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Added efill option

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Alex Selimov 2020-05-20 15:09:12 -04:00
parent 8693d7aaa9
commit 5dda0e3b81
2 changed files with 11 additions and 15 deletions
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17
README.md
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@ -45,16 +45,6 @@ Default orientation is `[100] [010] [001]`. If this keyword is present then the
*Example:* `orient [-112] [110] [-11-1]` *Example:* `orient [-112] [110] [-11-1]`
**Basis**
```
basis num atom_name x y z
```
Default basis has `atom_name = name` with position (0,0,0). If used then the `atom_name x y z` must be include `num` times.
*Example:* `basis 2 Mg 0 0 0 Mg 0.5 0.288675 0.81647`
**Duplicate** **Duplicate**
``` ```
@ -92,6 +82,13 @@ basis basisnum bname bx by bz
``` ```
This function allows you to define a custom basis. `bname bx by bz` must be repeated `basisnum` times. This function allows you to define a custom basis. `bname bx by bz` must be repeated `basisnum` times.
**efill**
```
efill
```
This command will rerun the creation algorithm with multiple times starting with an esize of `esize` and decreasing it by half on every iteration in an effort to maximize the reduction of degrees of freedom in the system.
### Mode Convert ### Mode Convert
``` ```

9
src/mode_create.f90
View File

@ -151,11 +151,11 @@ module mode_create
curr_esize=esize curr_esize=esize
do ei = 1, esize_nums do ei = 1, esize_nums
if(i < esize_index(ei)) then if(i <= esize_index(ei)) then
call add_element(element_type, curr_esize, 1, 1, r_node_temp) call add_element(element_type, curr_esize, 1, 1, r_node_temp)
exit exit
end if end if
curr_esize=curr_esize/2 + 1 curr_esize=esize/(2**ei) - 1
end do end do
end do end do
end if end if
@ -257,7 +257,6 @@ module mode_create
end do end do
case('efill') case('efill')
arg_pos=arg_pos+1
efill = .true. efill = .true.
case default case default
!If it isn't an option then you have to exit !If it isn't an option then you have to exit
@ -340,7 +339,7 @@ module mode_create
esize_nums=0 esize_nums=0
do while (curr_esize >= 7) do while (curr_esize >= 7)
esize_nums=esize_nums+1 esize_nums=esize_nums+1
curr_esize = curr_esize/2 + 1 curr_esize = esize/(2**esize_nums) -1
end do end do
else else
esize_nums=1 esize_nums=1
@ -497,7 +496,7 @@ module mode_create
end do end do
end do end do
esize_index(ei) = lat_ele_num esize_index(ei) = lat_ele_num
curr_esize=curr_esize/2 + 1 curr_esize=esize/(2**ei) - 1
end do end do
!Now figure out how many lattice points could not be contained in elements !Now figure out how many lattice points could not be contained in elements
allocate(r_atom_lat(3,count(lat_points))) allocate(r_atom_lat(3,count(lat_points)))