mirror of https://gitlab.com/QEF/q-e.git
168 lines
5.0 KiB
Fortran
168 lines
5.0 KiB
Fortran
!
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! Copyright (C) 2009 Quantum ESPRESSO group
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! This file is distributed under the terms of the
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! GNU General Public License. See the file `License'
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! in the root directory of the present distribution,
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! or http://www.gnu.org/copyleft/gpl.txt .
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!
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!-----------------------------------------------------------------------
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SUBROUTINE summarize_epsilon()
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!-----------------------------------------------------------------------
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!
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! write the dielectric tensor on output
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!
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USE kinds, only : DP
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USE io_global, ONLY : stdout
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USE constants, ONLY: fpi, bohr_radius_angs
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USE cell_base, ONLY: omega
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USE noncollin_module, ONLY : npol
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USE efield_mod, ONLY : epsilon
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USE control_ph, ONLY : lgamma_gamma, lrpa, lnoloc, done_epsil
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IMPLICIT NONE
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INTEGER :: ipol, jpol
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! counter on polarizations
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! counter on records
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! counter on k points
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REAL(DP) :: chi(3,3)
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!
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IF (.NOT. done_epsil) RETURN
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!
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IF (lnoloc) THEN
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WRITE( stdout, '(/,10x,"Dielectric constant in cartesian axis (DV_Hxc=0)",/)')
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ELSE IF (lrpa) THEN
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WRITE( stdout, '(/,10x,"RPA dielectric constant in cartesian axis (DV_xc=0)",/)')
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ELSE
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WRITE( stdout, '(/,10x,"Dielectric constant in cartesian axis ",/)')
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ENDIF
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WRITE( stdout, '(10x,"(",3f18.9," )")') ((epsilon(ipol,jpol), ipol=1,3), jpol=1,3)
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IF (lgamma_gamma) THEN
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!
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! The system is probably a molecule. Try to estimate the polarizability
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!
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DO ipol=1,3
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DO jpol=1,3
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IF (ipol == jpol) THEN
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chi(ipol,jpol) = (epsilon(ipol,jpol)-1.0_DP)*3.0_DP*omega/fpi &
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/(epsilon(ipol,jpol)+2.0_DP)
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ELSE
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chi(ipol,jpol) = epsilon(ipol,jpol)*omega/fpi
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END IF
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END DO
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END DO
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WRITE(stdout,'(/5x,"Polarizability (a.u.)^3",20x,"Polarizability (A^3)")')
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WRITE(stdout,'(3f10.2,5x,3f14.4)') ( (chi(ipol,jpol), jpol=1,3), &
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(chi(ipol,jpol)*bohr_radius_angs**3, jpol=1,3), ipol=1,3)
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ENDIF
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RETURN
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END SUBROUTINE summarize_epsilon
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!
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!-----------------------------------------------------------------------
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SUBROUTINE summarize_zeu()
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!-----------------------------------------------------------------------
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!
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! write the zue effective charges on output
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!
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USE kinds, ONLY : DP
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USE ions_base, ONLY : nat, ityp, atm
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USE io_global, ONLY : stdout
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USE efield_mod, ONLY : zstareu
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USE control_ph, ONLY : done_zeu
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IMPLICIT NONE
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INTEGER :: jpol, na
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! counters
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!
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IF (.NOT. done_zeu) RETURN
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WRITE( stdout, '(/,10x,"Effective charges (d Force / dE) in cartesian axis",/)')
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DO na = 1, nat
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WRITE( stdout, '(10x," atom ",i6, a6)') na, atm(ityp(na))
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WRITE( stdout, '(6x,"Ex (",3f15.5," )")') (zstareu (1, jpol, na), &
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jpol = 1, 3)
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WRITE( stdout, '(6x,"Ey (",3f15.5," )")') (zstareu (2, jpol, na), &
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jpol = 1, 3)
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WRITE( stdout, '(6x,"Ez (",3f15.5," )")') (zstareu (3, jpol, na), &
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jpol = 1, 3)
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ENDDO
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RETURN
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END SUBROUTINE summarize_zeu
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!-----------------------------------------------------------------------
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SUBROUTINE summarize_zue
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!-----------------------------------------------------------------------
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!
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! Write the zue effective charges on output
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!
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USE kinds, ONLY : DP
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USE ions_base, ONLY : nat, atm, ityp
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USE io_global, ONLY : stdout
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USE efield_mod, ONLY : zstarue
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USE control_ph, ONLY : done_zue
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IMPLICIT NONE
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INTEGER :: ipol, na
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! counter on polarization
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! counter on atoms
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!
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IF (.NOT. done_zue) RETURN
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WRITE( stdout, '(/,10x,"Effective charges (d P / du) in cartesian axis ",/)')
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!
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DO na = 1, nat
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WRITE( stdout, '(10x," atom ",i6,a6)') na, atm(ityp(na))
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WRITE( stdout, '(6x,"Px (",3f15.5," )")') (zstarue (ipol, na, 1), &
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ipol = 1, 3)
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WRITE( stdout, '(6x,"Py (",3f15.5," )")') (zstarue (ipol, na, 2), &
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ipol = 1, 3)
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WRITE( stdout, '(6x,"Pz (",3f15.5," )")') (zstarue (ipol, na, 3), &
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ipol = 1, 3)
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ENDDO
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!
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RETURN
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END SUBROUTINE summarize_zue
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!
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!-----------------------------------------------------------------------
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SUBROUTINE summarize_elopt()
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!-----------------------------------------------------------------------
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!
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! write the electro-optic tensor on output
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!
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USE io_global, ONLY : stdout
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USE ramanm, ONLY : eloptns, done_elop
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IMPLICIT NONE
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INTEGER :: ipa, ipb, ipc
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IF (.NOT. done_elop) RETURN
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WRITE(stdout, '(/,10x,'' Electro-optic tensor is defined as '')' )
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WRITE(stdout, '(10x ,'' the derivative of the dielectric tensor '')' )
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WRITE(stdout, '(10x ,'' with respect to one electric field '')' )
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WRITE(stdout, '(10x ,'' units are Rydberg a.u. '',/)' )
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WRITE(stdout, '(10x ,'' to obtain the static chi^2 multiply by 1/2 '',/)' )
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WRITE(stdout, '(10x ,'' to convert to pm/Volt multiply per 2.7502 '',/)' )
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WRITE(stdout, '(/,10x,''Electro-optic tensor in cartesian axis: '',/)' )
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DO ipc = 1, 3
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DO ipb = 1, 3
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WRITE(stdout,'(10x,''('',3f18.9,'' )'')') &
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(eloptns (ipa, ipb, ipc), ipa = 1, 3)
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ENDDO
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WRITE(6,'(10x)')
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ENDDO
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RETURN
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END SUBROUTINE summarize_elopt
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