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quantum-espresso
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zx199323 2021-04-06 15:44:08 -07:00
parent c9b3400668
commit 7053040545
1 changed files with 10 additions and 8 deletions
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18
EPW/src/indabs.f90
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@ -496,7 +496,7 @@
REAL(KIND = DP), EXTERNAL :: w0gauss
!! This function computes the derivative of the Fermi-Dirac function
!! It is therefore an approximation for a delta function
COMPLEX(KIND = DP) :: vkk(3, nbndfst, nbndfst)
COMPLEX(KIND = DP) :: vkk(3, nbndsub, nbndsub)
!!- Velocity matrix elements at k
COMPLEX(KIND = DP) :: optmat(3)
!! Transition probability function
@ -582,11 +582,11 @@
IF (ekkj - ekki - omegamin < - 6.0 * degaussw) CYCLE
!
optmat(:) = vkk(:,ibnd,jbnd)
pfac = wgki * (one - wgkj) - (one - wgki) * wgkj
pfac = wgki - wgkj
DO iw = 1, nomega
IF (ABS(ekkj - ekki - omegap(iw)) > 6.0 * degaussw) CYCLE
!
weighta = w0gauss((ekkj - ekki - omegap(iw))/degaussw, 0) / degaussw
weighta = w0gauss((ekkj - ekki - omegap(iw)) / degaussw, 0) / degaussw
!
DO ipol = 1, 3
epsilon2_abs_dir(ipol, iw, itemp) = epsilon2_abs_dir(ipol, iw, itemp) + (wkf(ikk) / 2.0) * cfac / &
@ -629,23 +629,25 @@
!
!Output to file
!
DO itemp = 1,nstemp
DO itemp = 1, nstemp
WRITE(tp,"(f8.1)") gtemp(itemp) * ryd2ev / kelvin2eV
nameF = 'epsilon2_dirabs_' // trim(adjustl(tp)) // 'K.dat'
OPEN(UNIT = iudirabs, FILE = nameF)
WRITE(iudirabs, '(a)') '# Direct absorption versus energy'
WRITE(iudirabs, '(a)') '# Photon energy (eV), Imaginary dielectric function along x,y,z'
WRITE(iudirabs, '(a)') '# Photon energy (eV), Imaginary dielectric function along x,y,z,average'
DO iw = 1, nomega
WRITE(iudirabs, '(5x,f15.6,3E22.14)') omegap(iw) * ryd2ev, (epsilon2_abs_dir(ipol, iw, 1), ipol = 1, 3)
WRITE(iudirabs, '(5x,f15.6,4E22.14)') omegap(iw) * ryd2ev, (epsilon2_abs_dir(ipol, iw, itemp), ipol = 1, 3), &
SUM(epsilon2_abs_dir(:, iw, itemp)) / 3.0d0
ENDDO
CLOSE(iudirabs)
!
nameF = 'epsilon2_dirabs_lorenz' // trim(adjustl(tp)) // 'K.dat'
OPEN(UNIT = iudirabs, FILE = nameF)
WRITE(iudirabs, '(a)') '# Direct absorption versus energy'
WRITE(iudirabs, '(a)') '# Photon energy (eV), Imaginary dielectric function along x,y,z'
WRITE(iudirabs, '(a)') '# Photon energy (eV), Imaginary dielectric function along x,y,z,average'
DO iw = 1, nomega
WRITE(iudirabs, '(5x,f15.6,3E22.14)') omegap(iw) * ryd2ev, (epsilon2_abs_lorenz_dir(ipol, iw, 1), ipol = 1, 3)
WRITE(iudirabs, '(5x,f15.6,4E22.14)') omegap(iw) * ryd2ev, (epsilon2_abs_lorenz_dir(ipol, iw, itemp), ipol = 1, 3), &
SUM(epsilon2_abs_lorenz_dir(:, iw, itemp)) / 3.0d0
ENDDO
CLOSE(iudirabs)
ENDDO