223031012
/
DAMASK_EICMD
mirror of https://github.com/achalhp/DAMASK_EICMD.git
1
0
Fork 0
Code Issues Projects Releases Wiki Activity

corrected geometry reconstruction (fluctuations were scaled wrong) and translated some comments from german to english

This commit is contained in:
Martin Diehl 2012-02-14 13:43:36 +00:00
parent d9522bf588
commit 8f22d5a324
1 changed files with 43 additions and 45 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

82
code/math.f90
View File

@ -33,7 +33,7 @@
real(pReal), parameter :: pi = 3.14159265358979323846264338327950288419716939937510_pReal
real(pReal), parameter :: inDeg = 180.0_pReal/pi
real(pReal), parameter :: inRad = pi/180.0_pReal
complex(pReal), parameter :: two_pi_img = (0.0_pReal,2.0_pReal) * pi
complex(pReal), parameter :: two_pi_img = cmplx(0.0_pReal,2.0_pReal* pi, pReal)
! *** 3x3 Identity ***
real(pReal), dimension(3,3), parameter :: math_I3 = &
@ -153,7 +153,7 @@ real(pReal), dimension(4,36), parameter :: math_symOperations = &
real(pReal), dimension(4) :: q,q2,axisangle,randTest
! the following variables are system dependend and shound NOT be pInt
integer :: randSize ! gfortran requires a variable length to compile
integer(pInt), dimension(:), allocatable :: randInit ! if recalculations of former randomness (with given seed) is necessary
integer, dimension(:), allocatable :: randInit ! if recalculations of former randomness (with given seed) is necessary
! comment the first random_seed call out, set randSize to 1, and use ifort
character(len=64) :: error_msg
!$OMP CRITICAL (write2out)
@ -165,7 +165,7 @@ real(pReal), dimension(4,36), parameter :: math_symOperations = &
call random_seed(size=randSize)
allocate(randInit(randSize))
if (fixedSeed > 0_pInt) then
if (fixedSeed > 0) then
randInit(1:randSize) = int(fixedSeed) ! fixedSeed is of type pInt, randInit not
call random_seed(put=randInit)
else
@ -182,14 +182,14 @@ real(pReal), dimension(4,36), parameter :: math_symOperations = &
! this critical block did cause trouble at IWM
write(6,*) 'value of random seed: ', randInit(1)
write(6,*) 'size of random seed: ', randSize
write(6,'(a,4(/,26x,f16.14))') ' start of random sequence: ', randTest
write(6,'(a,4(/,26x,f17.14))') ' start of random sequence: ', randTest
write(6,*) ''
!$OMP END CRITICAL (write2out)
call random_seed(put=randInit)
call random_seed(get=randInit)
call halton_seed_set(randInit(1))
call halton_seed_set(int(randInit(1), pInt))
call halton_ndim_set(3_pInt)
! --- check rotation dictionary ---
@ -840,12 +840,11 @@ pure function math_transpose33(A)
! Invertieren einer dimen x dimen - Matrix
! A = Matrix A
! InvA = Inverse von A
! AnzNegEW = Anzahl der negativen Eigenwerte von A
! error = logical
! = false: Inversion wurde durchgefuehrt.
! = true: Die Inversion in SymGauss wurde wegen eines verschwindenen
! Pivotelement abgebrochen.
! InvA = Inverse of A
! AnzNegEW = Number of negative Eigenvalues of A
! error = false: Inversion done.
! = true: Inversion stopped in SymGauss because of dimishing
! Pivotelement
implicit none
@ -868,25 +867,22 @@ pure function math_transpose33(A)
! ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
PURE SUBROUTINE Gauss (dimen,A,B,LogAbsDetA,NegHDK,error)
! Loesung eines linearen Gleichungsssystem A * X = B mit Hilfe des
! GAUSS-Algorithmus
! Zur numerischen Stabilisierung wird eine Zeilen- und Spaltenpivotsuche
! durchgefuehrt.
! Solves a linear EQS A * X = B with the GAUSS-Algorithm
! For numerical stabilization using a pivot search in rows and columns
!
! Eingabeparameter:
! A(dimen,dimen) = Koeffizientenmatrix A
! B(dimen,dimen) = rechte Seiten B
! input parameters
! A(dimen,dimen) = matrix A
! B(dimen,dimen) = right side B
!
! Ausgabeparameter:
! B(dimen,dimen) = Matrix der Unbekanntenvektoren X
! LogAbsDetA = 10-Logarithmus des Betrages der Determinanten von A
! NegHDK = Anzahl der negativen Hauptdiagonalkoeffizienten nach der
! output parameters
! B(dimen,dimen) = Matrix containing unknown vectors X
! LogAbsDetA = 10-Logarithm of absolute value of determinatns of A
! NegHDK = Number of negative Maindiagonal coefficients resulting
! Vorwaertszerlegung
! error = logical
! = false: Das Gleichungssystem wurde geloest.
! = true : Matrix A ist singulaer.
! error = false: EQS is solved
! = true : Matrix A is singular.
!
! A und B werden veraendert!
! A and B will be changed!
implicit none
@ -1447,7 +1443,7 @@ endfunction math_deviatoric33
real(pReal), dimension (3,3), intent(in) :: R
real(pReal), dimension(4) :: absQ, math_RtoQuaternion
real(pReal) :: max_absQ
integer(pInt), dimension(1) :: largest
integer, dimension(1) :: largest !no pInt, maxloc returns integer default
absQ(1) = 1.0_pReal+R(1,1)+R(2,2)+R(3,3)
absQ(2) = 1.0_pReal+R(1,1)-R(2,2)-R(3,3)
@ -1916,7 +1912,7 @@ endif
angle = -acos(dot_product(fiberInC,fiberInS))
if(angle /= 0.0_pReal) then
! rotation axis between sample and crystal system (cross product)
forall(i=1:3) axis(i) = fiberInC(rotMap(1,i))*fiberInS(rotMap(2,i))-fiberInC(rotMap(2,i))*fiberInS(rotMap(1,i))
forall(i=1_pInt:3_pInt) axis(i) = fiberInC(rotMap(1,i))*fiberInS(rotMap(2,i))-fiberInC(rotMap(2,i))*fiberInS(rotMap(1,i))
oRot = math_AxisAngleToR(math_vectorproduct(fiberInC,fiberInS),angle)
else
oRot = math_I3
@ -2544,7 +2540,6 @@ end subroutine
integer(pInt), intent(in), dimension(ndim) :: base
real(pReal), dimension(ndim) :: base_inv
integer(pInt), dimension(ndim) :: digit
integer(pInt) :: i
real(pReal), dimension(ndim), intent(out) ::r
integer(pInt) :: seed
integer(pInt), dimension(ndim) :: seed2
@ -2597,7 +2592,7 @@ end subroutine
function prime(n)
implicit none
integer(pInt), parameter :: prime_max = 1500
integer(pInt), parameter :: prime_max = 1500_pInt
integer(pInt), save :: icall = 0_pInt
integer(pInt), intent(in) :: n
integer(pInt), save, dimension(prime_max) :: npvec
@ -3251,7 +3246,9 @@ subroutine deformed_fft(res,geomdim,defgrad_av,scaling,defgrad,coords)
! other variables
integer(pInt) :: i, j, k, res1_red
integer(pInt), dimension(3) :: k_s
real(pReal), dimension(3) :: step, offset_coords
real(pReal), dimension(3) :: step, offset_coords, integrator
integrator = geomdim / 2.0_pReal / pi ! see notes where it is used
if (debug_verbosity > 0_pInt) then
print*, 'Restore geometry using FFT-based integration'
@ -3302,6 +3299,7 @@ subroutine deformed_fft(res,geomdim,defgrad_av,scaling,defgrad,coords)
1:3,1:3) = cmplx(0.0_pReal,0.0_pReal,pReal)
coords_fourier = cmplx(0.0_pReal,0.0_pReal,pReal)
do k = 1_pInt, res(3)
k_s(3) = k-1_pInt
if(k > res(3)/2_pInt+1_pInt) k_s(3) = k_s(3)-res(3)
@ -3310,12 +3308,12 @@ subroutine deformed_fft(res,geomdim,defgrad_av,scaling,defgrad,coords)
if(j > res(2)/2_pInt+1_pInt) k_s(2) = k_s(2)-res(2)
do i = 1_pInt, res1_red
k_s(1) = i-1_pInt
if(i/=1_pInt) coords_fourier(i,j,k,1:3) = coords_fourier(i,j,k,1:3)&
+ defgrad_fourier(i,j,k,1:3,1)*cmplx(geomdim(1)/real(k_s(1),pReal),0.0_pReal,pReal)*two_pi_img
if(i/=1_pInt) coords_fourier(i,j,k,1:3) = coords_fourier(i,j,k,1:3)& ! substituting division by (on the fly calculated) xi * 2pi * img by multiplication with reversed img/real part
+ defgrad_fourier(i,j,k,1:3,1)*cmplx(0.0_pReal,integrator(1)/real(k_s(1),pReal),pReal)
if(j/=1_pInt) coords_fourier(i,j,k,1:3) = coords_fourier(i,j,k,1:3)&
+ defgrad_fourier(i,j,k,1:3,2)*cmplx(geomdim(1)/real(k_s(2),pReal),0.0_pReal,pReal)*two_pi_img
+ defgrad_fourier(i,j,k,1:3,2)*cmplx(0.0_pReal,integrator(2)/real(k_s(2),pReal),pReal)
if(k/=1_pInt) coords_fourier(i,j,k,1:3) = coords_fourier(i,j,k,1:3)&
+ defgrad_fourier(i,j,k,1:3,3)*cmplx(geomdim(1)/real(k_s(3),pReal),0.0_pReal,pReal)*two_pi_img
+ defgrad_fourier(i,j,k,1:3,3)*cmplx(0.0_pReal,integrator(3)/real(k_s(3),pReal),pReal)
enddo; enddo; enddo
call fftw_execute_dft_c2r(fftw_back,coords_fourier,coords_real)
@ -3430,13 +3428,13 @@ subroutine curl_fft(res,geomdim,vec_tens,field,curl)
do j = 1_pInt, res(2)
k_s(2) = j - 1_pInt
if(j > res(2)/2_pInt + 1_pInt) k_s(2) = k_s(2) - res(2)
do i = 1, res1_red
do i = 1_pInt, res1_red
k_s(1) = i - 1_pInt
xi(i,j,k,1:3) = real(k_s, pReal)/geomdim
enddo; enddo; enddo
do k = 1, res(3); do j = 1, res(2);do i = 1, res1_red
do l = 1, vec_tens
do k = 1_pInt, res(3); do j = 1_pInt, res(2);do i = 1_pInt, res1_red
do l = 1_pInt, vec_tens
curl_fourier(i,j,k,l,1) = ( field_fourier(i,j,k,l,3)*xi(i,j,k,2)&
-field_fourier(i,j,k,l,2)*xi(i,j,k,3) )*two_pi_img
curl_fourier(i,j,k,l,2) = (-field_fourier(i,j,k,l,3)*xi(i,j,k,1)&
@ -3534,7 +3532,7 @@ if (pReal /= C_DOUBLE .or. pInt /= C_INT) call IO_error(error_ID=808_pInt)
do j = 1_pInt, res(2)
k_s(2) = j - 1_pInt
if(j > res(2)/2_pInt + 1_pInt) k_s(2) = k_s(2) - res(2)
do i = 1, res1_red
do i = 1_pInt, res1_red
k_s(1) = i - 1_pInt
xi(i,j,k,1:3) = real(k_s, pReal)/geomdim
enddo; enddo; enddo
@ -3771,9 +3769,9 @@ subroutine find_nearest_neighbor(res,geomdim,defgrad_av,spatial_dim,range_dim,do
ielem_large = 0_pInt
do k = 1_pInt, res(3); do j = 1_pInt, res(2); do i = 1_pInt, res(1)
ielem_small = ielem_small + 1_pInt
do n = -1, 1
do m = -1, 1
do l = -1, 1
do n = -1_pInt, 1_pInt
do m = -1_pInt, 1_pInt
do l = -1_pInt, 1_pInt
ielem_large = ielem_large + 1_pInt
domain_set_large(1:spatial_dim,ielem_large) = domain_set(1:spatial_dim,ielem_small)+ real((/l,m,n/),pReal)* shift
enddo; enddo; enddo