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Poscar.f95
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Poscar.f95
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program POSCAR
implicit none
!Open Units
integer,PARAMETER :: wp = selected_real_kind(12,70) !(12,70)
integer,PARAMETER :: dwp = selected_real_kind(12,70)
integer :: i,j
real(kind=wp) :: theta, psi
real(kind=wp) :: half, lattice_lenght !correct length
real(kind=wp), dimension(3,3) :: rotmat
type atomo
real(kind=wp) :: x, y, z
end type atomo
type(atomo) :: atomPb, atomC, atomN, atomH1, atomH2, atomH3, atomH4, atomH5, atomH6, atomBr1, atomBr2, atomBr3
type(atomo) :: atomPbf,atomCf, atomNf, atomH1f, atomH2f, atomH3f, atomH4f, atomH5f, atomH6f, atomBr1f, atomBr2f, atomBr3f
type(atomo) :: middlep, centercell
open(unit = 10, file = "input.dat", status = "old" )
open(unit = 20, file = "POSCARc", status = "unknown")
open(unit = 30, file = "POSCAR", status = "unknown")
!START
!read(10,"(f4.3)")half
read(10,"(f5.4)")lattice_lenght
read(10,"(f5.2,f5.2)")theta,psi
write(*,*)theta,psi,lattice_lenght
!lattice_lenght=half+half
!write(*,*)half,lattice_lenght
!lattice_lenght=half*2
centercell = atomo((0.5d0*lattice_lenght),(0.5d0*lattice_lenght),(0.5d0*lattice_lenght))
!centercell = atomo(half,half,half)
!it creates the rotation matrix
!call matrice (theta,psi,rotmat)
atomPbf = atomo( 0.000d0, 0.00d0, 0.00d0 )
atomBr1f = atomo( 0.500d0, 0.00d0, 0.00d0 )
atomBr2f = atomo( 0.000d0, 0.50d0, 0.00d0 )
atomBr3f = atomo( 0.000d0, 0.00d0, 0.50d0 )
!write(*,*)atomBr1f
! Transform Pb Br in cartesian coordinates
atomPb = atomo( 0.000d0*lattice_lenght, 0.00d0*lattice_lenght, 0.00d0*lattice_lenght )
atomBr1 = atomo( 0.50000000d0*lattice_lenght, 0.00d0*lattice_lenght, 0.00d0*lattice_lenght )
atomBr2 = atomo( 0.000d0*lattice_lenght, 0.50d0*lattice_lenght, 0.00d0*lattice_lenght )
atomBr3 = atomo( 0.000d0*lattice_lenght, 0.00d0*lattice_lenght, 0.50d0*lattice_lenght )
!atomBr1 = atomo( 2d0*half, 0.00d0, 0.00d0 )
!atomBr2 = atomo( 0.000d0, 2d0*half, 0.00d0 )
!atomBr3 = atomo( 0.000d0, 0.00d0, 2d0*half )
!write(*,*)atomBr1
! CH3NH3 coordinate in cartesian
atomC = atomo(-0.72790, 0.00000, 0.00000)
atomN = atomo( 0.72790, 0.00000, 0.00000)
atomH1 = atomo(-1.11210, 0.00000, -1.04309)
atomH2 = atomo(-1.10130, 0.90298, 0.52744)
atomH3 = atomo(-1.10148, -0.90283, 0.52757)
atomH4 = atomo( 1.06158, 0.84491, -0.51776)
atomH5 = atomo( 1.06178, -0.84969, -0.50994)
atomH6 = atomo( 1.06178, 0.00052, 0.99096)
!theta = 0.0
!psi = 0.0
call matrice (theta,psi,rotmat)
call rotation (atomC%x,atomC%y,atomC%z,rotmat)
call rotation (atomN%x,atomN%y,atomN%z,rotmat)
call rotation (atomH1%x,atomH1%y,atomH1%z,rotmat)
call rotation (atomH2%x,atomH2%y,atomH2%z,rotmat)
call rotation (atomH3%x,atomH3%y,atomH3%z,rotmat)
call rotation (atomH4%x,atomH4%y,atomH4%z,rotmat)
call rotation (atomH5%x,atomH5%y,atomH5%z,rotmat)
call rotation (atomH6%x,atomH6%y,atomH6%z,rotmat)
!Middle point of the molecule, than of the cell
middlep = atomo((atomC%x+atomN%x)/2,(atomC%x+atomN%x)/2,(atomC%x+atomN%x)/2)
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!STARTING OF TRANSLATION
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!atomC%x = atomC%x + centercell%x
!atomC%y = atomC%y + centercell%y
!atomC%z = atomC%z + centercell%z
atomC = atomo( atomC%x + centercell%x, atomC%y + centercell%y, atomC%z + centercell%z)
atomN = atomo( atomN%x + centercell%x, atomN%y + centercell%y, atomN%z + centercell%z)
atomH1 = atomo( atomH1%x + centercell%x, atomH1%y + centercell%y, atomH1%z + centercell%z)
atomH2 = atomo( atomH2%x + centercell%x, atomH2%y + centercell%y, atomH2%z + centercell%z)
atomH3 = atomo( atomH3%x + centercell%x, atomH3%y + centercell%y, atomH3%z + centercell%z)
atomH4 = atomo( atomH4%x + centercell%x, atomH4%y + centercell%y, atomH4%z + centercell%z)
atomH5 = atomo( atomH5%x + centercell%x, atomH5%y + centercell%y, atomH5%z + centercell%z)
atomH6 = atomo( atomH6%x + centercell%x, atomH6%y + centercell%y, atomH6%z + centercell%z)
!atomN%x = atomN%x + centercell%x
!atomN%y = atomN%y + centercell%y
!atomN%z = atomN%z + centercell%z
!atomH1%x = atomH1%x + centercell%x
!atomH1%y = atomH1%y + centercell%y
!atomH1%z = atomH1%z + centercell%z
!atomH2%x = atomH2%x + centercell%x
!atomH2%y = atomH2%y + centercell%y
!atomH2%z = atomH2%z + centercell%z
!atomH3%x = atomH3%x + centercell%x
!atomH3%y = atomH3%y + centercell%y
!atomH3%z = atomH3%z + centercell%z
!atomH4%x = atomH4%x + centercell%x
!atomH4%y = atomH4%y + centercell%y
!atomH4%z = atomH4%z + centercell%z
!atomH5%x = atomH5%x + centercell%x
!atomH5%y = atomH5%y + centercell%y
!atomH5%z = atomH5%z + centercell%z
!atomH6%x = atomH6%x + centercell%x
!atomH6%y = atomH6%y + centercell%y
!atomH6%z = atomH6%z + centercell%z
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!END OF TRANSLATION
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! Transform CH3NH3 in fractional coordinates
atomCf = atomo( atomC%x / lattice_lenght, atomC%y / lattice_lenght, atomC%z / lattice_lenght)
atomNf = atomo( atomN%x / lattice_lenght, atomN%y / lattice_lenght, atomN%z / lattice_lenght)
atomH1f = atomo(atomH1%x / lattice_lenght, atomH1%y / lattice_lenght, atomH1%z / lattice_lenght)
atomH2f = atomo(atomH2%x / lattice_lenght, atomH2%y / lattice_lenght, atomH2%z / lattice_lenght)
atomH3f = atomo(atomH3%x / lattice_lenght, atomH3%y / lattice_lenght, atomH3%z / lattice_lenght)
atomH4f = atomo(atomH4%x / lattice_lenght, atomH4%y / lattice_lenght, atomH4%z / lattice_lenght)
atomH5f = atomo(atomH5%x / lattice_lenght, atomH5%y / lattice_lenght, atomH5%z / lattice_lenght)
atomH6f = atomo(atomH6%x / lattice_lenght, atomH6%y / lattice_lenght, atomH6%z / lattice_lenght)
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!WRITE OUTPUT POSCAR
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!CARTESIAN POSCAR
!write(20,*)"#Generated with fortran program by F.Brivio" !Comment
!write(20,*)"1.0" !Scaling factor
!write(20,"(f6.2,f6.2,f6.2)")lattice_lenght,0.00000000,0.00000000
!write(20,"(f6.2,f6.2,f6.2)")0.00000000,lattice_lenght,0.00000000
!write(20,"(f6.2,f6.2,f6.2)")0.00000000,0.00000000,lattice_lenght
!write(20,*)" I C H N Mm" !Atom List
!write(20,*)" 3 1 6 1 1" !Number of atom per species
!write(20,*)" Cartesian" !Type of coordinates
!write(20,"(f12.7,f12.7,f12.7)")atomBr1
!write(20,"(f12.7,f12.7,f12.7)")atomBr2
!write(20,"(f12.7,f12.7,f12.7)")atomBr3
!write(20,"(f12.7,f12.7,f12.7)")atomC
!write(20,"(f12.7,f12.7,f12.7)")atomH1
!write(20,"(f12.7,f12.7,f12.7)")atomH2
!write(20,"(f12.7,f12.7,f12.7)")atomH3
!write(20,"(f12.7,f12.7,f12.7)")atomH4
!write(20,"(f12.7,f12.7,f12.7)")atomH5
!write(20,"(f12.7,f12.7,f12.7)")atomH6
!write(20,"(f12.7,f12.7,f12.7)")atomN
!write(20,"(f12.7,f12.7,f12.7)")atomPb
!FRACTIONAL POSCAR
write(30,*)"#Generated with fortran program by F.Brivio" !Comment
write(30,*)"1.0" !Scaling factor
write(30,"(f6.3,f6.3,f6.3)")lattice_lenght,0.00000000,0.00000000
write(30,"(f6.3,f6.3,f6.3)")0.00000000,lattice_lenght,0.00000000
write(30,"(f6.3,f6.3,f6.3)")0.00000000,0.00000000,lattice_lenght
write(30,*)" I C H N Mm" !Atom List
write(30,*)" 3 1 6 1 1" !Number of atom per species
write(30,*)" Direct" !Type of coordinates
write(30,"(f12.7,f12.7,f12.7)")atomBr1f
write(30,"(f12.7,f12.7,f12.7)")atomBr2f
write(30,"(f12.7,f12.7,f12.7)")atomBr3f
write(30,"(f12.7,f12.7,f12.7)")atomCf
write(30,"(f12.7,f12.7,f12.7)")atomH1f
write(30,"(f12.7,f12.7,f12.7)")atomH2f
write(30,"(f12.7,f12.7,f12.7)")atomH3f
write(30,"(f12.7,f12.7,f12.7)")atomH4f
write(30,"(f12.7,f12.7,f12.7)")atomH5f
write(30,"(f12.7,f12.7,f12.7)")atomH6f
write(30,"(f12.7,f12.7,f12.7)")atomNf
write(30,"(f12.7,f12.7,f12.7)")atomPbf
close(10)
close(20)
close(30)
end program POSCAR
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!SUBROUTINES
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
subroutine matrice (theta,psi,rotmat)
implicit none
integer,PARAMETER :: wp = selected_real_kind(12,70)!(6,35) !(12,70)
integer :: i, j
real(kind=wp), intent(InOut) :: theta, psi
real(kind=wp), dimension(3,3), intent(Out ) :: rotmat
real(kind=wp), parameter :: phi = 0.0
real(kind=wp) :: pi,sintheta,costheta,sinpsi,cospsi,sinphi,cosphi
do i=1,3
do j=1,3
rotmat(i,j)=0.0
end do
end do
!I convert the degrees value in radians
pi = 4.0_wp*atan(1.0_wp)
theta = (theta*pi/180.0_wp)
!psi = (phi*pi/180.0_wp)
psi = (psi*pi/180.0_wp)
!Instead of inserting the whole expresion i calculate first sin and cosine of angles, than I used them to build the matrix for the rot
sintheta=sin(theta)
costheta=cos(theta)
sinpsi=sin(psi)
cospsi=cos(psi)
sinphi=sin(phi)
cosphi=cos(phi)
!FIRST ROW (xx),(xy),(xz)
rotmat(1,1)=costheta*cospsi
rotmat(1,2)=(sinphi*sintheta*cospsi)-(cosphi*sinpsi)
rotmat(1,3)=(sinphi*sinpsi)+(cosphi*sintheta*cospsi)
!SECOND ROW
rotmat(2,1)=costheta*sinpsi
rotmat(2,2)=(cosphi*cospsi)+(sinphi*sintheta*sinpsi)
rotmat(2,3)=(cosphi*sintheta*sinpsi)-(sinphi*cospsi)
!THIRD ROW
rotmat(3,1)=-sintheta
rotmat(3,2)=sinphi*costheta
rotmat(3,3)=cosphi*costheta
! pi=4.0_wp*atan(1.0_wp)
! rads=(degrees*pi/180.0_wp)
return
end subroutine matrice
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!SUBROUTINES
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
subroutine rotation (xx,yy,zz,rotmat)
implicit none
integer,PARAMETER :: wp = selected_real_kind(12,70)!(6,35) !(12,70)
real(kind=wp), intent(InOut) ::xx,yy,zz
real(kind=wp), dimension(3,3), intent(In ) ::rotmat
integer :: i
real(kind=wp) ::xxs,yys,zzs
!I insert the coordinates in a dummy vector, then i rotate
!do i=1,3
!write(*,*)rotmat(i,1),rotmat(i,2),rotmat(i,3)
!enddo
!write(*,*)"ora fa i conti"
!write(*,*)"vettore",xx,yy,zz
xxs=xx
yys=yy
zzs=zz
xx=(xxs*rotmat(1,1))+(yys*rotmat(1,2))+(zzs*rotmat(1,3))
yy=(xxs*rotmat(2,1))+(yys*rotmat(2,2))+(zzs*rotmat(2,3))
zz=(xxs*rotmat(3,1))+(yys*rotmat(3,2))+(zzs*rotmat(3,3))
!is possible also to use matmull
return
end subroutine rotation