SpinGlassSimulations added (and removed junk)
This commit is contained in:
nieuwenhuys
716
SpinGlassSimulations/thinfilm/field_calculation_GaAs.f90
Executable file
716
SpinGlassSimulations/thinfilm/field_calculation_GaAs.f90
Executable 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
|
||||
Reference in New Issue
Block a user