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rkmesh-POSCAR.f90
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rkmesh-POSCAR.f90
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!gfortran rkmesh-POSCAR.f90 -o rkmesh.x
!rkmesh.x < POSCAR > out.dat
!reads POSCAR and generates k-mesh size as a function of kpoints density
program main
implicit none
double precision,dimension(3,3) :: rlat
integer,dimension(3) :: ngrid
double precision :: rk
integer :: i
character(len=30) :: cflag
double precision :: ifactor
read(*,*) cflag
read(*,*) ifactor
read(*,*) rlat(1,1),rlat(1,2),rlat(1,3)
read(*,*) rlat(2,1),rlat(2,2),rlat(2,3)
read(*,*) rlat(3,1),rlat(3,2),rlat(3,3)
rlat=ifactor*rlat
write(*,*) " ","rk"," ","Nk1"," ","Nk2"," ","Nk3"
do i=1,10
rk= dble(10.0*i)
!call rkmesh2D(rk,rlat,ngrid)
call rkmesh(rk,rlat,ngrid)
write(*,*) int(rk),ngrid(1),ngrid(2),ngrid(3)
end do
end program main
subroutine rkmesh(rk,rlat,ngrid)
implicit none
integer,dimension(3) :: ngrid
double precision :: rk
double precision,dimension(3,3) :: rlat,blat
double precision,dimension(3) :: vsize
double precision,parameter :: pi=acos(-1.0)
call recvec(rlat(1,:),rlat(2,:),rlat(3,:),blat(1,:),blat(2,:),blat(3,:))
call vecsize(blat(1,:),vsize(1))
call vecsize(blat(2,:),vsize(2))
call vecsize(blat(3,:),vsize(3))
vsize = vsize/(2*pi)
ngrid(1) = int(max(1.0,(rk*vsize(1))+0.5))
ngrid(2) = int(max(1.0,(rk*vsize(2))+0.5))
ngrid(3) = int(max(1.0,(rk*vsize(3))+0.5))
end subroutine rkmesh
subroutine rkmesh2D(rk,rlat,ngrid)
implicit none
integer,dimension(3) :: ngrid
double precision :: rk
double precision,dimension(3,3) :: rlat,blat
double precision,dimension(3) :: vsize
double precision,parameter :: pi=acos(-1.0)
call recvec(rlat(1,:),rlat(2,:),rlat(3,:),blat(1,:),blat(2,:),blat(3,:))
call vecsize(blat(1,:),vsize(1))
call vecsize(blat(2,:),vsize(2))
call vecsize(blat(3,:),vsize(3))
vsize = vsize/(2*pi)
ngrid(1) = int(max(1.0,(rk*vsize(1))+0.5))
ngrid(2) = int(max(1.0,(rk*vsize(2))+0.5))
ngrid(3) = 1
end subroutine rkmesh2D
subroutine recvec(rlat1,rlat2,rlat3,blat1,blat2,blat3) !calcula os vetores da rede recíproca, a partir dos vetores da rede real
implicit none
double precision,parameter :: pi=acos(-1.)
double precision,dimension(3) :: rlat1,rlat2,rlat3
double precision,dimension(3) :: blat1,blat2,blat3
double precision,dimension(3) :: v23,v31,v12
double precision :: vol
call prodvec(rlat2,rlat3,v23)
call prodvec(rlat3,rlat1,v31)
call prodvec(rlat1,rlat2,v12)
vol= abs((rlat1(1)*v23(1))+(rlat1(2)*v23(2))+(rlat1(3)*v23(3)))
blat1 = ((2.0*pi)/vol)*v23
blat2 = ((2.0*pi)/vol)*v31
blat3 = ((2.0*pi)/vol)*v12
end subroutine recvec
subroutine vecsize(vec,vsize)
double precision,dimension(3) :: vec
double precision :: vsize
vsize= sqrt((vec(1)**2)+(vec(2)**2)+(vec(3)**2))
end subroutine vecsize
subroutine prodvec(v1,v2,vx) !calcula o vetor oriundo do produto vetorial entre dois vetores v1 X v2
implicit none
double precision,dimension(3) :: v1,v2,vx
vx(1) = (v1(2)*v2(3))-(v1(3)*v2(2))
vx(2) = (v1(3)*v2(1))-(v1(1)*v2(3))
vx(3) = (v1(1)*v2(2))-(v1(2)*v2(1))
end subroutine prodvec