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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 module opt_bubble
!This module contains the bubble option which can be used to create voids with specific pressures of certain atoms !This module contains the bubble option which can be used to create voids with specific pressures of certain atoms
use atoms
use parameters use parameters
use elements use elements
use box use box
@ -8,7 +9,7 @@ module opt_bubble
implicit none implicit none
real(kind=dp), private :: br, bt, bp, c(3) real(kind=dp), private :: br, brat, c(3)
character(len=2), private :: species character(len=2), private :: species
public public
@ -16,8 +17,8 @@ module opt_bubble
subroutine bubble(arg_pos) subroutine bubble(arg_pos)
integer, intent(inout) :: arg_pos integer, intent(inout) :: arg_pos
integer :: new_type, n, j, i integer :: new_type, n, j, i, atom_num_pre
real(kind = dp) :: p(3), rand, factor, per, vol real(kind = dp) :: p(3), rand, factor, per, vol, mass
print *, '------------------------------------------------------------' print *, '------------------------------------------------------------'
print *, 'Option Bubble' 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 !Now we use the existing group code to delete a sphere which represents the bubble
centroid=c centroid=c
radius = br radius = br
type='both' type='all'
gshape='sphere' gshape='sphere'
group_nodes = .true. group_nodes = .true.
call get_group call get_group
call refine_group call refine_group
call get_group call get_group
atom_num_pre= atom_num
call delete_group call delete_group
!Now we create a new atom type with the desired species !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 !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 !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
factor = 1.0e24/6.02214e23 n = brat*(atom_num_pre-atom_num)
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
print *, "Adding ", n, " atoms of species ", species print *, "Adding ", n, " atoms of species ", species
!Now add n atoms randomly within the sphere !Now add n atoms randomly within the sphere
@ -79,34 +82,33 @@ module opt_bubble
integer :: i, arglen integer :: i, arglen
character(len=100) :: tmptxt character(len=100) :: tmptxt
!First read in the bubble centroid !First read in the bubble centroid
do i = 1, 3 do i = 1, 3
arg_pos = arg_pos + 1 arg_pos = arg_pos + 1
call get_command_argument(arg_pos, tmptxt, arglen) call get_command_argument(arg_pos, tmptxt, arglen)
print *, trim(adjustl(tmptxt))
call parse_pos(i, tmptxt, c(i)) call parse_pos(i, tmptxt, c(i))
end do end do
!Now the bubble radius !Now the bubble radius
arg_pos = arg_pos + 1 arg_pos = arg_pos + 1
call get_command_argument(arg_pos, tmptxt, arglen) call get_command_argument(arg_pos, tmptxt, arglen)
print *, trim(adjustl(tmptxt))
if(arglen == 0) stop "Missing bubble radius" if(arglen == 0) stop "Missing bubble radius"
read(tmptxt, *) br read(tmptxt, *) br
!Now bubble pressure !Now bubble ratio
arg_pos = arg_pos + 1 arg_pos = arg_pos + 1
call get_command_argument(arg_pos, tmptxt, arglen) call get_command_argument(arg_pos, tmptxt, arglen)
if(arglen == 0) stop "Missing bubble pressure" print *, trim(adjustl(tmptxt))
read(tmptxt, *) bp 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 !Now the bubble species
arg_pos = arg_pos + 1 arg_pos = arg_pos + 1
call get_command_argument(arg_pos, species, arglen) call get_command_argument(arg_pos, species, arglen)
print *, species
if(arglen == 0) stop "Missing bubble species" if(arglen == 0) stop "Missing bubble species"
arg_pos = arg_pos +1 arg_pos = arg_pos +1