forked from lijiext/lammps
185 lines
4.7 KiB
Fortran
185 lines
4.7 KiB
Fortran
! This program calculates elastic constants
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! Must be used with in.comb-elastic script, and reads output log.lammps
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! Written by T-R Shan, MSE, UF, Feb 2010
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program main
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implicit none
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integer :: i,j,k,l
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real*8 :: box(6,11),force(6,11),vol(11),eps(11),strbox(6,11)
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real*8 :: sumx,sumx2,sumy,sumxy,c11,c12,c13,c14,c15,c16,c33,c44,c66,bulk,shear
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character*7 :: header1
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open(5,status='old',file='log.lammps')
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do i=1,500
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read(5,'(a7)') header1
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if(header1.eq.'Step Lx')then
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do j=1,11
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read(5,*) k,(box(l,j),l=1,6),(force(l,j),l=1,6)
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vol(j)=box(1,j)*box(2,j)*box(3,j)*dsqrt(1-(box(4,j)/box(1,j))*(box(4,j)/box(1,j))-(box(6,j)/box(3,j))*(box(6,j)/box(3,j)-(box(5,j)/box(3,j))*(box(5,j)/box(3,j))))
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eps(j)=(box(1,j)-box(1,1))/box(1,1)
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do l=1,6
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strbox(l,j)=force(l,j)/vol(j)/1.0d4
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enddo
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enddo
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exit
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endif
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enddo
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!! C11
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sumx = 0.0; sumx2 = 0.0; sumy = 0.0; sumxy = 0.0
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do j=2,11
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sumx = sumx + eps(j)
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sumx2= sumx2+ eps(j)*eps(j)
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sumy = sumy + strbox(1,j)
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sumxy= sumxy+ strbox(1,j)*eps(j)
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enddo
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c11 = (sumxy-sumx*sumy/10.0)/(sumx2-sumx*sumx/10.0)
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!! C12
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sumy = 0.0; sumxy = 0.0
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do j=2,11
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sumy = sumy + strbox(2,j)
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sumxy= sumxy+ strbox(2,j)*eps(j)
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enddo
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c12 = (sumxy-sumx*sumy/10.0)/(sumx2-sumx*sumx/10.0)
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!! C13
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sumy = 0.0; sumxy = 0.0
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do j=2,11
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sumy = sumy + strbox(3,j)
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sumxy= sumxy+ strbox(3,j)*eps(j)
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enddo
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c13 = (sumxy-sumx*sumy/10.0)/(sumx2-sumx*sumx/10.0)
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!! C14
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sumy = 0.0; sumxy = 0.0
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do j=2,11
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sumy = sumy + strbox(4,j)
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sumxy= sumxy+ strbox(4,j)*eps(j)
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enddo
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c14 = (sumxy-sumx*sumy/10.0)/(sumx2-sumx*sumx/10.0)
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!! C15
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sumy = 0.0; sumxy = 0.0
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do j=2,11
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sumy = sumy + strbox(5,j)
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sumxy= sumxy+ strbox(5,j)*eps(j)
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enddo
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c15 = (sumxy-sumx*sumy/10.0)/(sumx2-sumx*sumx/10.0)
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!! C16
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sumy = 0.0; sumxy = 0.0
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do j=2,11
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sumy = sumy + strbox(6,j)
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sumxy= sumxy+ strbox(6,j)*eps(j)
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enddo
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c16 = (sumxy-sumx*sumy/10.0)/(sumx2-sumx*sumx/10.0)
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!! C33
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do i=1,500
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read(5,'(a7)') header1
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if(header1.eq.'Step Lx')then
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do j=1,11
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read(5,*) k,(box(l,j),l=1,6),(force(l,j),l=1,6)
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vol(j)=box(1,j)*box(2,j)*box(3,j)*dsqrt(1-(box(4,j)/box(1,j))*(box(4,j)/box(1,j))-(box(6,j)/box(3,j))*(box(6,j)/box(3,j)-(box(5,j)/box(3,j))*(box(5,j)/box(3,j))))
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eps(j)=(box(3,j)-box(3,1))/box(3,1)
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do l=1,6
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strbox(l,j)=force(l,j)/vol(j)/1.0d4
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enddo
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enddo
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exit
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endif
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enddo
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sumx = 0.0; sumx2 = 0.0; sumy = 0.0; sumxy = 0.0
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do j=2,11
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sumx = sumx + eps(j)
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sumx2= sumx2+ eps(j)*eps(j)
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sumy = sumy + strbox(3,j)
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sumxy= sumxy+ strbox(3,j)*eps(j)
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enddo
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c33 = (sumxy-sumx*sumy/10.0)/(sumx2-sumx*sumx/10.0)
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!! C44
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do i=1,500
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read(5,'(a7)') header1
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if(header1.eq.'Step Lx')then
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do j=1,11
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read(5,*) k,(box(l,j),l=1,6),(force(l,j),l=1,6)
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vol(j)=box(1,j)*box(2,j)*box(3,j)*dsqrt(1.0-(box(4,j)/box(1,j))*(box(4,j)/box(1,j))-(box(6,j)/box(3,j))*(box(6,j)/box(3,j)-(box(5,j)/box(3,j))*(box(5,j)/box(3,j))))
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do l=1,6
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strbox(l,j)=force(l,j)/vol(j)/1.0d4
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enddo
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enddo
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exit
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endif
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enddo
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sumx = 0.0; sumx2 = 0.0; sumy = 0.0; sumxy = 0.0
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do j=2,11
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eps(j)=asin(box(6,j)/box(3,j))
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sumx = sumx + eps(j)
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sumx2= sumx2+ eps(j)*eps(j)
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sumy = sumy + strbox(6,j)
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sumxy= sumxy+ strbox(6,j)*eps(j)
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enddo
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c44 = (sumxy-sumx*sumy/10.0)/(sumx2-sumx*sumx/10.0)
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!! C66
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do i=1,500
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read(5,'(a7)') header1
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if(header1.eq.'Step Lx')then
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do j=1,11
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read(5,*) k,(box(l,j),l=1,6),(force(l,j),l=1,6)
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vol(j)=box(1,j)*box(2,j)*box(3,j)*dsqrt(1.0-(box(4,j)/box(1,j))*(box(4,j)/box(1,j))-(box(6,j)/box(3,j))*(box(6,j)/box(3,j)-(box(5,j)/box(3,j))*(box(5,j)/box(3,j))))
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do l=1,6
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strbox(l,j)=force(l,j)/vol(j)/1.0d4
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enddo
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enddo
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exit
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endif
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enddo
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sumx = 0.0; sumx2 = 0.0; sumy = 0.0; sumxy = 0.0
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do j=2,11
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eps(j)=asin(box(4,j)/box(1,j))
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sumx = sumx + eps(j)
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sumx2= sumx2+ eps(j)*eps(j)
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sumy = sumy + strbox(4,j)
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sumxy= sumxy+ strbox(4,j)*eps(j)
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enddo
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c66 = (sumxy-sumx*sumy/10.0)/(sumx2-sumx*sumx/10.0)
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bulk=(c11*2.0+c33)/9.0+2.0*(c12+c13*2.0)/9.0
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shear=(2.*c11+c33-c12-2.*c13)/15.+(2.*c44+c66)/5.
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write(*,*)
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write(*,*)'Elastic constants (GPa):'
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write(*,101) 'C11 = ',c11
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write(*,101) 'C12 = ',c12
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write(*,101) 'C13 = ',c13
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write(*,101) 'C14 = ',c14
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write(*,101) 'C15 = ',c15
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write(*,101) 'C16 = ',c16
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write(*,101) 'C33 = ',c33
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write(*,101) 'C44 = ',c44
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write(*,101) 'C66 = ',c66
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write(*,101) 'B = ',bulk
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write(*,101) 'G = ',shear
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write(5,*)
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write(5,*)'Elastic constants (GPa):'
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write(5,101) 'C11 = ',c11
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write(5,101) 'C12 = ',c12
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write(5,101) 'C13 = ',c13
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write(5,101) 'C14 = ',c14
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write(5,101) 'C15 = ',c15
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write(5,101) 'C16 = ',c16
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write(5,101) 'C33 = ',c33
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write(5,101) 'C44 = ',c44
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write(5,101) 'C66 = ',c66
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write(5,101) 'B = ',bulk
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write(5,101) 'G = ',shear
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101 format(a6,f11.3)
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stop
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end
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