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lammps/tools/mesont/TMDGen/TMDGen.f90

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Fortran
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program TMDGen !************************************************************************************
!
! Stand-alone generator of 3D CNT samples.
!
!---------------------------------------------------------------------------------------------------
!
! Intel Fortran
!
! Alexey N. Volkov, University of Alabama, avolkov1@ua.edu, 2020, Version 13.00
!
!***************************************************************************************************
use TMDGen3D
implicit none
!---------------------------------------------------------------------------------------------------
! Global variables
!---------------------------------------------------------------------------------------------------
integer*4 :: Nseg, Nnode
real*8 :: DS00
!---------------------------------------------------------------------------------------------------
! Body
!---------------------------------------------------------------------------------------------------
print *, 'TMD generator of 3D CNT samples, v. 13.00'
print '(a34,a,i10)', 'Maximum number of nanotubes', ' : ', MAX_TUBE
call SetRandomSeed ()
! Reading and printing of governing parameters
call LoadGoverningParameters ()
call PrintGoverningParameters ()
! Here we calculate the radius of nanotubes
RT0 = TPBA * sqrt ( 3.0d+00 * ( ChiIndM * ChiIndM + ChiIndN * ChiIndN + ChiIndM * ChiIndN ) ) / M_2PI;
! Here we calculate parameters of the desired sample
call InitSample ()
DS0 = DS0 * ( K_MDDU / 1.0d+03 )
call PrintSampleParameters ( 'Desired' )
DS00 = DS0
DS0 = DS0 / ( K_MDDU / 1.0d+03 )
call Generator3D ()
! Here we write the major output file with the sample
!call WriteOutputFile_old_format ()
!call WriteOutputFile ()
! Here we write an auxiliary Tecplot file to visualize the initial sample
!PrintTecplotFile ()
call WriteLAMMPSFile()
! Here we print parameters of the final sample
call PrintSampleParameters ( 'Final' )
print '(a34,a,f15.4,a)', 'Nanotube radius ', ' : ', RT0, ' a'
print '(a34,a,f15.4,a)', 'Nanotube length ', ' : ', LT0, ' a'
print '(a34,a,f15.4,a)', 'Nanotube mass ', ' : ', M_2PI * RT0 * LT0 * TPBM * TPBD, ' Da'
if ( SegType == 0 ) then
LSeg0 = LT0 / NSeg0
else
NSeg0 = int ( LT0 / LSeg0 ) + 1
LSeg0 = LT0 / NSeg0
end if
print '(a34,a,f15.4,a)', 'Nanotube segment length ', ' : ', LSeg0, ' a'
print '(a34,a,f15.4,a)', 'Nanotube segment mass ', ' : ', M_2PI * RT0 * LSeg0 * TPBM * TPBD, ' Da'
print '(a34,a,f15.4)', 'Desired / Real densities ', ' : ', DS00 / DS0
print '(a34,a,i10)', 'Real number of tubes', ' : ', NT
print '(a34,a,i10)', 'Real number of segments', ' : ', Nseg
print '(a34,a,i10)', 'Real number of nodes', ' : ', Nnode
contains !******************************************************************************************
subroutine DiscretizeTube ( X0, DL, NS, i ) !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! This function calculaats geometrical parameters that are necessary to represent straight
! tube i as a sequence of segments.
!-------------------------------------------------------------------------------------------
real*8, dimension(0:2), intent(out) :: X0
real*8, intent(out) :: DL
integer*4, intent(out) :: NS
integer*4, intent(in) :: i
!-------------------------------------------------------------------------------------------
real*8, dimension(0:2) :: X1
!-------------------------------------------------------------------------------------------
call GetTubeEnds ( X0, X1, i )
if ( SegType == 0 ) then
NS = NSeg0
else
NS = int ( LT(i) / LSeg0 ) + 1
end if
DL = LT(i) / NS
end subroutine DiscretizeTube !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
subroutine WriteOutputFile_old_format () !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! This function writes a dat file (version 2) with the initial nanotube sample.
! This file is used by TMD/TMDMPI to start a new simulation.
!-------------------------------------------------------------------------------------------
integer*4 :: Fuid, i, j, NTS, Prop
real*8 :: DL, L, L00, M00, I00, J00, C00, LL00, MM00, II00, JJ00, CC00
real*8, dimension(0:2) :: X, X0
logical*4 :: PrintNode
!-------------------------------------------------------------------------------------------
Fuid = OpenFile ( 'TMDGen_old.dat', "wt", "" )
write ( unit = Fuid, fmt = '(i12)' ) 3
write ( unit = Fuid, fmt = '(2i4,4e20.12)' ) ChiIndM, ChiIndN, RT0, TPBA, TPBD, TPBM
write ( unit = Fuid, fmt = '(3e20.12)' ) DomXmin, DomYmin, DomZmin
write ( unit = Fuid, fmt = '(3e20.12)' ) DomXmax, DomYmax, DomZmax
write ( unit = Fuid, fmt = '(3i12)' ) BC_X, BC_Y, BC_Z
write ( unit = Fuid, fmt = '(i12)' ) NT
Nseg = 0
Nnode = 0
do i = 0, NT - 1
call DiscretizeTube ( X0, DL, NTS, i )
L00 = LT(i) / NTS
M00 = TubeMass ( i ) / NTS
I00 = 0.0d+00
J00 = M00 * sqr ( RT(i) )
C00 = M00 * TubeSpecificHeat ( i )
Nseg = Nseg + NTS
write ( unit = Fuid, fmt = '(i12)' ) NTS + 1
Nnode = Nnode + NTS + 1
L = 0.0d+00
do j = 0, NTS
X = X0 + L * DT(i,0:2)
MM00 = M00
II00 = I00
JJ00 = J00
CC00 = C00
LL00 = L00
if ( j == 0 .or. j == NTS ) then
MM00 = 0.5d+00 * M00
II00 = 0.5d+00 * I00
JJ00 = 0.5d+00 * J00
CC00 = 0.5d+00 * C00
end if
if ( j == NTS ) LL00 = 0.0d+00
Prop = 0
write ( unit = Fuid, fmt = '(i2,6e20.12)' ) Prop, RT(0), LL00, MM00, II00, JJ00, CC00
write ( unit = Fuid, fmt = '(6e20.12)' ) X, RT(i), 0.0d+00, 300.0d+00
L = L + DL
end do
end do
write ( unit = Fuid, fmt = '(i12)' ) 0
write ( unit = Fuid, fmt = '(i12)' ) 0
call CloseFile ( Fuid )
end subroutine WriteOutputFile_old_format !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
subroutine WriteOutputFile () !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! This function writes a dat file (version 2) with the initial nanotube sample.
! This file is used by TMD/TMDMPI to start a new simulation.
!-------------------------------------------------------------------------------------------
integer*4 :: Fuid, i, j, NTS
real*8 :: DL, L, L00, M00, LL00, MM00
real*8, dimension(0:2) :: X, X0
logical*4 :: PrintNode
!-------------------------------------------------------------------------------------------
Fuid = OpenFile ( 'TMDGen.dat', "wt", "" )
write ( unit = Fuid, fmt = '(2i4,4e20.12)' ) ChiIndM, ChiIndN, RT0, TPBA, TPBD, TPBM
write ( unit = Fuid, fmt = '(3e20.12)' ) DomXmin, DomYmin, DomZmin
write ( unit = Fuid, fmt = '(3e20.12)' ) DomXmax, DomYmax, DomZmax
write ( unit = Fuid, fmt = '(3i12)' ) BC_X, BC_Y, BC_Z
write ( unit = Fuid, fmt = '(i12)' ) NT
Nseg = 0
Nnode = 0
do i = 0, NT - 1
call DiscretizeTube ( X0, DL, NTS, i )
L00 = LT(i) / NTS
M00 = TubeMass ( i ) / NTS
Nseg = Nseg + NTS
write ( unit = Fuid, fmt = '(i12)' ) NTS + 1
Nnode = Nnode + NTS + 1
L = 0.0d+00
do j = 0, NTS
X = X0 + L * DT(i,0:2)
MM00 = M00
LL00 = L00
if ( j == 0 .or. j == NTS ) MM00 = 0.5d+00 * M00
if ( j == NTS ) LL00 = 0.0d+00
write ( unit = Fuid, fmt = '(5e20.12)' ) X, LL00, MM00
L = L + DL
end do
end do
call CloseFile ( Fuid )
end subroutine WriteOutputFile !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
subroutine PrintTecplotFile () !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! This function prints Tecplot file to visualize the generated sample
!-------------------------------------------------------------------------------------------
integer*4 :: Fuid, i
real*8 :: LT2
!-------------------------------------------------------------------------------------------
Fuid = OpenFile ( 'TMDGen.plt', "wt", "" )
write ( unit = Fuid, fmt = '(a)' ) 'VARIABLES="X" "Y" "Z"'
do i = 0, NT - 1
write ( unit = Fuid, fmt = '(a,i,a)' ) 'ZONE T="T', i, '"'
LT2 = 0.5d+00 * LT(i)
write ( unit = Fuid, fmt = '(3e20.12)' ) CT(i,0:2) - LT2 * DT(i,0:2)
write ( unit = Fuid, fmt = '(3e20.12)' ) CT(i,0:2) + LT2 * DT(i,0:2)
end do
call CloseFile ( Fuid )
end subroutine PrintTecplotFile !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
subroutine WriteLAMMPSFile () !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! This function writes a dat file (version 2) with the initial nanotube sample.
! This file is used by TMD/TMDMPI to start a new simulation.
!-------------------------------------------------------------------------------------------
integer*4 :: file_id, i, j, NTS, node_id, b1, b2
real*8 :: DL, L, L00, M00, LL00, MM00
real*8, dimension(0:2) :: X, X0
logical*4 :: PrintNode
!-------------------------------------------------------------------------------------------
open(newunit = file_id, file = 'TMDSample.init')
write(file_id,*)
write(file_id,*)
!count the number of nodes and segments
Nseg = 0
Nnode = 0
do i = 0, NT - 1
call DiscretizeTube (X0, DL, NTS, i)
Nseg = Nseg + NTS
Nnode = Nnode + NTS + 1
enddo
write(file_id,'(i9,a)') Nnode, " atoms"
write(file_id,*)
write(file_id,*) "1 atom types"
write(file_id,*)
write(file_id,'(2e20.12,2a)') DomXmin, DomXmax, " xlo xhi"
write(file_id,'(2e20.12,2a)') DomYmin, DomYmax, " ylo yhi"
write(file_id,'(2e20.12,2a)') DomZmin, DomZmax, " zlo zhi"
write(file_id,*)
write(file_id,*) "Masses"
write(file_id,*)
write(file_id,*) "1 1.0"
write(file_id,*)
write(file_id,*) "Atoms"
write(file_id,*)
node_id = 1
do i = 0, NT - 1
call DiscretizeTube(X0, DL, NTS, i)
L00 = LT(i) / NTS
M00 = TubeMass (i) / NTS
b1 = -1
L = 0.0d+00
do j = 0, NTS
b2 = node_id + 1
if (j == NTS) b2 = -1
MM00 = M00
LL00 = L00
if (j == 0 .or. j == NTS) MM00 = 0.5d+00 * M00
if (j == NTS) LL00 = 0.0d+00
X = X0 + L * DT(i,0:2)
write(file_id,'(2i9,a,2i9,3e14.7,a,3e20.12,a)') node_id, i, " 1 ", b1, b2, MM00, RT(i), LL00, " 0 ", X, " 0 0 0"
b1 = node_id
node_id = node_id + 1
L = L + DL
enddo
enddo
close(file_id)
end subroutine !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
end program TMDGen !********************************************************************************
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