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vasp_bands_kpath_fake_procar.f90
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vasp_bands_kpath_fake_procar.f90
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!programa para ler a saida das bandas do vasp e gerar o dat para plotar as bandas de calculos hibridos
!gfortran vasp_bands_kpath_fake_procar.f90 -o vbands_k_f_p.x
! vbands_k_f_p.x 6 20 lorbit >bands.dat
!6 numero linhas kpath com os pontos do caminho
!20 numero de pontos com peso diferente de 0
program main
implicit none
integer :: nbands,nkpoints
double precision :: flag
double precision,allocatable,dimension(:,:,:) :: energies
integer :: i,j,k,l,erro,ifake,m
integer :: nptpath,ntrechos,nptrechos
double precision,allocatable,dimension(:,:) :: kpt
double precision,dimension(3,3) :: latvec
double precision,allocatable,dimension(:) :: kpathp
integer :: nions
character(len=1) :: cflag
real :: pflag
integer :: iflag
integer :: lorbit
integer :: nread
real,allocatable,dimension(:) :: pflag2
!variaveis getarg
character*30 arg
integer ios
! INPUT : lendo os parametros do modelo de tight-binding
OPEN(UNIT=100, FILE= "EIGENVAL",STATUS='old', IOSTAT=erro)
if (erro/=0) stop "Erro na abertura do arquivo de entrada 1"
OPEN(UNIT=101, FILE= "KPOINTS_FAKE",STATUS='old', IOSTAT=erro)
if (erro/=0) stop "Erro na abertura do arquivo de entrada 2"
OPEN(UNIT=102, FILE= "POSCAR",STATUS='old', IOSTAT=erro)
if (erro/=0) stop "Erro na abertura do arquivo de entrada 3"
OPEN(UNIT=103, FILE= "PROCAR",STATUS='old', IOSTAT=erro)
if (erro/=0) stop "Erro na abertura do arquivo de entrada 4"
CALL getarg(1, arg)
read(arg,*,iostat=ios) nptpath
CALL getarg(2, arg)
read(arg,*,iostat=ios) ifake
CALL getarg(3, arg)
read(arg,*,iostat=ios) lorbit
ntrechos=nptpath/2
!lendo EIGENVAL
do i=1,5
read(100,*)
end do
read(100,*) flag,nkpoints,nbands
allocate(energies(nkpoints,nbands,3))
do i=1,nkpoints
read(100,*) flag,flag,flag,flag
do j=1,nbands
energies(i,j,1) = dble(i)
read(100,*) flag,energies(i,j,2),flag
end do
end do
!termino leitura EIGENVAL
!inicio leitura KPOINTS
read(101,*)
read(101,*) nptrechos
read(101,*)
read(101,*)
allocate(kpt(nptpath,3))
do i=1,nptpath
read(101,*) kpt(i,1),kpt(i,2),kpt(i,3)
end do
!termino leitura KPOINTS
!inicio leitura POSCAR
read(102,*)
read(102,*)
read(102,*) latvec(1,1),latvec(1,2),latvec(1,3)
read(102,*) latvec(2,1),latvec(2,2),latvec(2,3)
read(102,*) latvec(3,1),latvec(3,2),latvec(3,3)
!termino leitura POSCAR
!inicio leitura PROCAR
if (lorbit .eq. 10) then
nread = 5
else if (lorbit .eq. 11) then
nread = 17
else
write(*,*) "wrong LORBIT, use 10 or 11 only"
stop
end if
allocate(pflag2(nread-1))
read(103,*) cflag
read(103,*) cflag,cflag,cflag,pflag,cflag,cflag,cflag,pflag,cflag,cflag,cflag,nions
do i=1,nkpoints
read(103,*) cflag!,pflag,cflag,pflag,pflag,pflag,cflag,cflag,pflag
do j=1,nbands
read(103,*) cflag!,pflag,cflag,cflag,pflag,cflag,cflag,pflag
read(103,*)
read(103,*) cflag!,cflag,cflag,cflag,cflag,cflag
do k=1,nions
read(103,*) iflag!,pflag,pflag,pflag,pflag,pflag
end do
read(103,*) cflag!,pflag,pflag,pflag,pflag,pflag
!lendo sx
do k=1,nions
read(103,*) iflag!,pflag,pflag,pflag,pflag,pflag
end do
read(103,*) cflag!,pflag,pflag,pflag,pflag,pflag
!lendo sy
do k=1,nions
read(103,*) iflag!,pflag,pflag,pflag,pflag,pflag
end do
read(103,*) cflag!,pflag,pflag,pflag,pflag,pflag
!lendo sz
do k=1,nions
read(103,*) iflag!,pflag,pflag,pflag,pflag,pflag
end do
read(103,*) cflag,(pflag2(m),m=1,(nread-1)),energies(i,j,3)
read(103,*)
end do
end do
!termino leitura PROCAR
allocate(kpathp((nptpath/2)*nptrechos))
call kpath2(latvec(1,:),latvec(2,:),latvec(3,:),nptpath,kpt,nptrechos,kpathp)
do j=1,nbands
do i=1,(nptpath/2)*nptrechos
write(*,*) kpathp(i),energies(i+(ifake),j,2),energies(i+(ifake),j,3)
end do
write(*,*)
end do
deallocate(energies)
deallocate(kpt)
deallocate(pflag2)
close(100)
close(101)
close(102)
end program main
!subrotinas auxiliares
subroutine kpath2(rlat1,rlat2,rlat3,nks,ks,npts,kpt)
implicit none
integer :: i,j
integer :: nks,npts
double precision,dimension(3) :: rlat1,rlat2,rlat3
double precision,dimension(3) :: blat1,blat2,blat3
double precision,dimension((nks/2)*npts) :: kpt
double precision,dimension(nks,3) :: ks
double precision,dimension(nks,3) :: ksaux
double precision,dimension(nks/2) :: kdis !distancia entre os pontos k do caminho
double precision :: kdistot !soma do caminho todo
double precision :: kdisaux
call recvec(rlat1,rlat2,rlat3,blat1,blat2,blat3)
do i=1,nks
ksaux(i,1) = ks(i,1)*blat1(1)+ks(i,2)*blat2(1)+ks(i,3)*blat3(1)
ksaux(i,2) = ks(i,1)*blat1(2)+ks(i,2)*blat2(2)+ks(i,3)*blat3(2)
ksaux(i,3) = ks(i,1)*blat1(3)+ks(i,2)*blat2(3)+ks(i,3)*blat3(3)
end do
kdistot= 0.0
do i=1,nks/2
call distvec(ksaux(2*i,:),ksaux(2*i-1,:),kdis(i))
!kdis(i)=sqrt((ksaux(2*i,1)-ksaux(2*i-1,1))**2+(ksaux(2*i,2)-ksaux(2*i-1,2))**2+(ksaux(2*i,3)-ksaux(2*i-1,3))**2)
kdistot=kdistot+kdis(i)
end do
kdis=kdis/kdistot
kdisaux=0.0
do j=1,nks/2
do i=1,npts
!kpt((j-1)*npts+i) = (kdisaux)+(kdis(j))*dble((i)/(npts))
kpt((j-1)*npts+i) = (kdisaux)+(kdis(j))*(i-1.)/(npts-1.)
end do
kdisaux=kdisaux+kdis(j)
end do
end subroutine kpath2
subroutine distvec(vec1,vec2,distvecout) !subroutina para calcular a distância entre dois vetores
implicit none
double precision,dimension(3) :: vec1,vec2
double precision :: distvecout
distvecout=sqrt((vec1(1)-vec2(1))**2+(vec1(2)-vec2(2))**2+(vec1(3)-vec2(3))**2)
end subroutine distvec
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= (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 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