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elasticity.f90
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elasticity.f90
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!----
!----
!---- MODULE: elasticity
!----
!---- crystal elasticity parameters (compliance tensor)
!----
!----
!----
Module elasticity
!---- Use Modules ----!
use shadow_globaldefinitions
use shadow_math, only: dot, cross
use stringio ! in elasticity
!---- Variables ----!
implicit none
!public
!todo move to a common place consistenly with shadow DONE
!real(kind=skr),parameter,public :: pi= 3.141592653589793238462643D0
!real(kind=skr),parameter,public :: torad= 0.017453292519943295769237D0
!type, public, bind(C) :: crystalElasticity
type, public :: crystalElasticity
! input type: 0:from hkl, 1:from valong,vperp,vnor, 2:from file
integer(kind=ski) :: ielasticity=0
! Poisson ratio (for isotropic crystals)
real(kind=skr) :: poisson=0.0
! tells if elasticity info has been loaded
! integer(kind=ski) :: loadedflag=0 ! 0:No,1:Yes
! crystal 0:Si,1:Ge,2:Diam
integer(kind=ski) :: crystalindex=0 ! 0-2:Si,3:Ge,4:Diam
! asymmetry angle in degrees
real(kind=skr) :: alpha=0
! the vectors, 0 means before applying rotation (alpha)
real(kind=skr),dimension(3) :: hkl,vnorm,valong,vperp
real(kind=skr),dimension(3) :: vnorm0,valong0,vperp0
! compliance tensor
real(kind=skr),dimension(6,6) :: s
! file name (if ielasticity=3)
character(len=sklen) :: fileElasticity
end type crystalElasticity
!---- Everything is private unless explicitly made public ----!
private
!---- List of public routines ----!
public :: elasticity_calc_s,elasticity_calc_default
public :: elasticity_prompt,elasticity_calc,elasticity_scan
public :: elasticity_apply_asymmetry,elasticity_report
public :: Rodrigues,get_crystal_s_iso, get_crystal_s
!---- List of private routines ----!
Contains
!
!---- Routines ----!
!
!TODO: move to shadow_math
!C+++++
!C SUBROUTINE RODRIGUES
!C
!C
!C PURPOSE Rotates a given vecot by a given angle abot a given axis and
!C produces a new vector in its place
!C
!C Note that the angle is in rad. Positive angle is in the "right hand
!C sense", i.e., in "screw" direction in the direction of axis.
!C
!C
!C This is similar to ROTVECTOR in shadow_math.f90, but the rotation
!C sense os opposite there.
!C
!C ALGORTIHM M. Sanchez del Rio, X.Shi, V.Honkimaki & N. Perez Bocanegra
!C 2012
!C http://en.wikipedia.org/wiki/Rodrigues'_rotation_formula
!C
!C
subroutine RODRIGUES (v1,axis,angle,v2)
implicit none
real(kind=skr), dimension(3), intent(in) ::v1,axis
real(kind=skr), intent(in) :: angle
real(kind=skr), dimension(3), intent(out):: v2
real(kind=skr), dimension(3) ::vtemp1,axisN
real(kind=skr) ::temp2
axisN=axis/sqrt(sum(axis*axis))
call CROSS(axisN,v1,vtemp1)
!print*,'<><>axisN,v1: ',axisN,v1
!print*,'<><>vtemp1: ',vtemp1
call dot(axisN,v1,temp2)
v2=v1*cos(angle)+vtemp1*sin(angle)+axisN*temp2*(1-cos(angle))
return
end subroutine RODRIGUES
!
!---------------------
!
!C+++
! SUBROUTINE GET_CRYSTAL_S
!
! PURPOSE Obtains crystal elastic compliance tensor from a file
! and returns certain crystal parameters required for the
! calculation of "c" (ML code) and "G" (PP code)
!
! CREATED 8 August 2012
!C---
SUBROUTINE GET_CRYSTAL_S(s_tensor)
IMPLICIT none
!type(),intent(in) :: crystal type, Ge, Si
integer :: i
real(kind=skr), dimension(6,6), intent(Out) :: s_tensor
s_tensor=0.0
!run code to calculate parameters
!read printed file to transfer parameters into s_tensor
do i=1,2
s_tensor(i,i)=0.592
enddo
s_tensor(3,3)=0.768
do i=4,5
s_tensor(i,i)=1.26
enddo
s_tensor(6,6)=1.964
s_tensor(1,2)=-0.038
s_tensor(2,1)=-0.038
s_tensor(1,3)=-0.214
s_tensor(3,1)=-0.214
s_tensor(2,3)=-0.214
s_tensor(3,2)=-0.214
RETURN
END SUBROUTINE GET_CRYSTAL_S
!
!---------------------
!
SUBROUTINE GET_CRYSTAL_S_ISO(s_tensor)
IMPLICIT none
!type(),intent(in) :: crystal type, Ge, Si
integer :: i
real(kind=skr), dimension(6,6), intent(Out) :: s_tensor
s_tensor=0.0
!run code to calculate parameters
!read printed file to transfer parameters into s_tensor
do i=1,3
s_tensor(i,i)=0.768
enddo
do i=4,6
s_tensor(i,i)=1.26
enddo
s_tensor(1,2)=-0.214
s_tensor(2,1)=-0.214
s_tensor(1,3)=-0.214
s_tensor(3,1)=-0.214
s_tensor(2,3)=-0.214
s_tensor(3,2)=-0.214
RETURN
END SUBROUTINE GET_CRYSTAL_S_ISO
!
!---------------------
!
!
! from a hkl direction calculate default crystal cut:
! vnorm = hkl
! vperp a perpendicular to hkl
! valong = cross product of vnorm,vperp
!
subroutine elasticity_calc_default(hkl,vnorm,valong,vperp)
implicit none
real(kind=skr),dimension(3),intent(in) :: hkl
real(kind=skr),dimension(3),intent(out) :: vnorm,valong,vperp
real(kind=skr),dimension(3) :: vtmp
real(kind=skr) :: angle
integer(kind=ski) :: nzeros,h,k,l
vtmp=0
where(abs(hkl).le.1d-15)
vtmp=1
elsewhere
vtmp=0
endwhere
nzeros = sum(vtmp)
h = hkl(1)
k = hkl(2)
l = hkl(3)
vnorm = hkl
select case (nzeros)
case(0)
!vperp = (/0,-l,k/)
! This is Clemens Schulze's choice
vperp = (/ -h,-k,(h*h+k*k)/l /)
case(1)
if (h.eq.0) then
vperp = (/1,0,0/)
else if (k.eq.0) then
vperp = (/0,1,0/)
else
vperp = (/0,0,1/)
endif
case(2)
if (abs(h).gt.1d-6) then
vperp = (/0,1,0/)
else if (abs(k).gt.1d-6) then
vperp = (/0,0,1/)
else
vperp = (/1,0,0/)
endif
case default
print*,'elasticity_calc_default: Impossible hkl: ',hkl
stop
end select
! rotation of hkl an angle chi to put it along y-axis
! rotation must be counter-screw (minus sign!)
! memorandum:
! alpha = chi + 90
! alpha = 180 - alphaXOP
! -> chi = 90-alphaXOP
! alpha in the code is alphaXOP
!
!angle = -(90d0)*torad
!call rodrigues(hkl,vperp,angle,valong)
!call cross(vperp,valong,vnorm)
call cross(vnorm,vperp,valong)
call check_screw(vperp,valong,vnorm)
end subroutine elasticity_calc_default
!
!------------------------
!
subroutine elasticity_calc_s(crystalindex,vnorm,valong,vperp,s)
real(kind=skr),dimension(3),intent(in) :: vnorm,valong,vperp
real(kind=skr),dimension(3) :: xin,yin,zin
integer(kind=ski),intent(in) :: crystalindex
real(kind=skr),dimension(6,6),intent(out) :: s
real(kind=skr),dimension(3) :: x,y,z
real(kind=skr) :: d1,d2
real(kind=skr) :: s11,s12,s44,sc
real(kind=skr) :: s_11,s_12,s_13,s_14,s_15,s_16,s_22,s_23
real(kind=skr) :: s_24,s_25,s_26,s_33,s_34,s_35,s_36,s_44,s_45,s_46,s_55,s_56,s_66
! test orthogonality
call check_screw(vperp,valong,vnorm)
!d1 = dot_product(vnorm,valong)
!d2 = dot_product(valong,vperp)
!IF ((abs(d1).gt.1d-10).or.(abs(d2).gt.1d-10)) then
! print*,'elasticity_calc_s: Error: inputs vectors are not orthogonal'
! print*,' valong: ',valong
! print*,' vnorm: ',vnorm
! print*,' vperp: ',vperp
! print*,' dot_product(vnorm,valong): ',d1
! print*,' dot_product(valong,vperp): ',d2
! stop
!ENDIF
select case (crystalindex)
case(0)
!print*,'elasticity_calc_s: Using silicon'
s11=0.768 !Si cm**2/10**2 dyn
s12=-0.214
s44=1.26
case(1)
!print*,'elasticity_calc_s: Using silicon'
s11=0.768 !Si cm**2/10**2 dyn
s12=-0.214
s44=1.26
case(2)
!print*,'elasticity_calc_s: Using silicon'
s11=0.768 !Si cm**2/10**2 dyn
s12=-0.214
s44=1.26
case(3)
!print*,'elasticity_calc_s: Using germanium'
s11=0.972
s12=-0.266
s44=1.49
case(4)
!print*,'elasticity_calc_s: Using diamond'
s11=0.0949 !C cm**2/10**2 dyn
s12=0.00978
s44=0.173
!case defaut
! print*,'elasticity_calc_s: Error: Undefined crystalindex: ',crystalindex
! stop
end select
!
! convert from cm^2/(100 dyn) to m^2/N
!
s11 = s11*10
s12 = s12*10
s44 = s44*10
sc=s11-s12-0.5*s44
! Xianbo's reference system
!xin = vnorm
!yin = valong
!zin = vperp
! XOP+SHADOW's reference system
zin = vnorm
yin = valong
xin = vperp
!normalize
x = xin/sqrt(sum(xin**2))
y = yin/sqrt(sum(yin**2))
z = zin/sqrt(sum(zin**2))
!
s_11=s11+sc*(x(1)**4+x(2)**4+x(3)**4-1)
s_22=s11+sc*(y(1)**4+y(2)**4+y(3)**4-1)
s_33=s11+sc*(z(1)**4+z(2)**4+z(3)**4-1)
s_13=s12+sc*(x(1)**2*z(1)**2 + x(2)**2*z(2)**2 + x(3)**2*z(3)**2)
s_12=s12+sc*(x(1)**2*y(1)**2 + x(2)**2*y(2)**2 + x(3)**2*y(3)**2)
s_23=s12+sc*(y(1)**2*z(1)**2 + y(2)**2*z(2)**2 + y(3)**2*z(3)**2)
s_14=2.*sc*(x(1)**2*y(1)*z(1)+x(2)**2*y(2)*z(2)+x(3)**2*y(3)*z(3))
s_15=2.*sc*(x(1)**2*x(1)*z(1)+x(2)**2*x(2)*z(2)+x(3)**2*x(3)*z(3))
s_16=2.*sc*(x(1)**2*x(1)*y(1)+x(2)**2*x(2)*y(2)+x(3)**2*x(3)*y(3))
s_24=2.*sc*(y(1)**2*y(1)*z(1)+y(2)**2*y(2)*z(2)+y(3)**2*y(3)*z(3))
s_25=2.*sc*(y(1)**2*x(1)*z(1)+y(2)**2*x(2)*z(2)+y(3)**2*x(3)*z(3))
s_26=2.*sc*(y(1)**2*x(1)*y(1)+y(2)**2*x(2)*y(2)+y(3)**2*x(3)*y(3))
s_34=2.*sc*(z(1)**2*y(1)*z(1)+z(2)**2*y(2)*z(2)+z(3)**2*y(3)*z(3))
s_35=2.*sc*(z(1)**2*x(1)*z(1)+z(2)**2*x(2)*z(2)+z(3)**2*x(3)*z(3))
s_36=2.*sc*(z(1)**2*x(1)*y(1)+z(2)**2*x(2)*y(2)+z(3)**2*x(3)*y(3))
s_56=4.*sc*(x(1)**2*y(1)*z(1)+x(2)**2*y(2)*z(2)+x(3)**2*y(3)*z(3))
s_46=4.*sc*(y(1)**2*x(1)*z(1)+y(2)**2*x(2)*z(2)+y(3)**2*x(3)*z(3))
s_45=4.*sc*(z(1)**2*x(1)*y(1)+z(2)**2*x(2)*y(2)+z(3)**2*x(3)*y(3))
s_44=s44+4.*sc*(y(1)**2*z(1)**2+y(2)**2*z(2)**2+y(3)**2*z(3)**2)
s_55=s44+4.*sc*(x(1)**2*z(1)**2+x(2)**2*z(2)**2+x(3)**2*z(3)**2)
s_66=s44+4.*sc*(x(1)**2*y(1)**2+x(2)**2*y(2)**2+x(3)**2*y(3)**2)
s(1, 1)=s_11
s(1, 2)=s_12
s(1, 3)=s_13
s(1, 4)=s_14
s(1, 5)=s_15
s(1, 6)=s_16
s(2, 1)=s_12
s(2, 2)=s_22
s(2, 3)=s_23
s(2, 4)=s_24
s(2, 5)=s_25
s(2, 6)=s_26
s(3, 1)=s_13
s(3, 2)=s_23
s(3, 3)=s_33
s(3, 4)=s_34
s(3, 5)=s_35
s(3, 6)=s_36
s(4, 1)=s_14
s(4, 2)=s_24
s(4, 3)=s_34
s(4, 4)=s_44
s(4, 5)=s_45
s(4, 6)=s_46
s(5, 1)=s_15
s(5, 2)=s_25
s(5, 3)=s_35
s(5, 4)=s_45
s(5, 5)=s_55
s(5, 6)=s_56
s(6, 1)=s_16
s(6, 2)=s_26
s(6, 3)=s_36
s(6, 4)=s_46
s(6, 5)=s_56
s(6, 6)=s_66
end subroutine elasticity_calc_s
!
!---------------------
!
!
! rotate valong and vnorm vectors (atound vperp) to include the
! affect of the asymmetry angle
!
! alpha is in degrees
!
subroutine elasticity_apply_asymmetry(alpha,vnorm0,valong0,vperp0,&
vnorm ,valong ,vperp)
real(kind=skr),dimension(3), intent(in) :: valong0,vperp0,vnorm0
real(kind=skr), intent(in) :: alpha
real(kind=skr),dimension(3), intent(out):: valong,vperp,vnorm
real(kind=skr),dimension(3) :: vtmp1
real(kind=skr) :: angle
call check_screw(vperp0,valong0,vnorm0)
! rotate valong an angle alpha
vperp = vperp0/sqrt(sum(vperp0*vperp0)) !normalized axis (vperp)
! rotation of an angle alpha (as defined in xop) in the
! screw direction around vperp to put back valong in the
! y direction
angle = alpha*torad
valong = valong0/sqrt(sum(valong0*valong0)) !normalized valong
call rodrigues(valong, vperp , angle, vtmp1)
valong = vtmp1/sqrt(sum(vtmp1*vtmp1) )
! vnorm is perpendicular to both vperp and valong
!call cross(vperp,valong,vnorm)
!vnorm = vnorm/sqrt(sum(vnorm*vnorm))
! same for vnorm
vnorm = vnorm0/sqrt(sum(vnorm0*vnorm0) )
call rodrigues(vnorm, vperp , angle, vtmp1)
vnorm = vtmp1/sqrt(sum(vtmp1*vtmp1) )
call check_screw(vperp,valong,vnorm)
end subroutine elasticity_apply_asymmetry
!
!---------------------
!
subroutine elasticity_report(elas,funit)
implicit none
type(crystalElasticity),intent(in) :: elas
integer(kind=ski),intent(in) :: funit
integer(kind=ski) :: i
write(funit,*) ' '
write(funit,'("input type: "I8)') elas%ielasticity
select case (elas%ielasticity)
case(0)
write(funit,'("Poisson ratio: "f11.3)') elas%poisson
case(1)
write(funit,'("crystalindex: "I8)') elas%crystalindex
write(funit,'("hkl: "3f8.1)') elas%hkl
write(funit,'("alpha [deg]: "f8.1)') elas%alpha
write(funit,*) ' '
write(funit,*) 'Crystallographic directions not affected by asymmetry:'
write(funit,'("valong0: "3f8.1)') elas%valong0
write(funit,'("vnorm0: "3f8.1)') elas%vnorm0
write(funit,'("vperp0: "3f8.1)') elas%vperp0
write(funit,*) ' '
write(funit,*) 'Crystallographic directions (rotated according asymmetry, normalized):'
write(funit,'("valong: "3f8.3)') elas%valong
write(funit,'("vnorm: "3f8.3)') elas%vnorm
write(funit,'("vperp: "3f8.3)') elas%vperp
case(2)
write(funit,'("crystalindex: "I8)') elas%crystalindex
write(funit,'("alpha [deg]: "f8.1)') elas%alpha
write(funit,*) ' '
write(funit,*) 'Crystallographic directions not affected by asymmetry:'
write(funit,'("valong0: "3f8.1)') elas%valong0
write(funit,'("vnorm0: "3f8.1)') elas%vnorm0
write(funit,'("vperp0: "3f8.1)') elas%vperp0
write(funit,*) ' '
write(funit,*) 'Crystallographic directions (rotated according asymmetry, normalized):'
write(funit,'("valong: "3f8.3)') elas%valong
write(funit,'("vnorm: "3f8.3)') elas%vnorm
write(funit,'("vperp: "3f8.3)') elas%vperp
case(3)
write(funit,*) ' '
write(funit,'(a)') 'input file with compliance tensor s: '//trim(elas%fileelasticity)
case default
print*,'Error: Undefined entry: ',elas%ielasticity
stop
end select
write(funit,*) ' '
write(funit,'(a)') 'compliance tensor s: '
do i=1,6
write(funit,'(6F10.3)') elas%s(i,:)
end do
write(funit,*) ' '
write(funit,'("Poisson ratio meridional -s(1,2)/s(2,2): "f18.5)') &
-elas%s(1,2)/elas%s(2,2)
write(funit,'("Poisson ratio sagittal -s(1,2)/s(1,1): "f18.5)') &
-elas%s(1,2)/elas%s(1,1)
write(funit,*) ' '
end subroutine elasticity_report
!
!---------------------
!
!
! fills crystalElasticity inputs from terminal
!
subroutine elasticity_prompt(elas)
implicit none
type(crystalElasticity),intent(inout) :: elas
!
Write(6,*)'Elasticity info. Obtain compliance tensor (CT) from: '
Write(6,*)'[0] Poisson ratio (isotropic crystal)'
Write(6,*)'[1] hkl (for Si/Ge/C)'
Write(6,*)'[2] crystallographic directions (for Si/Ge/C)'
Write(6,*)'[3] external file'
elas%ielasticity = irint(' <?>')
select case (elas%ielasticity)
case(0)
elas%poisson = rnumber('Poisson ratio: ')
case(1)
elas%crystalindex = irint('CrystalIndex: 0,1,2=Si,3=Ge,4=Diamond: ')
elas%alpha = rnumber('alpha [deg]: ')
Write(6,*)'Input h k l:'
Read(*,*) elas%hkl
case(2)
elas%crystalindex = irint('CrystalIndex: 0,1,2=Si,3=Ge,4=Diamond: ')
elas%alpha = 0.0
elas%alpha = rnumber('alpha [deg]: ')
elas%valong0 = 0.0
elas%vperp0 = 0.0
elas%vnorm0 = 0.0
Write(6,*)'Input valong: '
Read(*,*) elas%valong0
Write(6,*)'Input vnorm: '
Read(*,*) elas%vnorm0
Write(6,*)'Input vperp: '
Read(*,*) elas%vperp0
if ((elas%vperp0(1).eq.0) .and. (elas%vperp0(2).eq.0) &
.and. (elas%vperp0(3).eq.0)) then
call cross(elas%valong0,elas%vnorm0,elas%vperp0)
print *,'Calculated vperp0: ',elas%vperp0
endif
if ((elas%vnorm0(1).eq.0) .and. (elas%vnorm0(2).eq.0) &
.and. (elas%vnorm0(3).eq.0)) then
call cross(elas%vperp0,elas%valong0,elas%vnorm0)
print *,'Calculated vnorm0: ',elas%vnorm0
endif
if ((elas%valong0(1).eq.0) .and. (elas%valong0(2).eq.0) &
.and. (elas%valong0(3).eq.0)) then
call cross(elas%vnorm0,elas%vperp0,elas%valong0)
print *,'Calculated valong0: ',elas%valong0
endif
call check_screw(elas%vperp0,elas%valong0,elas%vnorm0)
case(3)
elas%crystalindex=-1
elas%alpha=0.0
elas%hkl=0.0
elas%valong0=0.0
elas%vnorm0=0.0
elas%vperp0=0.0
elas%valong=0.0
elas%vnorm=0.0
elas%vperp=0.0
elas%fileelasticity=rstring('File name containing compliance tensor: ')
case default
print*,'Error: Undefined entry: ',elas%ielasticity
stop
end select
end subroutine elasticity_prompt
!
!---------------------
!
!
! fills calculated tags in crystalElasticity structure
!
subroutine elasticity_calc(elas)
type(crystalElasticity),intent(inout) :: elas
integer(kind=ski):: i,iscan,alphaN,itmp
real(kind=skr) :: alphamin,alphamax,alphastep
select case (elas%ielasticity)
case(0)
elas%s = 0.0
elas%s(1,1) = 1.0
elas%s(2,2) = 1.0
elas%s(3,3) = 1.0
elas%s(1,2) = -elas%poisson
elas%s(2,1) = -elas%poisson
elas%s(2,3) = -elas%poisson
elas%s(3,2) = -elas%poisson
case(1)
call elasticity_calc_default(&
elas%hkl,&
elas%vnorm0, elas%valong0, elas%vperp0)
call elasticity_apply_asymmetry(elas%alpha, &
elas%vnorm0, elas%valong0, elas%vperp0, &
elas%vnorm, elas%valong, elas%vperp)
call elasticity_calc_s(&
elas%crystalindex,&
elas%vnorm, elas%valong, elas%vperp,&
elas%s)
case(2)
call elasticity_apply_asymmetry(elas%alpha, &
elas%vnorm0, elas%valong0, elas%vperp0, &
elas%vnorm, elas%valong, elas%vperp )
call elasticity_calc_s(&
elas%crystalindex,&
elas%vnorm, elas%valong, elas%vperp,&
elas%s)
case(3)
open (20,FILE=elas%fileElasticity,STATUS='OLD')
read(20,*) elas%s
close(20)
case default
print*,'Error: Undefined entry: ',elas%ielasticity
stop
end select
end subroutine elasticity_calc
!
!---------------------
!
!
! makes a scan of the elastic constants as a function of the asymmetry angle
!
subroutine elasticity_scan(elas,alphamin,alphamax,alphan)
implicit none
type(crystalElasticity),intent(in) :: elas
real(kind=skr),intent(in) :: alphamin,alphamax
integer(kind=ski),intent(in) :: alphaN
real(kind=skr) :: alphastep
integer(kind=ski):: i,iscan,iunit
type(crystalElasticity) :: elas_localcopy
iunit = 6
elas_localcopy = elas
elas_localcopy%alpha = 0.0
call elasticity_apply_asymmetry(elas_localcopy%alpha, &
elas_localcopy%vnorm0, elas_localcopy%valong0, elas_localcopy%vperp0, &
elas_localcopy%vnorm, elas_localcopy%valong, elas_localcopy%vperp )
call elasticity_calc_s(&
elas_localcopy%crystalindex,&
elas_localcopy%vnorm, elas_localcopy%valong, elas_localcopy%vperp,&
elas_localcopy%s)
!call elasticity_report(elas_localcopy,iunit)
OPEN (20,FILE='compliance.spec',STATUS='UNKNOWN')
write(20,'(a)') '#F compliance.spec'
write(20,'(a)') '#S 1 scan alpha '
write(20,'(a)') '#N 24'
write(20,'(a)') '#L alphaX alpha chi s11 s12 s13 s14 s15 s16 s22 s23 s24 s25 s26 s33 s34 s35 s36 s44 s45 s46 s55 s56 s66'
alphastep = (alphamax-alphamin)/(alphan-1)
do i=1,alphan
elas_localcopy%alpha = alphamin + (i-1)*alphastep
call elasticity_apply_asymmetry(elas_localcopy%alpha, &
elas_localcopy%vnorm0, elas_localcopy%valong0, elas_localcopy%vperp0, &
elas_localcopy%vnorm, elas_localcopy%valong, elas_localcopy%vperp )
call elasticity_calc_s(&
elas_localcopy%crystalindex,&
elas_localcopy%vnorm, elas_localcopy%valong, elas_localcopy%vperp,&
elas_localcopy%s)
!write(20,'(a)') '#L alpha s33 s13(23) s35(34) s34(35)'
!write(76,*) elas_localcopy%alpha, elas_localcopy%valong, elas_localcopy%vnorm
write(20,*) elas_localcopy%alpha, &
180d0-elas_localcopy%alpha, &
90d0-elas_localcopy%alpha,&
elas_localcopy%s(1,1), &
elas_localcopy%s(1,2), &
elas_localcopy%s(1,3), &
elas_localcopy%s(1,4), &
elas_localcopy%s(1,5), &
elas_localcopy%s(1,6), &
elas_localcopy%s(2,2), &
elas_localcopy%s(2,3), &
elas_localcopy%s(2,4), &
elas_localcopy%s(2,5), &
elas_localcopy%s(2,6), &
elas_localcopy%s(3,3), &
elas_localcopy%s(3,4), &
elas_localcopy%s(3,5), &
elas_localcopy%s(3,6), &
elas_localcopy%s(4,4), &
elas_localcopy%s(4,5), &
elas_localcopy%s(4,6), &
elas_localcopy%s(5,5), &
elas_localcopy%s(5,6), &
elas_localcopy%s(6,6)
if (elas_localcopy%alpha .eq. 112) call elasticity_report(elas_localcopy,iunit)
end do
close(20)
write (*,*) 'elasticity_scan: File compliance.spec written to disk.'
end subroutine elasticity_scan
!
!---------------------
!
!
!---------------------
!
!
! from a hkl direction calculate default crystal cut:
! vnorm = hkl
! vperp a perpendicular to hkl
! valong = cross product of vnorm,vperp
!
subroutine check_screw(xx,yy,zz)
implicit none
real(kind=skr),dimension(3),intent(in) :: xx,yy,zz
real(kind=skr),dimension(3) :: vtmp1,vtmp2,vtmp3
real(kind=skr) :: mtmp1,mtmp2
call cross(xx,yy,vtmp1)
vtmp1=vtmp1/sqrt(sum(vtmp1*vtmp1))
vtmp2=zz/sqrt(sum(zz*zz))
vtmp3 = vtmp1-vtmp2
!print*,'<><><><><><><><><><> DIFF1: ',vtmp3,sum(vtmp3*vtmp3)
if (sum(vtmp3*vtmp3) .gt. 1d-6) stop "CHECK_SCREW: lack of orthogonality..."
call cross(yy,zz,vtmp1)
vtmp1=vtmp1/sqrt(sum(vtmp1*vtmp1))
vtmp2=xx/sqrt(sum(xx*xx))
vtmp3 = vtmp1-vtmp2
!print*,'<><><><><><><><><><> DIFF2: ',vtmp1-vtmp2,sum(vtmp1*vtmp1)-sum(vtmp2*vtmp2)
if (sum(vtmp3*vtmp3) .gt. 1d-6) stop "CHECK_SCREW: lack of orthogonality..."
call cross(zz,xx,vtmp1)
vtmp1=vtmp1/sqrt(sum(vtmp1*vtmp1))
vtmp2=yy/sqrt(sum(yy*yy))
vtmp3 = vtmp1-vtmp2
!print*,'<><><><><><><><><><> DIFF3: ',vtmp1-vtmp2,sum(vtmp1*vtmp1)-sum(vtmp2*vtmp2)
if (sum(vtmp3*vtmp3) .gt. 1d-6) stop "CHECK_SCREW: lack of orthogonality..."
end subroutine check_screw
END MODULE elasticity