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Fix stress calculation

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This commit is contained in:
Alex Selimov 2021-07-23 10:53:47 -04:00
parent 586c1f002c
commit 8eac9be895
2 changed files with 4 additions and 8 deletions
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2
src/io.f90
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@ -678,7 +678,7 @@ module io
! stop 3 ! stop 3
! end if ! end if
select case(trim(adjustl(mode))) select case(trim(adjustl(mode)))
case('--calc', '--convert','--metric') case('--calc', '--convert','--metric', '--da')
infilenum = infilenum+1 infilenum = infilenum+1
infiles(infilenum) = temp_infile infiles(infilenum) = temp_infile
case default case default

10
src/mode_calc.f90
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@ -67,23 +67,19 @@ module mode_calc
calculated = 0 calculated = 0
do i = 1, atom_num do i = 1, atom_num
do j = 1, 6 do j = 1, 6
calculated(j) = calculated(j) + virial_atom(j, i) calculated(j) = calculated(j) - virial_atom(j, i)
end do end do
end do end do
!Sum the nodal virials !Sum the nodal virials
do i = 1, ele_num do i = 1, ele_num
avg_virial(:) = 0
do inod = 1, ng_node(lat_ele(i)) do inod = 1, ng_node(lat_ele(i))
do ibasis = 1, basisnum(lat_ele(i)) do ibasis = 1, basisnum(lat_ele(i))
do j = 1,6 do j = 1,6
avg_virial(j) = avg_virial(j) + virial_node(j,ibasis,inod,i)/(basisnum(lat_ele(i))*ng_node(lat_ele(i))) calculated(j) = calculated(j) - virial_node(j,ibasis,inod,i)*(size_ele(i)**3)/ng_node(lat_ele(i))
end do end do
end do end do
end do end do
!Now add the total virial from the element
calculated = calculated + avg_virial*(esize**3.0_dp)
end do end do
!Now calculate the total box virial and convert to GPa !Now calculate the total box virial and convert to GPa