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Current working changes with some updates to comments for accuracy

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This commit is contained in:
Alex Selimov 2020-10-23 11:37:28 -04:00
parent 6e08517697
commit 2ea388b82a
4 changed files with 13 additions and 13 deletions
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5
src/elements.f90
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@ -501,6 +501,7 @@ module elements
!We go from largest index to smallest index just to make sure that we don't miss
!accidentally overwrite values which need to be deleted
do i = num, 1, -1
node_num = node_num - ng_node(lat_ele(sorted_index(i)))
if(sorted_index(i) == ele_num) then
r_node(:,:,:,sorted_index(i)) = 0.0_dp
type_ele(sorted_index(i)) =''
@ -509,7 +510,6 @@ module elements
sbox_ele(sorted_index(i)) = 0
tag_ele(sorted_index(i)) = 0
else
node_num = node_num - ng_node(lat_ele(sorted_index(i)))
r_node(:,:,:,sorted_index(i)) = r_node(:,:,:,ele_num)
type_ele(sorted_index(i)) = type_ele(ele_num)
size_ele(sorted_index(i)) = size_ele(ele_num)
@ -538,8 +538,7 @@ module elements
max_bd(:) = -huge(1.0_dp)
min_bd(:) = huge(1.0_dp)
do i = 1, atom_num
do i = 1, atom_num
do j = 1, 3
if (r_atom(j,i) > max_bd(j)) max_bd(j) = r_atom(j,i) + tol
if (r_atom(j,i) < min_bd(j)) min_bd(j) = r_atom(j,i) - tol

18
src/mode_metric.f90
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@ -10,11 +10,11 @@ module mode_metric
integer :: nfiles
character(len=100) :: metric_type
real(kind=dp), allocatable :: met(:,:)
real(kind=dp) :: rc_off
!Save reference positions
integer :: np, npreal, nmet
real(kind=dp), allocatable :: r_zero(:,:), r_curr(:,:)
real(kind=dp), allocatable :: r_zero(:,:), r_curr(:,:), met(:,:)
public
contains
@ -37,7 +37,6 @@ module mode_metric
!Now read the first file
call read_in(1, (/ 0.0_dp, 0.0_dp, 0.0_dp /), temp_box_bd)
np = atom_num + max_basisnum*max_ng_node*ele_num
print *,np
allocate(r_zero(3,atom_num+max_basisnum*max_ng_node*ele_num), &
r_curr(3,atom_num+max_basisnum*max_ng_node*ele_num))
r_zero(:,:) = -huge(1.0_dp)
@ -101,18 +100,23 @@ module mode_metric
stop 3
end select
!Now read the cutoff radius
call get_command_argument(3,textholder,arglen)
if (arglen == 0) stop "Incomplete mode metric command, check documentation"
read(textholder, *) rc_off
!Now read the number of files to read and allocate the variables
call get_command_argument(3, textholder, arglen)
call get_command_argument(4, textholder, arglen)
if (arglen == 0) stop "Incomplete mode metric command, check documentation"
read(textholder, *) nfiles
!Now read the files to be read
do i = 1, nfiles
call get_command_argument(3+i, textholder, arglen)
call get_command_argument(4+i, textholder, arglen)
call get_in_file(textholder)
end do
arg_pos = 4+nfiles
arg_pos = 5+nfiles
return
end subroutine parse_command
@ -184,8 +188,6 @@ module mode_metric
integer :: i, inod, ibasis
npoints=0
print *, atom_num + max_ng_node*max_basisnum*ele_num
print *, rout(:,1)
if(atom_num > 0) then
do i = 1, atom_num

1
src/opt_disl.f90
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@ -561,7 +561,6 @@ module opt_disl
!Now reset the list for the scanning algorithm
delete_num = 0
!Now scan over all atoms again and find the closest vloop_size number of atoms to the initial atom
!that reside on the same plane. If loop_radius is > 0 then we build a circular vacancy cluster
if(loop_radius > 0) then
do i = 1, atom_num

2
src/opt_group.f90
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@ -87,7 +87,7 @@ module opt_group
continue
case default
print *, "Select_type ", trim(adjustl(type)), " is not an accept group selection criteria. ", &
"Please select from atoms, nodes, or both."
"Please select from atoms, elements, or both."
end select
arg_pos = arg_pos + 1