mirror of https://gitlab.com/QEF/q-e.git
62 lines
1.8 KiB
Fortran
62 lines
1.8 KiB
Fortran
!
|
|
! Copyright (C) 2003-2008 Quantum ESPRESSO group
|
|
! This file is distributed under the terms of the
|
|
! GNU General Public License. See the file `License'
|
|
! in the root directory of the present distribution,
|
|
! or http://www.gnu.org/copyleft/gpl.txt .
|
|
!
|
|
|
|
SUBROUTINE writedyn ( )
|
|
!
|
|
USE ions_base, ONLY : nat, tau, ityp, ntyp => nsp, atm, amass
|
|
USE run_info, ONLY : title
|
|
USE cell_base, ONLY : ibrav, celldm, at
|
|
|
|
USE constants, ONLY : amu_ry
|
|
USE cgcom
|
|
IMPLICIT NONE
|
|
INTEGER :: iudyn, nt, na, nb, i, j
|
|
!
|
|
iudyn = 20
|
|
OPEN(unit=iudyn,file=fildyn,form='formatted',status='unknown')
|
|
!
|
|
! write the dynamical matrix to file
|
|
!
|
|
WRITE(iudyn,'(a)') title
|
|
WRITE(iudyn,'(a)') title_ph
|
|
WRITE(iudyn,'(i3,i5,i3,6f11.7)') ntyp,nat,ibrav,celldm
|
|
IF (ibrav==0) THEN
|
|
WRITE (iudyn,'("Basis vectors")')
|
|
WRITE (iudyn,'(2x,3f15.9)') ((at(i,j),i=1,3),j=1,3)
|
|
END IF
|
|
DO nt = 1,ntyp
|
|
WRITE(iudyn,*) nt," '",atm(nt),"' ",amu_ry*amass(nt)
|
|
ENDDO
|
|
DO na=1,nat
|
|
WRITE(iudyn,'(2i5,3f15.7)') na,ityp(na),(tau(j,na),j=1,3)
|
|
ENDDO
|
|
WRITE (iudyn, '(/,5x,"Dynamical Matrix in cartesian axes", &
|
|
& //,5x,"q = ( ",3f14.9," ) ",/)') 0.0d0,0.0d0,0.0d0
|
|
DO na = 1, nat
|
|
DO nb = 1, nat
|
|
WRITE(iudyn, '(2i5)') na, nb
|
|
WRITE(iudyn,'(3e24.12)') &
|
|
( (dyn(3*(na-1)+i,3*(nb-1)+j),0.d0,j=1,3),i=1,3)
|
|
ENDDO
|
|
ENDDO
|
|
!
|
|
! as above, for dielectric tensor and effective charges
|
|
!
|
|
IF (epsil) THEN
|
|
WRITE (iudyn, '(/,5x,"Dielectric Tensor:",/)')
|
|
WRITE (iudyn, '(3e24.12)') ( (epsilon0(i,j) , j=1,3), i=1,3)
|
|
WRITE (iudyn, '(/5x, "Effective Charges E-U: Z_{alpha}{s,beta}",/)')
|
|
DO na = 1,nat
|
|
WRITE (iudyn, '(5x,"atom # ",i4)') na
|
|
WRITE (iudyn, '(3e24.12)') ( (zstar (i,j, na),j=1,3),i=1,3)
|
|
ENDDO
|
|
ENDIF
|
|
CLOSE (unit=iudyn)
|
|
RETURN
|
|
END SUBROUTINE writedyn
|