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Copy pathDiectric_function-Kresolved.f90
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Diectric_function-Kresolved.f90
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!----------------------------------------------------------------------------------------
! READS the transition dipole matrix elements and calculates the k-resolved
! Dielectric tensor
!
! Drude-Lorentz part of the dielectric tensor has not been added
! This part is included in QE and is accessible via the flag
! "intrasmear"
!
! TDMatrix.dat : Transition Dipole Matrix elements written
! by epsilon.x
! nk ibnd jbnd Dx_real Dx_im Dy_real Dy_im Dz_real Dz_im
!
!-----------------------------------------------------------------------------------------
program main
implicit none
INTEGER :: iL, imu, ik, iq, ipol, jpol, ic, iv, ibnd, jbnd, ir
INTEGER :: i_rank, i_fi, n_rank, n_fi, ikf, ikr, nkf, nkr
INTEGER :: nat, nmodes, n_L, nk, nq, nbnd, nl, nr
INTEGER :: nbnd_min, nbnd_max
REAL*8 :: e_L, e_L_min, de_L
REAL*8 :: vb_min,vb_max,cb_min,cb_max
REAL*8 :: et, delta, efermi
REAL*8 :: factor, const, vol
REAL*8, allocatable :: eigval(:,:), focc (:,:)
INTEGER, allocatable :: nvb(:),vb_i(:),vb_a(:),cb_i(:),cb_a(:)
REAL*8 :: full_occ
COMPLEX*8 :: fac
COMPLEX*8, allocatable :: TDMat (:,:,:,:)
COMPLEX*8, allocatable :: eps(:,:,:)
COMPLEX*8, allocatable :: eps_k(:,:,:,:)
COMPLEX*8, allocatable :: TDMat_ib (:,:,:)
COMPLEX*8, allocatable :: eps_ib(:,:,:)
REAL*8 :: sigma, eta, xarg
REAL*8, allocatable :: dfocc (:,:)
COMPLEX*8, allocatable :: O_E (:,:,:)
real :: erange_max, erange_min
REAL*8 :: i, j, k, num1, num2, num3, num4, num5, num6, num7, num8
CHARACTER (len=200) :: line, filout, dir, code_flag
CHARACTER (len=200) :: filout_xx, filout_yy, filout_zz
COMPLEX*8 :: G1_1, G2_1, G3_1, G1_2, G2_2, G3_2
INTEGER :: ibq, jbq, ikd, ibr, nbq, nbr
INTEGER :: l_a, l_b
REAL :: start, finish
REAL*8, PARAMETER :: Pi = 3.1415927D0
REAL*8, PARAMETER :: bohr_to_ang = 0.529177D0
REAL*8, PARAMETER :: thz_to_eV = 0.00413567D0
REAL*8, PARAMETER :: thz_to_cm = 33.35643D0
REAL*8, PARAMETER :: meV_to_eV = 0.001D0
REAL*8, PARAMETER :: ry_to_eV = 13.605698D0
!---------------------------------------------!
call cpu_time(start)
open (21, file='input.dat', status='unknown')
read (21,*) dir
read (21,*) nat
read (21,*) code_flag
if ( code_flag .eq. 'QE' ) then
read (21,*) nk
else if ( code_flag .eq. 'EPW' ) then
read (21,*) nk, n_rank, n_fi
else
write (6,*) "ONLY QE AND EPW CODES SUPPORTED"
CALL EXIT
endif
read (21,*) nbnd
read (21,*) nbnd_min, nbnd_max
read (21,*) nq
read (21,*) efermi
read (21,*) vol
read (21,*) delta, eta, sigma
read (21,*) e_L_min, de_L, n_L
read (21,*) erange_min, erange_max
close (21)
write (6,*) "INPUT.DAT READ"
!-----------------------------------------------
! COARSE GRID
!-----------------------------------------------
full_occ = 2.0D0
! if (nspin .eq. 2) then
! full_occ = 1.0D0
! else
! full_occ = 2.0D0
! endif
!--------------------------
!-----------------------------------------------
! TDMAT (COARSE GRID)
!-----------------------------------------------
!
allocate (TDMat(nk,nbnd,nbnd,3))
allocate (TDMat_ib(nk,nbnd,3))
TDMat(:,:,:,:) = CMPLX(0.0D0, 0.0D0)
!
open (21, file=TRIM(ADJUSTL(dir))//"TDMatrix.dat", &
status='unknown') ! TransitionDipole Matrix elements
!
!
if ( code_flag .eq. 'QE' ) then ! for QE
!
!--------------------------------------------------------------
! adapted QE format
!--------------------------------------------------------------
allocate (eigval(nk,nbnd))
allocate (focc(nk,nbnd))
!--------------------------------------------------------------
open (22, file=TRIM(ADJUSTL(dir))//"Eig_Occ.dat", &
status='old')
do ik = 1, nk
do ibnd = 1, nbnd
read (22,*) num1,num2, eigval(ik,ibnd), focc(ik,ibnd)
enddo
enddo
close (22)
eigval(:,:) = eigval(:,:)*ry_to_eV !*2.0d0
focc(:,:) = focc(:,:)/2.0d0
close (22)
!--------------------------------------------------------------
!
do ik = 1, nk
!
do jbnd = 1, nbnd
!
do ibnd = 1, nbnd
read (21,*) i, j, k, num1, num2, num3, num4, num5, num6
!
if ( ibnd .eq. jbnd ) then
TDMat_ib(ik,ibnd,1) = CMPLX( num1, num2) * 2.0D0
TDMat_ib(ik,ibnd,2) = CMPLX( num3, num4) * 2.0D0
TDMat_ib(ik,ibnd,3) = CMPLX( num5, num6) * 2.0D0
!-----------------------------------------------------------
! in units of velocity (p/m)
! in units of bohr-1, factor of 2.0D0 comes from m_e = 1/2
! TDMAT elements read from QE/6.3 and EPW
!-----------------------------------------------------------
endif
if ( abs (eigval(ik,ibnd) - eigval(ik,jbnd)) &
.ge. 1.0D-04 ) then
TDMat(ik,ibnd,jbnd,1) = CMPLX( num1, num2)/ &
(eigval(ik,ibnd)-eigval(ik,jbnd)) &
* 14.3996 / bohr_to_ang ! conversion to bohr
TDMat(ik,ibnd,jbnd,2) = CMPLX( num3, num4)/ &
(eigval(ik,ibnd)-eigval(ik,jbnd)) &
* 14.3996 / bohr_to_ang ! conversion to bohr
TDMat(ik,ibnd,jbnd,3) = CMPLX( num5, num6)/ &
(eigval(ik,ibnd)-eigval(ik,jbnd)) &
* 14.3996 / bohr_to_ang ! conversion to bohr
endif
!
enddo ! ibnd
!
enddo ! jbnd
!
enddo ! ik
close (21)
write (6,*) "TDM READ"
!
else if ( code_flag .eq. 'EPW') then
allocate (eigval(nk,nbnd)) ! allocate eigval for EPW
allocate (focc(nk,nbnd)) ! allocate focc for EPW
!
nkf = nk/n_fi
ik = 0
do i_fi = 1, n_fi
!
read (21,'(a100)') line
do iq = 1, nq
!
read (21,'(a100)') line
do ikf = 1, nkf
!
ik = ik + 1
read (21,'(a100)') line
read (21,'(a100)') line
read (21,'(a100)') line
do ibnd = 1, nbnd
!
do jbnd = 1, nbnd
!
read (21,*) i, j, num1, num2, &
num3, num4, num5, num6, num7, num8
if (ibnd .eq. 1) then
!-------------------
!read eigenvalue and occupation
!------------------
eigval(ik,jbnd) = num2
!
if (num2 .gt. efermi) then !-------------------
focc(ik,jbnd) = 0 ! For semiconducting
else ! system only
focc(ik,jbnd) = 1 !-------------------
endif
!
endif
!
if ( ibnd .eq. jbnd ) then
TDMat_ib(ik,ibnd,1) = CMPLX( num3, num4)
TDMat_ib(ik,ibnd,2) = CMPLX( num5, num6)
TDMat_ib(ik,ibnd,3) = CMPLX( num7, num8)
! in units of velocity (p/m)
! In EPW, the factor of 2.0D0 is already multiplied
endif
!--------------------------------------------
! Ry*bohr to eV*angstrom. Than divided by eV.
!--------------------------------------------
if ( abs (num1 - num2) .ge. 1.0D-04 ) then
TDMat(ik,ibnd,jbnd,1) = CMPLX( num3, num4)/ &
(num2-num1) * 7.1998 ! 0.529177249 * 13.6056980659 !
TDMat(ik,ibnd,jbnd,2) = CMPLX( num5, num6)/ &
(num2-num1) * 7.1998 ! conversion to Angstrom
TDMat(ik,ibnd,jbnd,3) = CMPLX( num7, num8)/ &
(num2-num1) * 7.1998 ! conversion to Angstrom
endif
!
enddo !jbnd
!
enddo !ibnd
!
!-------------------------------------------
! To deal with EPW dipole matrix formatting
! ignoring k+q elements (written twice)
!-------------------------------------------
l_a = 1 + (nbnd*nbnd+4)
do l_b = 1, l_a
read (21,'(a100)') line
enddo
!
enddo ! ikf
!
enddo ! iq
!
enddo ! i_fi
!
close (21)
write (6,*) "TDM READ"
write (6,*) "ENERGY & OCCUPATIONS ON COARSE GRID READ"
!
else
write (6,*) "ONLY QE AND EPW CODES SUPPORTED"
CALL EXIT
endif
!
!-----------------------------------------------
! VBM (COARSE GRID)
!-----------------------------------------------
!
allocate (dfocc(nk,nbnd))
do ik = 1, nk
do ibnd = 1, nbnd
xarg=((efermi - eigval(ik,ibnd))/sigma)
if ( xarg .lt. -36.0d0 ) then
dfocc(ik,ibnd) = 0.d0
! focc(ik,ibnd) = 0.d0
elseif (xarg .gt. 36.0d0 ) then
dfocc(ik,ibnd) = 0.d0
! focc(ik,ibnd) = 1.d0
else
dfocc(ik,ibnd) = 1.0d0 * &
exp(-xarg)/(sigma*(1 + exp(-xarg))**2)
! focc(ik,ibnd) = 1.0d0/(1 + exp(-xarg))
endif
! write (6,*) eigval(ik,ibnd), focc(ik,ibnd)
enddo
enddo
!---------------------------------------------!
!
! READING PART DONE
!
!---------------------------------------------!
!
!---------------------------------------------!
! Interband term
!---------------------------------------------!
!
allocate (eps(3,3,n_L))
eps (:,:,:) = CMPLX(0.0d0,0.0d0)
allocate (eps_k(3,3,nk,n_L))
allocate (O_E(nk,3,3))
O_E (:,:,:) = CMPLX(0.0d0,0.0d0)
eps_k (:,:,:,:)= CMPLX(0.d0,0.d0)
!
do iL = 1, n_L ! laser frequency
!
e_L = e_L_min + dE_L * (iL - 1) ! eV
!write (6,'("LASER ENERGY ",f10.2)') e_L
do ik = 1, nk
!
do iv = 1, nbnd_max
IF ( focc(ik,iv) >= 1.0E-04 ) THEN
!
do ic = iv+1, nbnd_max
IF ( focc(ik,ic) < 1.0D0) THEN
!
et = eigval(ik,ic) - eigval(ik,iv)
!
IF (abs(focc(ik,ic)-focc(ik,iv))< 1e-4) CYCLE
!
fac = (focc(ik,iv)-focc(ik,ic)) * (2*et) / &
! (et**2 - e_L**2 - (0,1)*2*delta*e_L) &
(et**2 - e_L**2 + delta**2 - (0,1)*2*delta*e_L) &
* ry_to_eV
! conversion from eV to ry
!
do ipol = 1, 3
!
do jpol = 1, 3
!
!eps (ipol,jpol,iL) = eps (ipol,jpol,iL) + &
!(fac*TDMat(ik,ic,iv,ipol)*CONJG(TDMat(ik,ic,iv,jpol)))
!
eps_k (ipol,jpol,ik,iL) = eps_k (ipol,jpol,ik,iL)+&
(fac*TDMat(ik,ic,iv,ipol)*CONJG(TDMat(ik,ic,iv,jpol)))
enddo ! jpol
!
enddo ! ipol
!
ENDIF
enddo ! iv
!
ENDIF
enddo ! ic
!
!if ( e_L < erange_max .AND. e_L >= erange_min) then
! O_E (ik,:,:) = O_E (ik,:,:) + eps_k (:,:,iL)
!endif
!
enddo ! ik
!
enddo ! iL
do ik = 1,nk
do iL = 1, n_L
e_L = e_L_min + dE_L * (iL - 1)
if ( e_L < erange_max .AND. e_L >= erange_min) then
O_E (ik,:,:) = O_E (ik,:,:) + eps_k (:,:,ik,iL)
endif
enddo
enddo
!
! const = 2*4*PI*e^2/(vol*nk) = 16*PI/(vol*nk) ( if tdmat [bohr] and
! energy [Ry])
!
! e^2 = 2
! factor of 2 : 2 electrons per state
!
! Results for epsilon match with QE
! In QE const = 64*PI/(vol*nk)
!
const = 16 * Pi / (vol * nk) ! all in Ry natural units
!
eps (:,:,:) = const * eps (:,:,:)
O_E (:,:,:) = const * O_E (:,:,:)
!
! open (21,file='OUT_Xi.dat',action='WRITE')
! write (21,*) "# EL(eV) ReXi_xx ImXi_xx ReXi_yy ImXi_yy ReXi_zz" &
! " ImXi_zz ReXi_xy ImXi_xy ReXi_yz ImXi_yz ReXi_zx ImXi_zx #"
! do iL = 1, n_L ! loop over laser frequency
! e_L = e_L_min + dE_L * (iL - 1)
! write (21,1000) e_L, &
! eps(1,1,iL), eps(1,2,iL), eps(1,3,iL), &
! eps(2,1,iL), eps(2,2,iL), eps(2,3,iL), &
! eps(3,1,iL), eps(3,2,iL), eps(3,3,iL)
! enddo
! close (21)
write (6,*) " Xi_ij matrix calculated"
1000 format(f12.4, 1X, 9(e16.8,1X,e16.8))
!
open (21,file='EPS_vs_k.dat',action='WRITE')
do ik = 1, nk
write (21,1001) ik, &
O_E(ik,1,1), O_E(ik,1,2), O_E(ik,1,3), &
O_E(ik,2,1), O_E(ik,2,2), O_E(ik,2,3), &
O_E(ik,3,1), O_E(ik,3,2), O_E(ik,3,3)
enddo
close (21)
!
1001 format( I5, 1X, 9(e16.8,1X,e16.8))
!
call cpu_time(finish)
print '("Time = ",f10.2," minutes.")',(finish-start)/60
!
end program main
!---------------------------------------------!