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dos.f90
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dos.f90
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#if defined (INTELMKL)
subroutine dos_sparse
!> calculate density of state for 3D bulk system
!
!> DOS(\omega)= \sum_k \delta(\omega- E(k))
use sparse
use wmpi
use para
implicit none
!> the integration k space
real(dp) :: emin, emax
integer :: ik, ie, ib, ikx, iky, ikz
integer :: knv3, NE, ierr, ieta
integer :: NumberofEta
real(dp) :: x, dk3, eta0
real(dp) :: k(3)
real(dp) :: time_start, time_end
real(dp), allocatable :: eigval(:)
real(dp), allocatable :: W(:)
real(dp), allocatable :: omega(:)
real(dp), allocatable :: dos(:, :), dos_mpi(:, :)
real(dp), external :: delta
real(dp), allocatable :: eta_array(:)
logical :: ritzvec
complex(dp), allocatable :: acoo(:),zeigv(:,:)
integer,allocatable :: icoo(:),jcoo(:)
integer :: neval,Ndimq,nnz,nnzmax,nvecs
complex(dp) :: sigma=(0d0,0d0)
ndimq=Num_wann
ritzvec= .false.
if (NumSelectedEigenVals==0) NumSelectedEigenVals=Num_wann
neval=NumSelectedEigenVals
if (neval>Ndimq-2) neval= Ndimq- 2
!> ncv
nvecs=int(1.5*neval)
if (nvecs<50) nvecs= 50
if (nvecs>Ndimq) nvecs= Ndimq
!> delta function
knv3= Nk1*Nk2*Nk3
if (OmegaNum<2) OmegaNum=2
NE= OmegaNum
sigma=(1d0,0d0)*E_arc
nnzmax=splen+ Ndimq
nnz=splen
NumberofEta=9
allocate(W(Num_wann))
allocate(eigval(neval))
allocate(eta_array(NumberofEta))
allocate(dos(NE, NumberofEta))
allocate(dos_mpi(NE, NumberofEta))
allocate(omega(NE))
allocate( acoo(nnzmax))
allocate( jcoo(nnzmax))
allocate( icoo(nnzmax))
allocate( zeigv(ndimq,nvecs))
dos=0d0
dos_mpi=0d0
eigval= 0d0
emin= OmegaMin
emax= OmegaMax
eta_array=(/0.1d0, 0.2d0, 0.4d0, 0.8d0, 1.0d0, 2d0, 4d0, 8d0, 10d0/)
eta_array= eta_array*Eta_Arc
!eta= (emax- emin)/ dble(NE)*3d0
!> energy
do ie=1, NE
omega(ie)= emin+ (emax-emin)* (ie-1d0)/dble(NE-1)
enddo ! ie
!dk3= kCubeVolume/dble(knv3)
dk3= 1d0/dble(knv3)
!> get eigenvalue
time_start= 0d0
time_end= 0d0
do ik=1+cpuid, knv3, num_cpu
if (cpuid.eq.0.and. mod(ik/num_cpu, 100).eq.0) &
write(stdout, '(a, i18, "/", i18, a, f10.3, "s")') 'ik/knv3', &
ik, knv3, ' time left', (knv3-ik)*(time_end-time_start)/num_cpu
call now(time_start)
ikx= (ik-1)/(nk2*nk3)+1
iky= ((ik-1-(ikx-1)*Nk2*Nk3)/nk3)+1
ikz= (ik-(iky-1)*Nk3- (ikx-1)*Nk2*Nk3)
k= K3D_start_cube+ K3D_vec1_cube*(ikx-1)/dble(nk1) &
+ K3D_vec2_cube*(iky-1)/dble(nk2) &
+ K3D_vec3_cube*(ikz-1)/dble(nk3)
call ham_bulk_coo_sparsehr(k,acoo,icoo,jcoo)
W= 0d0
call arpack_sparse_coo_eigs(Ndimq,nnzmax,nnz,acoo,jcoo,icoo,neval,nvecs,W,sigma, zeigv, ritzvec)
eigval(:)= W(1:neval)
!> get density of state
!> dos(e)= \sum_nk \delta(e-e_nk)
do ie= 1, NE
do ib= 1, neval
x= omega(ie)- eigval(ib)
do ieta= 1, NumberofEta
eta0= eta_array(ieta)
dos_mpi(ie, ieta) = dos_mpi(ie, ieta)+ delta(eta0, x)
enddo
enddo ! ib
enddo ! ie
call now(time_end)
enddo ! ik
#if defined (MPI)
call mpi_allreduce(dos_mpi,dos,size(dos),&
mpi_dp,mpi_sum,mpi_cmw,ierr)
#else
dos= dos_mpi
#endif
dos= dos*dk3
outfileindex= outfileindex+ 1
if (cpuid.eq.0) then
open(unit=outfileindex, file='dos.dat')
write(outfileindex, *)'# Density of state of bulk system'
write(outfileindex, '(a16, a)')'# E(eV)', 'DOS(E) (states/unit cell/eV)'
write(outfileindex, '("#", a, f6.2, 300f16.2)')'Broadening \eta (meV): ', Eta_array(:)*1000d0/eV2Hartree
do ie=1, NE
write(outfileindex, '(90f16.6)')omega(ie)/eV2Hartree, dos(ie, :)*eV2Hartree
enddo ! ie
close(outfileindex)
endif
outfileindex= outfileindex+ 1
!> write script for gnuplot
if (cpuid==0) then
open(unit=outfileindex, file='dos.gnu')
write(outfileindex, '(a)')"set encoding iso_8859_1"
write(outfileindex, '(a)')'set terminal pdf enhanced color font ",14" '
write(outfileindex, '(a)')"set output 'dos.pdf'"
write(outfileindex, '(a)')'set border lw 2'
write(outfileindex, '(a)')'set autoscale fix'
write(outfileindex, '(a, f16.6,a)')'set yrange [0:', maxval(dos)*eV2Hartree+0.5, '1]'
write(outfileindex, '(a)')'set key samplen 0.8 spacing 1 font ",12"'
write(outfileindex, '(a)')'set xlabel "Energy (eV)"'
write(outfileindex, '(a)')'set ylabel "DOS (states/eV/unit cell)"'
write(outfileindex, '(a, f6.1, a)')"plot 'dos.dat' u 1:2 w l lw 2 title '",&
Eta_array(1)*1000/eV2Hartree, "meV', \"
do ieta= 2, NumberofEta-1
write(outfileindex, 201)" '' u 1:", ieta, " w l lw 2 title '", &
Eta_array(ieta)*1000/eV2Hartree, "meV', \"
enddo
write(outfileindex, '(a, f6.1, a)')" '' u 1:10 w l lw 2 title '",&
Eta_array(NumberofEta)*1000/eV2Hartree, "meV'"
close(outfileindex)
endif
201 format(a, i3, a, f6.1, a)
#if defined (MPI)
call mpi_barrier(mpi_cmw, ierr)
#endif
deallocate(W)
!~ deallocate(Hk)
deallocate(eigval)
deallocate(dos)
deallocate(dos_mpi)
deallocate(omega)
return
end subroutine dos_sparse
#endif
#if defined (INTELMKL)
subroutine charge_density_sparse
!> calculate charge density
!
!> rho(r)= \sum_k |\psi_k(r)|^2
use sparse
use wmpi
use para
implicit none
integer :: ik, ie, ib, ikx, iky, ikz, i, j, ia, n
integer :: knv3, NE, ierr, ieta
integer :: NumberofEta
real(dp) :: x, dk3, eta0
real(dp) :: k(3)
real(dp) :: time_start, time_end
real(dp), allocatable :: eigval(:)
real(dp), allocatable :: W(:)
real(dp), allocatable :: omega(:)
real(dp), allocatable :: chargedensity(:), chargedensity_mpi(:)
real(dp), external :: delta
logical :: ritzvec
complex(dp), allocatable :: acoo(:),zeigv(:,:)
integer,allocatable :: icoo(:),jcoo(:)
integer :: neval,Ndimq,nnz,nnzmax,nvecs
complex(dp) :: sigma=(0d0,0d0)
ndimq=Num_wann
ritzvec= .true.
if (NumSelectedEigenVals==0) then
if (OmegaNum==0) then
NumSelectedEigenVals=Num_wann
else
NumSelectedEigenVals=OmegaNum
endif
endif
neval=NumSelectedEigenVals
if (neval>Ndimq-2) neval= Ndimq- 2
!> ncv
nvecs=int(1.5*neval)
if (nvecs<50) nvecs= 50
if (nvecs>Ndimq) nvecs= Ndimq
!> delta function
knv3= Nk1*Nk2*Nk3
if (OmegaNum<2) OmegaNum=2
NE= OmegaNum
sigma=(1d0,0d0)*E_arc
nnzmax=splen+ Ndimq
nnz=splen
allocate(W(Num_wann))
allocate(eigval(neval))
allocate(chargedensity(Origin_cell%Num_atoms))
allocate(chargedensity_mpi(Origin_cell%Num_atoms))
allocate(omega(NE))
allocate( acoo(nnzmax))
allocate( jcoo(nnzmax))
allocate( icoo(nnzmax))
allocate( zeigv(ndimq,nvecs))
chargedensity=0d0
chargedensity_mpi=0d0
eigval= 0d0
!> get eigenvalue
time_start= 0d0
time_end= 0d0
do ik=1+cpuid, knv3, num_cpu
if (cpuid.eq.0.and. mod((ik-1)/num_cpu, 100).eq.0) &
write(stdout, '(a, i18, "/", i18, a, f10.3, "s")') 'ik/knv3', &
ik, knv3, ' time left', (knv3-ik)*(time_end-time_start)/num_cpu
call now(time_start)
ikx= (ik-1)/(nk2*nk3)+1
iky= ((ik-1-(ikx-1)*Nk2*Nk3)/nk3)+1
ikz= (ik-(iky-1)*Nk3- (ikx-1)*Nk2*Nk3)
k= K3D_start_cube+ K3D_vec1_cube*(ikx-1)/dble(nk1) &
+ K3D_vec2_cube*(iky-1)/dble(nk2) &
+ K3D_vec3_cube*(ikz-1)/dble(nk3)
call ham_bulk_coo_sparsehr(k,acoo,icoo,jcoo)
W= 0d0
call arpack_sparse_coo_eigs(Ndimq,nnzmax,nnz,acoo,jcoo,icoo,neval,nvecs,W,sigma, zeigv, ritzvec)
!> get charge density
do i=1, neval
if (W(i)>OmegaMin .and.W(i)<OmegaMax) then
n=0
do ia= 1, Origin_cell%Num_atoms
do j= 1, Origin_cell%nprojs(ia)
n=n+1
chargedensity_mpi(ia)= chargedensity_mpi(ia)+ abs(zeigv(n, i))**2
if (SOC>0) then
chargedensity_mpi(ia)= chargedensity_mpi(ia)+ abs(zeigv(n+Num_wann/2, i))**2
endif
enddo
enddo
endif
enddo ! i
call now(time_end)
enddo ! ik
#if defined (MPI)
call mpi_allreduce(chargedensity_mpi,chargedensity,size(chargedensity),&
mpi_dp,mpi_sum,mpi_cmw,ierr)
#else
chargedensity= chargedensity_mpi
#endif
chargedensity= chargedensity/knv3
outfileindex= outfileindex+ 1
if (cpuid.eq.0) then
open(unit=outfileindex, file='chargedensity.dat')
write(outfileindex, *)'# Density of state of bulk system'
write(outfileindex, '(a16, a)')'# E(eV)', 'chargedensity(E) (states/unit cell/eV)'
do ia=1, Origin_cell%Num_atoms
write(outfileindex, '(90f16.6)')Origin_cell%Atom_position_cart(:, ia), chargedensity(ia)
enddo ! ia
close(outfileindex)
endif
outfileindex= outfileindex+ 1
!> write script for gnuplot
if (cpuid==0) then
open(unit=outfileindex, file='chargedensity.gnu')
write(outfileindex, '(a)')"set encoding iso_8859_1"
write(outfileindex, '(a)')'set terminal postscript enhanced color font ",24" '
write(outfileindex, '(a)')"set output 'chargedensity.eps'"
write(outfileindex, '(a)')'set border lw 2'
write(outfileindex, '(a)')'set autoscale fix'
write(outfileindex, '(a)')'set yrange [0:1]'
write(outfileindex, '(a)')'unset key'
write(outfileindex, '(a)')'set xlabel "Energy (eV)"'
write(outfileindex, '(a)')'set ylabel "chargedensity (states/eV/unit cell)"'
write(outfileindex, '(a)')"splot 'chargedensity.dat' u 1:2:3 w lp pt 6 ps 0.2 lw 1.0 lc rgb 'black' "
close(outfileindex)
endif
#if defined (MPI)
call mpi_barrier(mpi_cmw, ierr)
#endif
deallocate(W)
deallocate(eigval)
deallocate(chargedensity)
deallocate(chargedensity_mpi)
return
end subroutine charge_density_sparse
#endif
subroutine dos_sub
!> calculate density of state for 3D bulk system
!
!> DOS(\omega)= \sum_k \delta(\omega- E(k))
use wmpi
use para
implicit none
!> the integration k space
real(dp) :: emin, emax
integer :: ik,ie,ib,ikx,iky,ikz,ieta
integer :: knv3,NE,ierr
integer :: NumberofEta
!> integration for band
integer :: iband_low,iband_high,iband_tot
real(dp) :: x, dk3, eta0
real(dp) :: k(3)
real(dp) :: time_start, time_end
real(dp), allocatable :: eigval(:)
real(dp), allocatable :: W(:)
real(dp), allocatable :: omega(:)
real(dp), allocatable :: dos(:, :)
real(dp), allocatable :: dos_mpi(:, :)
real(dp), allocatable :: eta_array(:)
complex(dp), allocatable :: Hk(:, :)
!> delta function
real(dp), external :: delta
knv3= Nk1*Nk2*Nk3
if (OmegaNum<2) OmegaNum=2
NE= OmegaNum
iband_low= Numoccupied- 10000
iband_high= Numoccupied+ 10000
if (iband_low <1) iband_low = 1
if (iband_high >Num_wann) iband_high = Num_wann
iband_tot= iband_high- iband_low+ 1
NumberofEta = 9
allocate(W(Num_wann))
allocate(Hk(Num_wann, Num_wann))
allocate(eigval(iband_tot))
allocate(eta_array(NumberofEta))
allocate(dos(NE, NumberofEta))
allocate(dos_mpi(NE, NumberofEta))
allocate(omega(NE))
dos=0d0
dos_mpi=0d0
eigval= 0d0
emin= OmegaMin
emax= OmegaMax
eta_array=(/0.1d0, 0.2d0, 0.4d0, 0.8d0, 1.0d0, 2d0, 4d0, 8d0, 10d0/)
eta_array= eta_array*Eta_Arc
!> energy
do ie=1, NE
omega(ie)= emin+ (emax-emin)* (ie-1d0)/dble(NE-1)
enddo ! ie
!dk3= kCubeVolume/dble(knv3)
dk3= 1d0/dble(knv3)
!> get eigenvalue
time_start= 0d0
time_end= 0d0
do ik=1+cpuid, knv3, num_cpu
if (cpuid.eq.0.and. mod(ik/num_cpu, 100).eq.0) &
write(stdout, '(a, i18, "/", i18, a, f10.3, "s")') 'ik/knv3', &
ik, knv3, ' time left', (knv3-ik)*(time_end-time_start)/num_cpu
call now(time_start)
ikx= (ik-1)/(nk2*nk3)+1
iky= ((ik-1-(ikx-1)*Nk2*Nk3)/nk3)+1
ikz= (ik-(iky-1)*Nk3- (ikx-1)*Nk2*Nk3)
k= K3D_start_cube+ K3D_vec1_cube*(ikx-1)/dble(nk1) &
+ K3D_vec2_cube*(iky-1)/dble(nk2) &
+ K3D_vec3_cube*(ikz-1)/dble(nk3)
call ham_bulk_atomicgauge(k, Hk)
W= 0d0
call eigensystem_c( 'N', 'U', Num_wann ,Hk, W)
eigval(:)= W(iband_low:iband_high)
!> get density of state
do ie= 1, NE
do ib= 1, iband_tot
x= omega(ie)- eigval(ib)
do ieta= 1, NumberofEta
eta0= eta_array(ieta)
dos_mpi(ie, ieta) = dos_mpi(ie, ieta)+ delta(eta0, x)
enddo
enddo ! ib
enddo ! ie
call now(time_end)
call now(time_end)
enddo ! ik
#if defined (MPI)
call mpi_allreduce(dos_mpi,dos,size(dos),&
mpi_dp,mpi_sum,mpi_cmw,ierr)
#else
dos= dos_mpi
#endif
dos= dos*dk3
!> include the spin degeneracy if there is no SOC in the tight binding Hamiltonian.
if (SOC<=0) dos=dos*2d0
outfileindex= outfileindex+ 1
if (cpuid.eq.0) then
open(unit=outfileindex, file='dos.dat')
write(outfileindex, *)'# Density of state of bulk system'
write(outfileindex, '(2a16)')'# E(eV)', 'DOS(E) (1/eV)'
write(outfileindex, '("#", a, f6.2, 300f16.2)')'Broadening \eta (meV): ', Eta_array(:)*1000d0/eV2Hartree
do ie=1, NE
write(outfileindex, '(90f16.6)')omega(ie)/eV2Hartree, dos(ie, :)*eV2Hartree
enddo ! ie
close(outfileindex)
endif
outfileindex= outfileindex+ 1
!> write script for gnuplot
if (cpuid==0) then
open(unit=outfileindex, file='dos.gnu')
write(outfileindex, '(a)')"set encoding iso_8859_1"
write(outfileindex, '(a)')'set terminal postscript enhanced color font ",24" '
write(outfileindex, '(a)')"set output 'dos.eps'"
write(outfileindex, '(a)')'set border lw 2'
write(outfileindex, '(a)')'set autoscale fix'
write(outfileindex, '(a, f16.6,a)')'set yrange [0:', maxval(dos)*eV2Hartree+0.5, '1]'
write(outfileindex, '(a)')'set key samplen 0.8 spacing 1 font ",12"'
write(outfileindex, '(a)')'set xlabel "Energy (eV)"'
write(outfileindex, '(a)')'set key title "Broadening"'
write(outfileindex, '(a)')'set title "DOS with different broadenings"'
write(outfileindex, '(a)')'set ylabel "DOS (states/eV/unit cell)"'
write(outfileindex, '(a, f6.1, a)')"plot 'dos.dat' u 1:2 w l lw 2 title '",&
Eta_array(1)*1000/eV2Hartree, "meV', \"
do ieta= 2, NumberofEta-1
write(outfileindex, 202)" '' u 1:", ieta, " w l lw 2 title '", &
Eta_array(ieta)*1000/eV2Hartree, "meV', \"
enddo
write(outfileindex, '(a, f6.1, a)')" '' u 1:10 w l lw 2 title '",&
Eta_array(NumberofEta)*1000/eV2Hartree, "meV'"
close(outfileindex)
endif
202 format(a, i3, a, f6.1, a)
#if defined (MPI)
call mpi_barrier(mpi_cmw, ierr)
#endif
deallocate(W)
deallocate(Hk)
deallocate(eigval)
deallocate(dos)
deallocate(dos_mpi)
deallocate(omega)
return
end subroutine dos_sub
subroutine joint_dos
! calculate joint density of state for 3D bulk system
!
! JDOS(\omega)= \sum_k (f_c(k)-f_v(k) \delta(\omega- Ec(k)+ Ev(k))
use wmpi
use para
implicit none
!> the integration k space
real(dp) :: emin
real(dp) :: emax
integer :: ik, ie, ib, ib1, ib2
integer :: ikx, iky, ikz, knv3, NE, ierr
!> integration for band
integer :: iband_low, iband_high, iband_tot
real(dp) :: x, dk3
real(dp) :: k(3)
real(dp), allocatable :: kpoints(:, :), eigval(:, :), eigval_mpi(:, :)
real(dp), allocatable :: W(:), omega(:), jdos(:), jdos_mpi(:)
complex(dp), allocatable :: Hk(:, :)
!> fermi distribution
real(dp), allocatable :: fermi_dis(:, :)
!> delta function
real(dp), external :: delta
knv3= Nk1*Nk2*Nk3
NE= OmegaNum
iband_low= Numoccupied- 10
iband_high= Numoccupied+ 10
if (iband_low <1) iband_low = 1
if (iband_high >Num_wann) iband_high = Num_wann
iband_tot= iband_high- iband_low+ 1
allocate(jdos(NE))
allocate(jdos_mpi(NE))
allocate(omega(NE))
allocate(W(Num_wann))
allocate(kpoints(3, knv3))
allocate(Hk(Num_wann, Num_wann))
allocate(eigval(iband_tot, knv3))
allocate(eigval_mpi(iband_tot, knv3))
allocate(fermi_dis(iband_tot, knv3))
W= 0d0
Hk= 0d0
eigval= 0d0
eigval_mpi= 0d0
fermi_dis= 0d0
kpoints= 0d0
jdos= 0d0
jdos_mpi= 0d0
omega= 0d0
ik =0
do ikx= 1, nk1
do iky= 1, nk2
do ikz= 1, nk3
ik= ik+ 1
kpoints(:, ik)= K3D_start_cube+ K3D_vec1_cube*(ikx-1)/dble(nk1) &
+ K3D_vec2_cube*(iky-1)/dble(nk2) &
+ K3D_vec3_cube*(ikz-1)/dble(nk3)
enddo
enddo
enddo
dk3= kCubeVolume/dble(knv3)
!> get eigenvalue
do ik=1+cpuid, knv3, num_cpu
if (cpuid.eq.0) write(stdout, *) 'ik, knv3', ik, knv3
k= kpoints(:, ik)
call ham_bulk_atomicgauge(k, Hk)
W= 0d0
call eigensystem_c( 'N', 'U', Num_wann ,Hk, W)
eigval_mpi(:, ik)= W(iband_low:iband_high)
enddo
#if defined (MPI)
call mpi_allreduce(eigval_mpi,eigval,size(eigval),&
mpi_dp,mpi_sum,mpi_cmw,ierr)
#else
eigval= eigval_mpi
#endif
!> calculate fermi-dirac distribution
do ik=1, knv3
do ib=1, iband_tot
if (eigval(ib, ik)<0) then
fermi_dis(ib, ik)= 1d0
else
fermi_dis(ib, ik)= 0d0
endif
enddo
enddo
emin= 0d0
emax= OmegaMax
eta= (emax- emin)/ dble(NE)*3d0
!> energy
do ie=1, NE
omega(ie)= emin+ (emax-emin)* (ie-1d0)/dble(NE-1)
enddo ! ie
!> get density of state
jdos_mpi= 0d0
do ie= 1, NE
if (cpuid.eq.0) write(stdout, *)'ie, NE', ie, NE
!> intergrate with k
do ik= 1+cpuid, knv3, num_cpu
do ib1= 1, iband_tot-1
do ib2= ib1+1, iband_tot
x= omega(ie)- eigval(ib2, ik) + eigval(ib1, ik)
jdos_mpi(ie) = jdos_mpi(ie)+ delta(eta, x)* (fermi_dis(ib1, ik)- fermi_dis(ib2, ik))
enddo ! ib2
enddo ! ib1
enddo ! ik
jdos_mpi(ie)= jdos_mpi(ie)*dk3
enddo ! ie
jdos = 0d0
#if defined (MPI)
call mpi_allreduce(jdos_mpi,jdos,size(jdos),&
mpi_dp,mpi_sum,mpi_cmw,ierr)
#else
jdos= jdos_mpi
#endif
outfileindex= outfileindex+ 1
if (cpuid.eq.0) then
open(unit=outfileindex, file='jdos.dat')
do ie=1, NE
write(outfileindex, *)omega(ie)/eV2Hartree, jdos(ie)
enddo ! ie
close(outfileindex)
endif
#if defined (MPI)
call mpi_barrier(mpi_cmw, ierr)
#endif
deallocate(jdos)
deallocate(jdos_mpi)
deallocate(omega)
deallocate(W)
deallocate(kpoints)
deallocate(Hk)
deallocate(eigval)
deallocate(eigval_mpi)
deallocate(fermi_dis)
return
end subroutine joint_dos
subroutine dos_joint_dos
! calculate density of state and joint density of state for 3D bulk system
!
! JDOS(\omega)= \sum_k (f_c(k)-f_v(k) \delta(\omega- Ec(k)+ Ev(k))
use wmpi
use para
implicit none
!> the integration k space
real(dp) :: emin
real(dp) :: emax
integer :: ik, ie, ib, ib1, ib2
integer :: ikx, iky, ikz, knv3, NE, ierr
!> integration for band
integer :: iband_low, iband_high, iband_tot
real(dp) :: x, dk3
real(dp) :: k(3)
real(dp), allocatable :: W(:), omega_dos(:), omega_jdos(:)
real(dp), allocatable :: dos(:), dos_mpi(:), jdos(:), jdos_mpi(:)
complex(dp), allocatable :: Hk(:, :)
!> fermi distribution
real(dp), allocatable :: fermi_dis(:)
!> delta function
real(dp), external :: delta
knv3= Nk1*Nk2*Nk3
NE= OmegaNum
iband_low= Numoccupied- 40
iband_high= Numoccupied+ 40
if (iband_low <1) iband_low = 1
if (iband_high >Num_wann) iband_high = Num_wann
iband_tot= iband_high- iband_low+ 1
allocate(dos(NE))
allocate(dos_mpi(NE))
allocate(jdos(NE))
allocate(jdos_mpi(NE))
allocate(omega_dos(NE))
allocate(omega_jdos(NE))
allocate(W(Num_wann))
allocate(Hk(Num_wann, Num_wann))
allocate(fermi_dis(Num_wann))
W= 0d0
Hk= 0d0
fermi_dis= 0d0
jdos= 0d0
jdos_mpi= 0d0
dos= 0d0
dos_mpi= 0d0
omega_dos= 0d0
omega_jdos= 0d0
dk3= kCubeVolume/dble(knv3)
emin= 0d0
emax= OmegaMax
eta= (emax- emin)/ dble(NE)*5d0
!> energy
do ie=1, NE
omega_jdos(ie)= emin+ (emax-emin)* (ie-1d0)/dble(NE-1)
enddo ! ie
emin= OmegaMin
emax= OmegaMax
!> energy
do ie=1, NE
omega_dos(ie)= emin+ (emax-emin)* (ie-1d0)/dble(NE-1)
enddo ! ie
!> get eigenvalue
dos_mpi= 0d0
jdos_mpi= 0d0
do ik=1+cpuid, knv3, num_cpu
if (cpuid.eq.0) write(stdout, *) 'ik, knv3', ik, knv3
ikx= (ik- 1)/(Nk2*Nk3)+ 1
iky= (ik- (ikx-1)*Nk2*Nk3- 1)/Nk3+ 1
ikz= ik- (ikx-1)*Nk2*Nk3- (iky-1)*Nk3
k= K3D_start_cube+ K3D_vec1_cube*(ikx-1)/dble(nk1-1) &
+ K3D_vec2_cube*(iky-1)/dble(nk2-1) &
+ K3D_vec3_cube*(ikz-1)/dble(nk3-1)
call ham_bulk_atomicgauge(k, Hk)
W= 0d0
call eigensystem_c( 'N', 'U', Num_wann ,Hk, W)
!> calculate fermi-dirac distribution
do ib=iband_low, iband_high
if (W(ib)<0) then
fermi_dis(ib)= 1d0
else
fermi_dis(ib)= 0d0
endif
enddo !ib
!> get density of state
do ie= 1, NE
do ib1= iband_low, iband_high-1
do ib2= ib1+1, iband_high
x= omega_jdos(ie)- W(ib2) + W(ib1)
jdos_mpi(ie)= jdos_mpi(ie)+ delta(eta, x)* (fermi_dis(ib1)- fermi_dis(ib2))
enddo ! ib2
enddo ! ib1
enddo ! ie
!> get density of state
do ie= 1, NE
!> intergrate with k
do ib= iband_low, iband_high-1
x= omega_dos(ie)- W(ib)
dos_mpi(ie) = dos_mpi(ie)+ delta(eta, x)
enddo ! ib
enddo ! ie
enddo ! ik
#if defined (MPI)
call mpi_allreduce(dos_mpi,dos,size(dos),&
mpi_dp,mpi_sum,mpi_cmw,ierr)
call mpi_allreduce(jdos_mpi,jdos,size(jdos),&
mpi_dp,mpi_sum,mpi_cmw,ierr)
#else
dos= dos_mpi
jdos= jdos_mpi
#endif
outfileindex= outfileindex+ 1
if (cpuid.eq.0) then
open(unit=outfileindex, file='jdos.dat')
do ie=1, NE
write(outfileindex, *)omega_jdos(ie)/eV2Hartree, jdos(ie)*dk3*eV2Hartree
enddo ! ie
close(outfileindex)
endif
outfileindex= outfileindex+ 1
if (cpuid.eq.0) then
open(unit=outfileindex, file='dos.dat')
do ie=1, NE
write(outfileindex, *)omega_dos(ie)/eV2Hartree, dos(ie)*dk3*eV2Hartree
enddo ! ie
close(outfileindex)
endif
#if defined (MPI)
call mpi_barrier(mpi_cmw, ierr)
#endif
deallocate(dos)
deallocate(dos_mpi)
deallocate(jdos)
deallocate(jdos_mpi)
deallocate(omega_dos)
deallocate(omega_jdos)
deallocate(W)
deallocate(Hk)
deallocate(fermi_dis)
return
end subroutine dos_joint_dos
function delta(eta, x)
!> Lorentz or gaussian expansion of the Delta function
use para, only : dp, pi
implicit none
real(dp), intent(in) :: eta
real(dp), intent(in) :: x
real(dp) :: delta, y
!> Lorentz expansion
!delta= 1d0/pi*eta/(eta*eta+x*x)
y= x*x/eta/eta/2d0
!> Gaussian broadening
!> exp(-60) = 8.75651076269652e-27
if (y>60d0) then
delta = 0d0
else
delta= exp(-y)/sqrt(2d0*pi)/eta
endif
return
end function delta