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Update to change style of restart and pycac.out files

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This commit is contained in:
Alex Selimov 2021-02-16 09:37:25 -05:00
parent fc8186f3a1
commit 2e7571cfa5
2 changed files with 3 additions and 3 deletions
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5
src/elements.f90
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@ -405,7 +405,7 @@ module elements
!Internal variables !Internal variables
integer :: it, is, ir, ibasis, inod, ia, bnum, lat_type_temp integer :: it, is, ir, ibasis, inod, ia, bnum, lat_type_temp
real(kind=dp), allocatable :: a_shape(:) real(kind=dp) :: a_shape(max_ng_node)
real(kind=dp) :: t, s, r real(kind=dp) :: t, s, r
!Initialize some variables !Initialize some variables
@ -428,7 +428,6 @@ module elements
select case(trim(adjustl(type))) select case(trim(adjustl(type)))
case('fcc','bcc') case('fcc','bcc')
allocate(a_shape(8))
!Now loop over all the possible sites !Now loop over all the possible sites
do it = 1, esize do it = 1, esize
t = (1.0_dp*(it-1)-(esize-1)/2)/(1.0_dp*(esize-1)/2) t = (1.0_dp*(it-1)-(esize-1)/2)/(1.0_dp*(esize-1)/2)
@ -468,7 +467,7 @@ module elements
subroutine rhombshape(r,s,t, shape_fun) subroutine rhombshape(r,s,t, shape_fun)
!Shape function for rhombohedral elements !Shape function for rhombohedral elements
real(kind=8), intent(in) :: r, s, t real(kind=8), intent(in) :: r, s, t
real(kind=8), intent(out) :: shape_fun(8) real(kind=8), intent(out) :: shape_fun(:)
shape_fun(1) = (1.0-r)*(1.0-s)*(1.0-t)/8.0 shape_fun(1) = (1.0-r)*(1.0-s)*(1.0-t)/8.0
shape_fun(2) = (1.0+r)*(1.0-s)*(1.0-t)/8.0 shape_fun(2) = (1.0+r)*(1.0-s)*(1.0-t)/8.0

1
src/io.f90
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@ -241,6 +241,7 @@ module io
open(unit=11, file=trim(adjustl(file)), action='write', status='replace',position='rewind') open(unit=11, file=trim(adjustl(file)), action='write', status='replace',position='rewind')
print *, max_basisnum, max_esize
!Write header information !Write header information
write(11,1) timestep write(11,1) timestep