mirror of https://gitlab.com/QEF/q-e.git
108 lines
3.3 KiB
Fortran
108 lines
3.3 KiB
Fortran
subroutine print_spectrum(aspectrum,im)
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!this subroutine applies a gaussian broadening and prints the absorption
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!spectrum on file
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USE exciton
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USE io_global, ONLY : stdout,ionode
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USE bse_wannier, ONLY : spectra_e_min,spectra_e_max,n_eig,spectra_nstep,spectra_broad,l_lanczos
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USE constants, ONLY : RYTOEV, PI
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USE cell_base, ONLY : omega
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USE io_files, ONLY : tmp_dir,prefix
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implicit none
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INTEGER, EXTERNAL :: find_free_unit
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REAL(kind=DP), INTENT(inout) :: aspectrum(spectra_nstep,3)
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INTEGER :: ipol
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REAL(DP), ALLOCATABLE :: omega_g(:),broad_abs(:,:)
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REAL(DP) :: step,prefac,sumdos,norm
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INTEGER :: i,j,iun
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LOGICAL :: debug, im
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call start_clock('print_spectrum')
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debug=.false.
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allocate(omega_g(spectra_nstep))
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allocate(broad_abs(spectra_nstep,3))
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!build the omega grid (in eV)
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step=(spectra_e_max-spectra_e_min)/dble(spectra_nstep-1)
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do i=0, spectra_nstep-1
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omega_g(i+1)=(spectra_e_min+dble(i)*step)
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enddo
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prefac=4.d0*PI/omega
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!prefac=1.d0
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do ipol=1,3
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aspectrum(1:spectra_nstep,ipol)=prefac*aspectrum(1:spectra_nstep,ipol)
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broad_abs(1:spectra_nstep, ipol)=0.d0
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do i=1,spectra_nstep
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norm=0.d0
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do j=1,spectra_nstep
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broad_abs(i,ipol)=broad_abs(i,ipol)+&
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aspectrum(j,ipol)*exp(-((omega_g(i)-omega_g(j))**2)/(2.d0*spectra_broad**2))
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norm=norm+exp(-((omega_g(i)-omega_g(j))**2)/(2.d0*spectra_broad**2))
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enddo
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broad_abs(i, ipol)=broad_abs(i, ipol)/norm
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enddo
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enddo
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!print absorption aspectrum on file
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if(im) then
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do ipol=1,3
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if(ionode) then
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iun = find_free_unit()
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if (ipol==1) then
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open(unit=iun, file=trim(tmp_dir)//trim(prefix)//'.eps2x.dat', status='unknown', form='formatted')
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elseif (ipol==2) then
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open(unit=iun, file=trim(tmp_dir)//trim(prefix)//'.eps2y.dat', status='unknown', form='formatted')
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elseif (ipol==3) then
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open(unit=iun, file=trim(tmp_dir)//trim(prefix)//'.eps2z.dat', status='unknown', form='formatted')
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endif
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! write(*,*) '# Energy(eV) Eps2 Eps2(Nogaussbroad)'
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write(iun,*) '# Energy(eV) Eps2 Eps2(Nogaussbroad)'
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do i=1,spectra_nstep
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write(iun,*) omega_g(i),broad_abs(i,ipol),aspectrum(i,ipol)
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!write(*,*) omega_g(i),broad_abs(i,ipol),aspectrum(i,ipol)
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enddo
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close(iun)
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endif
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enddo
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else
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do ipol=1,3
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if(ionode) then
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iun = find_free_unit()
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if (ipol==1) then
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open(unit=iun, file=trim(tmp_dir)//trim(prefix)//'.eps1x.dat', status='unknown', form='formatted')
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elseif (ipol==2) then
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open(unit=iun, file=trim(tmp_dir)//trim(prefix)//'.eps1y.dat', status='unknown', form='formatted')
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elseif (ipol==3) then
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open(unit=iun, file=trim(tmp_dir)//trim(prefix)//'.eps1z.dat', status='unknown', form='formatted')
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endif
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! write(*,*) '# Energy(eV) Eps1 Eps1(Nogaussbroad)'
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write(iun,*) '# Energy(eV) Eps1 Eps1(Nogaussbroad)'
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do i=1,spectra_nstep
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write(iun,*) omega_g(i),broad_abs(i,ipol),aspectrum(i,ipol)
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!write(*,*) omega_g(i),broad_abs(i,ipol),aspectrum(i,ipol)
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enddo
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close(iun)
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endif
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enddo
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endif
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deallocate(omega_g,broad_abs)
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call stop_clock('print_spectrum')
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end subroutine
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