mirror of https://gitlab.com/QEF/q-e.git
Further cleanup of the zstar output.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5784 c92efa57-630b-4861-b058-cf58834340f0
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@ -178,6 +178,12 @@ subroutine dynmatrix
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ENDDO
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ENDDO
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CALL generate_effective_charges_c (nat,nsym,s,irt,at,bg,n_diff_sites,&
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CALL generate_effective_charges_c (nat,nsym,s,irt,at,bg,n_diff_sites,&
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equiv_atoms, has_equivalent,asr,nasr,zv,ityp,ntyp,atm,zstar)
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equiv_atoms, has_equivalent,asr,nasr,zv,ityp,ntyp,atm,zstar)
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DO na=1,nat
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do icart=1,3
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zstarue(:,na,icart)=zstar(:,icart,na)
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ENDDO
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ENDDO
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CALL summarize_zue()
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DEALLOCATE(zstar)
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DEALLOCATE(zstar)
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ELSE
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ELSE
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CALL sym_and_write_zue
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CALL sym_and_write_zue
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@ -97,18 +97,5 @@ subroutine generate_effective_charges_c &
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ENDDO
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ENDDO
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ENDIF
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ENDIF
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!
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!
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! write Z_{beta}{s,alpha}on standard output
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!
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WRITE( stdout, '(/,10x,"Effective charges (d P / du) in cartesian axis ",/)' &
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&)
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! WRITE( stdout, '(10x, " Z_{beta}{s,alpha} ",/)')
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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," )")') (zstar (1, j, na), j = 1, 3)
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WRITE( stdout, '(6x,"Py (",3f15.5," )")') (zstar (2, j, na), j = 1, 3)
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WRITE( stdout, '(6x,"Pz (",3f15.5," )")') (zstar (3, j, na), j = 1, 3)
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enddo
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!
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return
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return
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end subroutine generate_effective_charges_c
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end subroutine generate_effective_charges_c
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@ -54,7 +54,6 @@ SUBROUTINE setup_nscf (xq)
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REAL (DP), INTENT(IN) :: xq(3)
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REAL (DP), INTENT(IN) :: xq(3)
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!
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!
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REAL (DP), ALLOCATABLE :: rtau (:,:,:)
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REAL (DP), ALLOCATABLE :: rtau (:,:,:)
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INTEGER :: na, nt, irot, isym, is, nb, ierr, ik
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LOGICAL :: minus_q, magnetic_sym, sym(48)
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LOGICAL :: minus_q, magnetic_sym, sym(48)
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!
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!
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INTEGER, EXTERNAL :: n_atom_wfc, copy_sym
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INTEGER, EXTERNAL :: n_atom_wfc, copy_sym
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