) THEN
open(1,file=calculation(1:l_calc)//'.inp',status='old',action='read',err=200 )
open(2,file=calculation(1:l_calc)//'.out',status='unknown',action='write')
!
END IF
!
inquire(1, opened = in_open )
inquire(2, opened = out_open )
!
! initialization of randomumber generator
!
iseed = 1234567
!
! Get eventually other values from the iput file
!
111 IF (in_open) THEN
!
! Read everything from the input file, one line per calculation
!
ifile = ifile + 1 ! increase outputfile number
rewind(9)
write(9,*) ifile ! store for next program
write(file_index,'(''_'',i3)') ifile ! generate file_name
DO j = 2, 4
IF (file_index(j:j) .EQ. ' ' ) file_index(j:j) = '0'
END DO
!
open(3,file=calculation(1:l_calc)//file_index//'.g_t',status='unknown',action='write')
open(4,file=calculation(1:l_calc)//file_index//'.his',status='unknown',action='write')
!
inquire(3, opened = g_t_open )
inquire(4, opened = his_open )
!
112 read(1,'(a80)',end=999) line
IF ( ( line(1:1) .GE. 'a' .AND. line(1:1) .LE. 'z' ) .OR. &
& ( line(1:1) .GE. 'A' .AND. line(1:1) .LE. 'Z' ) ) THEN
l = index( line, ' ') - 1
write(6,*) line(1:l)
open(7,file=line(1:l)//'.sgl',status='old', &
& access='direct',form='binary',recl=40,action='read',err=998)
read(line(l+1:80),*,err=998,end=999) n_site, theta, phi, depth1, depth2
ELSE
IF ( line(1:1) .EQ. '!' ) THEN
write(2,'(a)') line
GOTO 112
ELSE
read(line,*,err=998,end=999) a, moment, b_ext, d, w, concentration, &
& n_site, theta, phi, depth1, depth2, anisotropy
END IF
END IF
!
! Initialize randomnumber generator "randomly"
!
call date_and_time( dddd, tttt, zone, dt )
DO i = 1, dt(8) ! number milliseconds on the clock
dummy = rand(iseed)
END DO
!
ELSE
!
! put standard values in the case of on-line calculation
! for the lattice (4 nm), moment (2 uB), external field (0,0,0) and
! initial_muon_spin in y-direction
!
!
a = 0.4 ! Assume 0.4 nanometer
moment = 2.0 ! Assume 2 Bohrmagneton per spin
b_ext = 0.0 ! No external field
emu = 0.0
emu(2) = 1.0 ! initial muon direction along y-axis
!
!
! Ask size of the system
!
3 write(6,4)
4 format( ' What thickness [nm] (0=stop) ? '\)
read(5,*,err=3) d
IF ( d .LT. 0.0 ) GOTO 3
IF ( d .EQ. 0.0 ) THEN
Write(6,*) ' '
STOP ' program terminated by operator'
END IF
!
5 write(6,6)
6 format( ' What width [nm] ? '\)
read(5,*,err=5) w
IF ( w .LE. 0.0 ) GOTO 5
depth1 = 0.0
depth2 = w
!
7 write(6,8)
8 format( ' Which concentration [at.%] ? '\)
read(5,*,err=7) concentration
IF ( concentration .LE. 0.0 ) GOTO 7
!
! Ask for the anisotropy.
! The random value of the direction cosin in the x-direction is multiplied
! by anisotropy before normalization
!
9 write(6,10)
10 format( ' The random value of the direction cosin in the x-direction'/ &
& ' is multiplied by anisotropy before normalization'/ &
& ' Anisotropy [isotrope == 1] ? '\)
read(5,*,err=9) anisotropy
!
20 write(6,21)
21 format( ' Give value of the external field (x=perp to film,'/ &
& ' y=initial_muon > '\)
read(5,*,err=20) b_ext
!
END IF ! end reading from input file / keyboard
!
!----------------------------------------------------------------------------------------
! Start calculation
!----------------------------------------------------------------------------------------
call date_and_time( dddd, tttt, zone, dt )
!
! If a spinglass has been simulated by MAKE SPINGLASS, then
! the <calculation>.sgl file will be read, ELSE a random
! glass will be generated here.
!
inquire(7, opened = sgl_open )
!
IF ( sgl_open ) THEN ! spin glass has been made
read(7,rec=1) n,m,nspin,a,moment,T_glass
read(7,rec=2) concentration,b_ext,steps_per_spin
DO ispin = 1, nspin
read(7,rec=ispin+2) s(ispin)
END DO
close(7)
!
ELSE ! spin glass has NOT been made
!
c = concentration / 100.0
!
! Calculate the 'rounded' number of spins for a lattice n*m*m for
! the given concentration.
! n is the number of atoms (half unitcells) perpendicular
! to the layer (== x-direction).
! m is the size of the layer in the y- ad z-direction
!
n = floor(2.0 * d / a ) + 2
m = floor(2.0 * w / a ) + 2
nat = m * m * n / 2
nspin = floor( nat * c )
!
IF (nspin .GE. max_spins ) THEN
Write(6,*) ' '
Write(6,*) ' Too many spins: ', nspin
IF ( out_open ) Write(2,*) ' Too many spins: ', nspin
GOTO 111
END IF
!
! Place the spins randomly on the fcc-lattice
! Run over a whole simple cubic lattice in steps
! of half of the fcc-unitcell.
! Then take care of the fcc-structure and
! decide whether or not to place a spin.
!
nspin = 0
!
DO j = 0, n-1
DO k = 0, m-1
DO l = 0, m-1
IF ( mod(j+k+l,2) .EQ. 0 ) THEN ! This takes care of the fcc structure.
IF ( ran(iseed) .LT. c ) THEN
nspin = nspin + 1
s(nspin).x = j
s(nspin).y = k
s(nspin).z = l
IF (anisotropy .GE. 0.0 ) THEN
!
! Give the spin an arbitrary direction
!
DO i = 1, 3
h(i) = 2.0D+00 * ran(iseed) - 1.0D+00
END DO
!
! The anisotropy is taken care off by
! multiplying the direction cosine in
! the x-direction with ANOSOTROPY
! before normalizing the direction cosines.
!
h(1) = anisotropy * h(1)
norm = sum( h * h )
h = h / sqrt( norm )
ELSE
h = 0.0
h(-int(anisotropy)) = 1.0
END IF
s(nspin).dir = h
!
END IF
END IF
END DO
END DO
END DO
!
! The sample has been grown now.
!
Write(6,*) ' '
Write(6,*) 'The sample has been grown, calculation can start'
Write(6,*) ' '
!
END IF ! Of reading ,calculation>.sgl or
! growing magnetic structure
!
! Now start the serious work.
!
! Use half of the lattice parameter as unit of length
!
ah = a / 2.0
!
! help for periodic boundary conditions
!
mh = m / 2
!
! the maximum distance squared in units of ah:
!
radiussq = radius * radius / ( ah * ah )
!
! Calculate factor to translate to the correct dimensions.
!
! factor is ( mu_o / 4 Pi ) * moment * mu_B / ( ah^3 )
! -- ALL in MKS units --
! so that the "field" can be calculated as
! 1/r^5 ( 3 * (s.dir *** r) * r - r^2 s.dir ),
! where s.dir is the unit vector to the direction of the magnetic moment,
! and *** stands for the dot-product.
!
factor = 1D-07 * moment * 9.2740019D-24 / ( ah*ah*ah * 1D-27 )
!
! see where the muons should go
!
nd1 = floor( depth1 / ah )
nd2 = floor( depth2 / ah )
IF ( mod( nd1 , 2 ) .EQ. 0 ) nd1 = nd1 + 1 ! nd1 should be odd
IF ( nd2 .LT. nd1 + 1 ) nd2 = nd1 + 1
!
! calculate unit vector along the initial muon-spin direction
!
emu(1) = sin( twpi * theta / 360.0 ) * cos( twpi * phi / 360.0)
emu(2) = sin( twpi * theta / 360.0 ) * sin( twpi * phi / 360.0)
emu(3) = cos( twpi * theta / 360.0 )
!
! Ask the number of sites to calculated, about 10,000 is reasonable
!
IF ( .NOT. in_open ) THEN ! read keyboard if no input file
!
write(6,*) ' total number of muon-sites :', 2*(m-1)*(m-1)*(nd2-nd1+1)
write(6,*) ' '
11 write(6,12)
12 format(' Give number of sites to be calculated > ' $)
read(5,*,err=11) n_site
!
END IF ! of reading keyboard
!
fraction = dble( float(n_site) / float( 2*(m-1)*(m-1)*(nd2-nd1+1)))
!
! make some space
!
Write(6,*) ' '
Write(6,*) ' '
!
start_time = dtime(runtime) ! record the starttime
!
! Initialize the averages
!
ib = 0 ! index of field calculation
aver_b = 0 ! average of the field
sigma_b = 0 ! average of the field squared
hist = 0 ! histograms
g_t = 0.0 ! initialize the line
!
! Assume the muon to be in the center of the fcc-cube
!
DO j = nd1-1, nd2-1, 2
DO k = 0, m-2, 2
DO l = 0, m-2, 2
DO bond = 1, 16 ! loop over the 16 bonds
!
! These do-loops run over all sites, which is probably too much (time consuming)
! Therefore select randomly sufficient (see above) fraction of
! the possible muon sites and calculate the dipolar field.
!
IF ( ran(iseed) .LT. fraction ) THEN
!
! Calculate the field by running over all spins.
! In calculating the mutual distance, periodic boundaryconditions are applied
! in the y- and z-direction, but NOT in the x-direction, since that is supposed
! perpendicular to the film
!
! The field is only calculated when the distance is smaller then radius
!
b = 0
!
DO i = 1, nspin
r(1) = dble(float(j-s(i).x)) + gaas(bond,1)
kd = k - s(i).y
IF ( kd .LT. -mh ) kd = kd + m ! periodic boundary condition
IF ( kd .GT. mh ) kd = kd - m ! periodic boundary condition
r(2) = dble(float(kd)) + gaas(bond,2)
ld = l - s(i).z
IF ( ld .LT. -mh ) ld = ld + m ! periodic boundary condition
IF ( ld .GT. mh ) ld = ld - m ! periodic boundary condition
r(3) = dble(float(ld)) + gaas(bond,3)
r_2 = sum( r * r )
!
IF ( r_2 .LE. radiussq ) THEN ! skip calculation if distance is too large
help = sqrt( r_2 )
r_3 = r_2 * help
r_5 = r_2 * r_3
h = s(i).dir
p_r = sum( h * r )
b = b + ( 3.0D+00 * p_r * r - r_2 * h ) / r_5
END IF
!
END DO
!
ib = ib + 1 ! count the sites calculated.
b = factor * b ! get correct dimensions
aver_b = aver_b + b ! add the field to the averages
sigma_b = sigma_b + b*b
!
!
! Count for histograms
!
DO ih = 1, 3
ival = int( float(mrange) * b(ih) / range + 0.5D+00 )
IF ( abs(ival) .LE. mrange ) ihist(ih,ival) = ihist(ih,ival) + 1
END DO
!
b = b + b_ext ! add external field
b_sq = sum( b * b ) ! square of the field
b_abs = sqrt( b_sq ) ! absolute value
eb = b / b_abs ! unit vector
omega = gyro * twpi * b_abs ! precession frequency
!
! Calculate the rotation of the muonspin for 1000 time-steps.
! The contribution to the asymmetry equals the components of the temporal
! muonspin, assuming the counters to be forward-backward, left-right ,and up-down,
! respectively.
!
DO it = 0, 999
t = 1.0D-02 * dble(float(it))
cc = cos( omega * t )
ss = sin( omega * t )
!
g_t(1,it) = g_t(1,it) + &
& ( cc+eb(1)*eb(1)*(1-cc)) * emu(1) + &
& ( -eb(3)*ss+eb(1)*eb(2)*(1-cc)) * emu(2) + &
& ( eb(2)*ss+eb(1)*eb(3)*(1-cc)) * emu(3)
!
g_t(2,it) = g_t(2,it) + &
& ( eb(3)*ss+eb(1)*eb(2)*(1-cc)) * emu(1) + &
& ( cc+eb(2)*eb(2)*(1-cc)) * emu(2) + &
& ( -eb(1)*ss+eb(2)*eb(3)*(1-cc)) * emu(3)
!
g_t(3,it) = g_t(3,it) + &
& ( -eb(2)*ss+eb(1)*eb(3)*(1-cc)) * emu(1) + &
& ( eb(1)*ss+eb(2)*eb(3)*(1-cc)) * emu(2) + &
& ( cc+eb(3)*eb(3)*(1-cc)) * emu(3)
!
END DO
!
IF ( mod(ib,1000) .EQ. 0 ) idummy = putc('#')
!
END IF ! decision on fraction of muon sites
END DO ! over bond loop
END DO
END DO
END DO ! l, k, j loops
!
! Average over all calculaled sites.
!
norm = dble( float(ib))
aver_b = aver_b / norm
sigma_b = sqrt( (sigma_b - aver_b * aver_b ) / norm )
delta = gyro * sigma_b
g_t = g_t / norm
!
! Renormalize histograms
!
IF ( his_open ) THEN ! Should the histogram be calculated ??
Write(4,*) '-------------------------------------------------------'
!
! Check whether the maximum calculated field exceeds the range
!
IF ( ihist(1,-mrange) .EQ. 0 .AND. ihist(1,mrange) .EQ. 0 .AND. &
& ihist(2,-mrange) .EQ. 0 .AND. ihist(2,mrange) .EQ. 0 .AND. &
& ihist(3,-mrange) .EQ. 0 .AND. ihist(3,mrange) .EQ. 0 ) THEN
!
! determine the range of fields found
!
DO j = 1, 3
DO k = -mrange, mrange
IF ( ihist(j, k) .GT. 0 ) maxfield = k
IF ( ihist(j,-k) .GT. 0 ) minfield = -k
END DO
!
! adjust binning of histogram and write values
!
ibin = (maxfield - minfield) / nrange + 1
x = float(minfield) * range / float(mrange)
step = range * float(ibin) / float(mrange)
!
write(6,*) ' The field histogram vaues are: '
write(6,*) minfield, maxfield, ibin, x, step
!
DO i = minfield, maxfield, ibin
ihis = 0
DO k = 0, ibin-1
ihis = ihis + ihist(j,i+k)
END DO
his = float(ihis) / norm
Write(4,'(2E16.6)') x, his
x = x + step
END DO
!
Write(4,*) ' '
END DO
!
ELSE
Write(4,*) ' Fields exceed the maximum field for histogram calculation '
END IF
END IF ! Histogram calculation
!
end_time = dtime(runtime)
!
write(6,*) ' '
write(2,100) comment(1:73),(dt(j),j=1,3),(dt(j),j=5,8)
write(6,101) n*ah, m*ah
write(6,301) nd1*ah, nd2*ah
write(6,102) concentration
write(6,103) anisotropy, int(-anisotropy)
write(6,104) n_site
write(6,304) theta, phi
write(6,105) nspin
write(6,106) aver_b
write(6,107) sigma_b
write(6,108) delta
write(6,308) b_ext
write(6,109) end_time - start_time
!
! Look whether data have to be written to file
!
IF ( out_open ) THEN
write(2,100) comment(1:73),(dt(j),j=1,3),(dt(j),j=5,8)
write(2,101) n*ah, m*ah
write(2,301) nd1*ah, nd2*ah
write(2,102) concentration
write(2,103) anisotropy, int(-anisotropy)
write(2,104) n_site
write(2,304) theta, phi
write(2,105) nspin
write(2,106) aver_b
write(2,107) sigma_b
write(2,108) delta
write(2,308) b_ext
write(2,109) end_time - start_time
END IF
!
100 format(' '/' ',73('-')/' ',a73/' ',73('-')/ &
& ' Calculation started ',i5,'-',i2,'-',i2, &
& ' at ',2(i2,':'),i2,'.',i3/' ',73('-')/' ')
101 format(' sample = ', F6.1, ' nanometer thick, and ', F6.1, ' nanometer wide.')
102 format(' concentration = ', F12.1, ' at. %')
103 format(' anisotropy = ', E12.3,' (int) ',I2)
104 format(' number of muons = ', I12)
105 format(' number of spins = ', I12)
106 format(' average field = ', 3E12.3,' tesla')
107 format(' second moment = ', 3E12.3,' tesla')
108 format(' corres. delta = ', 3E12.3,' 1/microseconde')
109 format(' cpu_time = ', E12.3, ' seconds')
308 format(' ext. field = ', 3E12.3,' tesla')
301 format(' penetration from = ', F6.1,' to ',F6.1' nanometer.')
304 format(' initial muon spin, theta = ',f6.2,' phi = ', f6.2)
!
! Write G(t) if the file is open
!
500 IF ( g_t_open ) THEN
!
DO k = 0, 999
write(3,'(3E20.6)') (g_t(id,k),id=1,3) ! output
END DO
!
END IF
!
! Go back to read new parameters
!
GOTO 111
!
! On error in input_file
!
998 Write(6,*) ' '
Write(6,*) ' There is an error in the input file. '
IF ( out_open ) Write(2,*) ' There is an error in the input file. '
!
999 IF ( in_open ) close(1)
IF ( out_open ) close(2)
IF ( g_t_open ) close(3)
IF ( his_open ) close(4)
END
!
! End of program
!-------------------------------------------------------------------------------------------
!
! Functions and Subroutines
!
!-------------------------------------------------------------------------------------------
real*8 FUNCTION length( v )
real*8 v(3)
length = sqrt( sum( v * v ) )
RETURN
END
!
real*8 FUNCTION scalar_product( v, w )
real*8 v(3), w(3)
scalar_product = sum( v * w )
RETURN
END
!
real*8 FUNCTION length_vector_product( v, w )
real*8 v(3), w(3), vp(3), length
call vector_product( vp, v, w )
length_vector_product = length( vp )
RETURN
END
!
SUBROUTINE vector_product( vp, v, w )
real*8 v(3), w(3), vp(3)
vp(1) = v(2) * w(3) - v(3) * w(2)
vp(2) = v(3) * w(1) - v(1) * w(3)
vp(3) = v(1) * w(2) - v(2) * w(1)
RETURN
END

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thinfilm/test.f90 Executable file
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Write(6,*) ' het werkt weer '
stop
end

0
thinfilm/test.g_t Executable file
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98
thinfilm/thinfilm.001 Executable file
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106
thinfilm/thinfilm.dsp Executable file
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26
thinfilm/thinfilm.plg Executable file
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<html>
<body>
<pre>
<h1>Build Log</h1>
<h3>
--------------------Configuration: thinfilm - Win32 Release--------------------
</h3>
<h3>Command Lines</h3>
Creating temporary file "C:\DOCUME~1\NIEUWE~1\LOCALS~1\Temp\RSP28A.tmp" with contents
[
/compile_only /include:"Release/" /nologo /warn:nofileopt /module:"Release/" /object:"Release/"
"U:\monte_carlo\thinfilm\field_calculation.f90"
]
Creating command line "link.exe kernel32.lib /nologo /subsystem:console /incremental:no /pdb:"Release/thinfilm.pdb" /machine:I386 /out:"Release/thinfilm.exe" .\Release\field_calculation.obj "
<h3>Output Window</h3>
Compiling Fortran...
U:\monte_carlo\thinfilm\field_calculation.f90
Linking...
<h3>Results</h3>
thinfilm.exe - 0 error(s), 0 warning(s)
</pre>
</body>
</html>

BIN
to_plot/Debug/DF60.PDB Executable file
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BIN
to_plot/Debug/to_plot.exe Executable file
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to_plot/Debug/to_plot.obj Executable file
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BIN
to_plot/Debug/to_plot.pdb Executable file
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to_plot/Release/dynamics.obj Executable file
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to_plot/Release/to_plot.exe Executable file
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to_plot/Release/to_plot.obj Executable file
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105
to_plot/to_plot.dsp Executable file
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88
to_plot/to_plot.f90 Executable file
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! to_plot.f90
!
! FUNCTIONS:
! to_plot - Entry point of console application.
!
!****************************************************************************
!
! PROGRAM: to_plot
!
! PURPOSE: To put several *g_t files in a multicolumn file and in the ZF
! cases correct for the fact that all simulations were done
! with 50 degree phase angle (should have been 0 for ZF)
!
!****************************************************************************
program to_plot
implicit none
! Variables
integer*4 i,j,k,n,is,l,max_l
real*4 x(40,1000), y(40,1000), xi, yi, yj
character*512 out
character*80 filename, file_out
character*1 y_n
logical*4 ZF
! Body of to_plot
1 write(6,2)
2 format(' Give simulation numbers > '$)
read(5,*,err=1) is, k, n
3 write(6,4)
4 format(' Zero-Field ? '$)
read(5,'(a1)') y_n
ZF = ( y_n .EQ. 'y' .OR. y_n .EQ. 'Y' )
5 write(6,6)
6 format(' Give output file name > '$)
read(5,'(a80)') file_out
max_l = 0
x = 0.0
y = 0.0
DO i = k, n
write(filename,50) is, i
50 format('u:\simulations\dynamics-',i2,'_',i3,'.g_t')
write(6,*) filename
open(1,file=filename,status='old',err=55)
write(out( 14*(i-k)+1:14*(i-k+1) ),51) is,i
51 format(' time ',i2,'_',i3)
l = 0
read(1,*) xi, yi, yj
DO WHILE( xi .LT. 5.0 .AND. (.NOT. Eof(1) ) )
l = l + 1
IF ( ZF ) yi = sqrt( yi*yi + yj*yj )
x(i-k+1,l) = xi
y(i-k+1,l) = yi
read(1,*) xi, yi, yj
END DO
IF ( max_l .LT. l ) max_l = l
close(1)
55 END DO
open(2,file='u:\simulations\'//file_out,status='new')
write( 2, '(a)' ) out(1:14*(n-k+1))
DO j = 1, max_l
write(out,'(35(f6.3,f8.3))') ( (x(i,j),y(i,j)),i=1,n-k+1 )
DO i = 1, n-k+1
IF ( x(i,j) .LT. 0.0 ) out( 14*(i-1)+1:14*i ) = ' '
END DO
write(2,'(a)') out(1:14*(n-k+1))
END DO
close(2)
goto 1
end program to_plot

24
to_plot/to_plot.plg Executable file
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@ -0,0 +1,24 @@
<html>
<body>
<pre>
<h1>Build Log</h1>
<h3>
--------------------Configuration: to_plot - Win32 Release--------------------
</h3>
<h3>Command Lines</h3>
Creating temporary file "C:\DOCUME~1\NIEUWE~1\LOCALS~1\Temp\RSP3.tmp" with contents
[
/compile_only /nologo /warn:nofileopt /module:"Release/" /object:"Release/"
"N:\simulations\dynamics.f90"
]
<h3>Output Window</h3>
Compiling Fortran...
N:\simulations\dynamics.f90
<h3>Results</h3>
dynamics.obj - 0 error(s), 0 warning(s)
</pre>
</body>
</html>