mirror of https://gitlab.com/QEF/q-e.git
Added lplasma option to calculate mode effective plasma frequencies and changed .lt., .gt. to < , >
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9728 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
wparker
parent
fb0fb1a6aa
commit
3805a9800e
|
|
@ -65,6 +65,9 @@ end Module dynamical
|
|||
! lperm logical .true. to calculate Gamma-point mode contributions to
|
||||
! dielectric permittivity tensor
|
||||
! (default: lperm=.false.)
|
||||
! lplasma logical .true. to calculate Gamma-point mode effective plasma
|
||||
! frequencies, automatically triggers lperm = .true.
|
||||
! (default: lplasma=.false.)
|
||||
! filout character output file containing frequencies and modes
|
||||
! (default: filout='dynmat.out')
|
||||
! filmol character as above, in a format suitable for 'molden'
|
||||
|
|
@ -94,12 +97,12 @@ end Module dynamical
|
|||
real(DP), allocatable :: w2(:)
|
||||
integer :: nat, na, nt, ntyp, iout, axis, nspin_mag, ios
|
||||
real(DP) :: celldm(6)
|
||||
logical :: xmldyn, lrigid, lraman, lperm
|
||||
logical :: xmldyn, lrigid, lraman, lperm, lplasma
|
||||
logical, external :: has_xml
|
||||
integer :: ibrav, nqs
|
||||
integer, allocatable :: itau(:)
|
||||
namelist /input/ amass, asr, axis, fildyn, filout, filmol, filxsf, &
|
||||
lperm, q
|
||||
lperm, lplasma, q
|
||||
!
|
||||
! code is parallel-compatible but not parallel
|
||||
!
|
||||
|
|
@ -117,6 +120,7 @@ end Module dynamical
|
|||
amass(:)=0.0d0
|
||||
q(:)=0.0d0
|
||||
lperm=.false.
|
||||
lplasma=.false.
|
||||
!
|
||||
IF (ionode) read (5,input, iostat=ios)
|
||||
CALL mp_bcast(ios, ionode_id)
|
||||
|
|
@ -206,8 +210,9 @@ end Module dynamical
|
|||
CALL writexsf (filxsf, gamma, nat, atm, a0, at, tau, ityp, z)
|
||||
IF (gamma) THEN
|
||||
CALL RamanIR (nat, omega, w2, z, zstar, eps0, dchi_dtau)
|
||||
IF (lperm) THEN
|
||||
CALL polar_mode_permittivity(nat,eps0,z,zstar,w2,omega)
|
||||
IF (lperm .OR. lplasma) THEN
|
||||
CALL polar_mode_permittivity(nat,eps0,z,zstar,w2,omega, &
|
||||
lplasma)
|
||||
ENDIF
|
||||
ENDIF
|
||||
ENDIF
|
||||
|
|
@ -1043,7 +1048,7 @@ subroutine sp3(u,v,i,na,nat,scal)
|
|||
end subroutine sp3
|
||||
!
|
||||
!----------------------------------------------------------------------
|
||||
subroutine polar_mode_permittivity( nat, eps0, z, zstar, w2, omega )
|
||||
subroutine polar_mode_permittivity( nat, eps0, z, zstar, w2, omega, lplasma)
|
||||
!----------------------------------------------------------------------
|
||||
|
||||
!
|
||||
|
|
@ -1069,9 +1074,12 @@ subroutine polar_mode_permittivity( nat, eps0, z, zstar, w2, omega )
|
|||
!square of the phonon frequencies
|
||||
real(DP), intent(in) :: w2(3*nat)
|
||||
|
||||
!Cell volume
|
||||
!cell volume
|
||||
real(DP), intent(in) :: omega
|
||||
|
||||
!calculate effective plasma frequencies
|
||||
logical, intent(in) :: lplasma
|
||||
|
||||
!mode index
|
||||
integer :: imode
|
||||
|
||||
|
|
@ -1087,8 +1095,8 @@ subroutine polar_mode_permittivity( nat, eps0, z, zstar, w2, omega )
|
|||
!mode effective charge
|
||||
real(DP) :: meffc(3)
|
||||
|
||||
!!total effective plasma frequency
|
||||
!real(DP) :: weff_tot
|
||||
!total effective plasma frequency
|
||||
real(DP) :: weff_tot
|
||||
|
||||
!polar mode contribution to the permittivity
|
||||
real(DP) :: deps(3,3)
|
||||
|
|
@ -1103,11 +1111,13 @@ subroutine polar_mode_permittivity( nat, eps0, z, zstar, w2, omega )
|
|||
!Conversion factor for permittivity from Rydberg atomic units to SI
|
||||
real(DP), parameter :: permittivity_si = plasma_frequency_si**2 / (fpi * pi)
|
||||
|
||||
!WRITE(6,*)
|
||||
!WRITE(6,'("# mode omega Z~*_x Z~*_y Z~*_z &
|
||||
! & W_eff deps")')
|
||||
!WRITE(6,'("# [cm^-1] [e*Bohr/sqrt(2)] &
|
||||
! & [cm^-1] [C^2/J*m^2]")')
|
||||
IF (lplasma) THEN
|
||||
WRITE(6,*)
|
||||
WRITE(6,'("# mode omega Z~*_x Z~*_y Z~*_z &
|
||||
& W_eff deps")')
|
||||
WRITE(6,'("# [cm^-1] [e*Bohr/sqrt(2)] &
|
||||
& [cm^-1] [C^2/J*m^2]")')
|
||||
END IF
|
||||
|
||||
eps_new=eps0
|
||||
|
||||
|
|
@ -1132,19 +1142,19 @@ subroutine polar_mode_permittivity( nat, eps0, z, zstar, w2, omega )
|
|||
|
||||
! Calculate the polar mode contribution to the permittivity
|
||||
deps = 0.0d0
|
||||
! Use only hard modes (omega^2 > 10^-8 Ry)
|
||||
IF (w2(imode).gt.eps8) THEN
|
||||
! Use only hard modes (frequency^2 > 10^-8 Ry)
|
||||
IF (w2(imode) > eps8) THEN
|
||||
DO i = 1 , 3
|
||||
DO j = 1 , 3
|
||||
|
||||
|
||||
! Equation (2) of Finnie and Rabe
|
||||
deps(i,j) = (permittivity_si*eps12**2/omega)*meffc(i)*meffc(j) / &
|
||||
(w2(imode)*RY_TO_THZ**2)
|
||||
|
||||
|
||||
END DO
|
||||
END DO
|
||||
END IF
|
||||
|
||||
|
||||
! Add polar mode contribution to the total permittivity
|
||||
DO i = 1 , 3
|
||||
DO j = 1 , 3
|
||||
|
|
@ -1152,24 +1162,25 @@ subroutine polar_mode_permittivity( nat, eps0, z, zstar, w2, omega )
|
|||
END DO
|
||||
END DO
|
||||
|
||||
!! Calculate the total effective plasma frequency for the mode
|
||||
! weff_tot = 0.0d0
|
||||
!DO j = 1, 3
|
||||
! weff_tot = weff_tot + meffc(j)*meffc(j)
|
||||
!END DO
|
||||
!! Rydberg units = (e / sqrt(2)) / (Bohr * sqrt(2*m_e))
|
||||
!weff_tot = sqrt(weff_tot/omega)/tpi
|
||||
IF (lplasma) THEN
|
||||
! Calculate the total effective plasma frequency for the mode
|
||||
weff_tot = 0.0d0
|
||||
DO j = 1, 3
|
||||
weff_tot = weff_tot + meffc(j)*meffc(j)
|
||||
END DO
|
||||
! Rydberg units = (e / sqrt(2)) / (Bohr * sqrt(2*m_e))
|
||||
weff_tot = sqrt(weff_tot/omega)/tpi
|
||||
|
||||
!!Mode frequency [units of sqrt(Ry)])
|
||||
!freq = sqrt(abs(w2(imode)))
|
||||
!IF (w2(imode).lt.0.0_DP) freq = -freq
|
||||
|
||||
!!write out mode index, mode effective charges,
|
||||
!! mode contribution to permittivity, mode plasma frequency
|
||||
!WRITE(6,'(i5,6f14.6)'),imode,freq*RY_TO_CMM1,meffc(1),meffc(2),meffc(3), &
|
||||
! weff_tot*plasma_frequency_si*eps12*(RY_TO_CMM1 / RY_TO_THZ), &
|
||||
! (weff_tot*plasma_frequency_si*eps12)**2/(w2(imode)*RY_TO_THZ**2)
|
||||
!Mode frequency [units of sqrt(Ry)])
|
||||
freq = sqrt(abs(w2(imode)))
|
||||
IF (w2(imode) < 0.0_DP) freq = -freq
|
||||
|
||||
!write out mode index, mode effective charges,
|
||||
! mode contribution to permittivity, mode plasma frequency
|
||||
WRITE(6,'(i5,6f14.6)'),imode,freq*RY_TO_CMM1,meffc(1),meffc(2),meffc(3), &
|
||||
weff_tot*plasma_frequency_si*eps12*(RY_TO_CMM1 / RY_TO_THZ), &
|
||||
(weff_tot*plasma_frequency_si*eps12)**2/(w2(imode)*RY_TO_THZ**2)
|
||||
END IF
|
||||
END DO
|
||||
|
||||
WRITE(6,*)
|
||||
|
|
|
|||
Loading…
Reference in New Issue