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quantum-espresso
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Improved output of the Born effective charges. 

git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5198 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
dalcorso 2008-09-16 14:25:58 +00:00
parent 192c2fb36f
commit 863d878a09
3 changed files with 28 additions and 16 deletions
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16
PH/sym_and_write_zue.f90
View File

@ -15,7 +15,7 @@ subroutine sym_and_write_zue
#include "f_defs.h"
!
USE kinds, ONLY : DP
USE ions_base, ONLY : nat, zv, ityp
USE ions_base, ONLY : nat, zv, atm, ityp
USE io_global, ONLY : stdout
USE cell_base, ONLY : at, bg
USE symme, ONLY : s, nsym, irt
@ -101,14 +101,16 @@ subroutine sym_and_write_zue
!
! write Z_{s,alpha}{beta} on standard output
!
WRITE( stdout, '(/,10x,"Effective charges U-E in cartesian axis ",/)' &
&)
WRITE( stdout, '(/,10x,"Effective charges (d P / du) in cartesian axis ",/)')
! WRITE( stdout, '(10x, " Z_{s,alpha}{beta} ",/)')
do na = 1, nat
WRITE( stdout, '(10x," atom ",i6)') na
WRITE( stdout, '(10x,"(",3f15.5," )")') ( (zstarue (ipol, na, jpol) &
, jpol = 1, 3) , ipol = 1, 3)
WRITE( stdout, '(10x," atom ",i6,a6)') na, atm(ityp(na))
WRITE( stdout, '(6x,"Px (",3f15.5," )")') (zstarue (ipol, na, 1) &
, ipol = 1, 3)
WRITE( stdout, '(6x,"Py (",3f15.5," )")') (zstarue (ipol, na, 2) &
, ipol = 1, 3)
WRITE( stdout, '(6x,"Pz (",3f15.5," )")') (zstarue (ipol, na, 3) &
, ipol = 1, 3)
enddo
return
end subroutine sym_and_write_zue

14
PH/write_epsilon_and_zeu.f90
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@ -10,6 +10,7 @@ subroutine write_epsilon_and_zeu (zstareu, epsilon, nat, iudyn)
!-----------------------------------------------------------------------
USE io_global, ONLY : stdout
USE kinds, only : DP
USE ions_base, only : ityp, atm
implicit none
! input variables
integer :: iudyn, nat
@ -40,12 +41,17 @@ subroutine write_epsilon_and_zeu (zstareu, epsilon, nat, iudyn)
WRITE( stdout, '(10x,"(",3f15.5," )")') &
((epsilon(icar,jcar), jcar=1,3), icar=1,3)
WRITE( stdout, '(/,10x,"Effective charges E-U in cartesian axis ",/)')
WRITE( stdout, '(/,10x,"Effective charges (d Force / dE) in cartesian axis",/)')
! WRITE( stdout, '(10x, " Z_{alpha}{s,beta} ",/)')
do na = 1, nat
WRITE( stdout, '(10x," atom ",i5)') na
WRITE( stdout, '(10x,"(",3f15.5," )")') &
((zstareu(icar,jcar,na), jcar=1,3), icar=1,3)
WRITE( stdout, '(10x," atom ",i6,a6)') na, atm(ityp(na))
WRITE( stdout, '(6x,"Ex (",3f15.5," )")') &
(zstareu(1,jcar,na), jcar=1,3)
WRITE( stdout, '(6x,"Ey (",3f15.5," )")') &
(zstareu(2,jcar,na), jcar=1,3)
WRITE( stdout, '(6x,"Ez (",3f15.5," )")') &
(zstareu(3,jcar,na), jcar=1,3)
enddo
return
end subroutine write_epsilon_and_zeu

14
PH/zstar_eu.f90
View File

@ -16,7 +16,7 @@ subroutine zstar_eu
!
USE kinds, ONLY : DP
USE cell_base, ONLY : at, bg
USE ions_base, ONLY : nat, zv, ityp
USE ions_base, ONLY : nat, zv, ityp, atm
USE io_global, ONLY : stdout
USE io_files, ONLY : iunigk
USE klist, ONLY : wk, xk
@ -135,11 +135,15 @@ subroutine zstar_eu
enddo
enddo
WRITE( stdout, '(/,10x,"Effective charges E-U in cartesian axis ",/)')
WRITE( stdout, '(/,10x,"Effective charges (d Force / dE) in cartesian axis",/)')
do na = 1, nat
WRITE( stdout, '(10x," atom ",i6)') na
WRITE( stdout, '(10x,"(",3f15.5," )")') ( (zstareu (ipol, jpol, na) &
, jpol = 1, 3) , ipol = 1, 3)
WRITE( stdout, '(10x," atom ",i6, a6)') na, atm(ityp(na))
WRITE( stdout, '(6x,"Ex (",3f15.5," )")') (zstareu (1, jpol, na) &
, jpol = 1, 3)
WRITE( stdout, '(6x,"Ey (",3f15.5," )")') (zstareu (2, jpol, na) &
, jpol = 1, 3)
WRITE( stdout, '(6x,"Ez (",3f15.5," )")') (zstareu (3, jpol, na) &
, jpol = 1, 3)
enddo
call stop_clock ('zstar_eu')
return