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Change bubble code from pressure to ratio

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This commit is contained in:
Alex Selimov 2022-03-09 14:10:13 -05:00
parent 044bfe7e7f
commit a9833f53bf
1 changed files with 30 additions and 28 deletions
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58
src/opt_bubble.f90
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@ -1,6 +1,7 @@
module opt_bubble
!This module contains the bubble option which can be used to create voids with specific pressures of certain atoms
use atoms
use parameters
use elements
use box
@ -8,7 +9,7 @@ module opt_bubble
implicit none
real(kind=dp), private :: br, bt, bp, c(3)
real(kind=dp), private :: br, brat, c(3)
character(len=2), private :: species
public
@ -16,8 +17,8 @@ module opt_bubble
subroutine bubble(arg_pos)
integer, intent(inout) :: arg_pos
integer :: new_type, n, j, i
real(kind = dp) :: p(3), rand, factor, per, vol
integer :: new_type, n, j, i, atom_num_pre
real(kind = dp) :: p(3), rand, factor, per, vol, mass
print *, '------------------------------------------------------------'
print *, 'Option Bubble'
@ -28,34 +29,36 @@ module opt_bubble
!Now we use the existing group code to delete a sphere which represents the bubble
centroid=c
radius = br
type='both'
type='all'
gshape='sphere'
group_nodes = .true.
call get_group
call refine_group
call get_group
atom_num_pre= atom_num
call delete_group
!Now we create a new atom type with the desired species
call add_atom_type(species, new_type)
call atommass(species, mass)
call add_atom_type(mass, new_type)
!Now we calculate the number of atoms we need to add for the desired pressure
print *, "Creating a bubble with pressure", bp, " at temperature ", bt, " with radius ", br
factor = 1.0e24/6.02214e23
if (bp <= 10.0) then
per=factor*(3.29674113+4.51777872*bp**(-0.80473167))
else if (bp .le. 20.0) then
per=factor*(4.73419689-0.072919483*bp)
else
per=factor*(4.73419689-0.072919483*bp)
print *, 'warning: pressure is too high'
print *, 'equation of state is only valid for < 20 GPa'
endif
vol = 4.0*pi/3.0*br**3.0
!print *, "Creating a bubble with pressure", bp, " at temperature ", bt, " with radius ", br
!
!factor = 1.0e24/6.02214e23
!if (bp <= 10.0) then
! per=factor*(3.29674113+4.51777872*bp**(-0.80473167))
!else if (bp .le. 20.0) then
! per=factor*(4.73419689-0.072919483*bp)
!else
! per=factor*(4.73419689-0.072919483*bp)
! print *, 'warning: pressure is too high'
! print *, 'equation of state is only valid for < 20 GPa'
!endif
!vol = 4.0*pi/3.0*br**3.0
n = vol/per
n = brat*(atom_num_pre-atom_num)
print *, "Adding ", n, " atoms of species ", species
!Now add n atoms randomly within the sphere
@ -79,34 +82,33 @@ module opt_bubble
integer :: i, arglen
character(len=100) :: tmptxt
!First read in the bubble centroid
do i = 1, 3
arg_pos = arg_pos + 1
call get_command_argument(arg_pos, tmptxt, arglen)
print *, trim(adjustl(tmptxt))
call parse_pos(i, tmptxt, c(i))
end do
!Now the bubble radius
arg_pos = arg_pos + 1
call get_command_argument(arg_pos, tmptxt, arglen)
print *, trim(adjustl(tmptxt))
if(arglen == 0) stop "Missing bubble radius"
read(tmptxt, *) br
!Now bubble pressure
!Now bubble ratio
arg_pos = arg_pos + 1
call get_command_argument(arg_pos, tmptxt, arglen)
if(arglen == 0) stop "Missing bubble pressure"
read(tmptxt, *) bp
print *, trim(adjustl(tmptxt))
if(arglen == 0) stop "Missing bubble ratio"
read(tmptxt, *) brat
!Now bubble temperature
arg_pos = arg_pos + 1
call get_command_argument(arg_pos, tmptxt, arglen)
if(arglen == 0) stop "Missing bubble temperature"
read(tmptxt, *) bt
!Now the bubble species
arg_pos = arg_pos + 1
call get_command_argument(arg_pos, species, arglen)
print *, species
if(arglen == 0) stop "Missing bubble species"
arg_pos = arg_pos +1