mirror of https://gitlab.com/QEF/q-e.git
Small bugs introduced in merging L23 with K edges corrected
O. Bunau and MCB git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11642 c92efa57-630b-4861-b058-cf58834340f0
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@ -1393,6 +1393,8 @@ SUBROUTINE xanes_dipole(a,b,ncalcv,xnorm,core_wfn,paw_iltonhb,&
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! Rotational invariance has been checked.
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!*************************************************************************
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DO ip=1,paw_recon(xiabs)%paw_nl(xang_mom)
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ipx=ipx_0+paw_iltonhb(xang_mom,ip,xiabs)
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@ -1472,7 +1474,8 @@ SUBROUTINE xanes_dipole(a,b,ncalcv,xnorm,core_wfn,paw_iltonhb,&
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xnorm(1,ik)=SQRT(xnorm_partial)
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WRITE(stdout,'(8x,a,e15.8)') '| Norm of the initial Lanczos vector:',&
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xnorm(1,ik)
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xnorm(1,ik)
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norm=1.d0/xnorm(1,ik)
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CALL zdscal(npw,norm,psiwfc,1)
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@ -2489,7 +2492,6 @@ SUBROUTINE read_core_abs(filename,core_wfn,nl_init)
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DO i=1,nbp
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READ(33 ,*) x,core_wfn(i)
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write(277,*) x,core_wfn(i)
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ENDDO
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close(33)
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@ -2526,11 +2528,11 @@ SUBROUTINE plot_xanes_dipole(a,b,xnorm,ncalcv,terminator,e1s_ry,ispectra)
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IMPLICIT NONE
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REAL(dp), INTENT (in) :: a(xnitermax,1,nks),&
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b(xnitermax,1,nks),&
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xnorm(1,nks)
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REAL(dp), INTENT (in) :: a(xnitermax,n_lanczos,nks),&
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b(xnitermax,n_lanczos,nks),&
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xnorm(n_lanczos,nks)
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REAL(dp), INTENT (in) :: e1s_ry
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INTEGER, INTENT (in) :: ncalcv(1,nks), ispectra
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INTEGER, INTENT (in) :: ncalcv(n_lanczos,nks), ispectra
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LOGICAL, INTENT (in) :: terminator
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!... Local variables
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@ -2541,7 +2543,7 @@ SUBROUTINE plot_xanes_dipole(a,b,xnorm,ncalcv,terminator,e1s_ry,ispectra)
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REAL(dp) :: energy,de,mod_xgamma,xemax_ryd,xemin_ryd,xgamma_ryd
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REAL(dp) :: e0 ! in Ry
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REAL(dp) :: tmp_var
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REAL(dp) :: Intensity_coord(1,xnepoint,nspin)
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REAL(dp) :: Intensity_coord(n_lanczos,xnepoint,nspin)
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REAL(dp) :: continued_fraction
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REAL(dp) :: paste_fermi, desmooth,t1,t2,f1,f2,df1,df2,poly(4) !CG
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LOGICAL :: first
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@ -2964,7 +2966,7 @@ SUBROUTINE plot_xanes_dipole(a,b,xnorm,ncalcv,terminator,e1s_ry,ispectra)
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Intensity_coord(:,n,:) = Intensity_coord(:,n,:) * &
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(energy+e1s_ry) * &
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alpha2
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WRITE(277,'(2f14.8)') (energy-e0)*rytoeV, Intensity_coord(1,n,1)
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WRITE(277,'(2f14.8)') (energy-e0)*rytoeV, sum( Intensity_coord(lanczos_i:lanczos_f,n,1) )
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ENDDO
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ELSEIF(nspin == 2) THEN
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DO n=1,xnepoint
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@ -2972,9 +2974,10 @@ SUBROUTINE plot_xanes_dipole(a,b,xnorm,ncalcv,terminator,e1s_ry,ispectra)
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Intensity_coord(:,n,:) = Intensity_coord(:,n,:) * &
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(energy+e1s_ry) * &
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alpha2 !
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WRITE(277,'(4f14.8)') (energy-e0)*rytoev, &
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Intensity_coord(1,n,1)+Intensity_coord(1,n,2),&
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Intensity_coord(1,n,1),Intensity_coord(1,n,2)
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sum( Intensity_coord(lanczos_i:lanczos_f,n,1) )+ sum( Intensity_coord(lanczos_i:lanczos_f,n,2) ),&
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sum( Intensity_coord(lanczos_i:lanczos_f,n,1) ), sum( Intensity_coord(lanczos_i:lanczos_f,n,2) )
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ENDDO
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ENDIF
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