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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
This commit is contained in:
calandra 2015-07-23 14:39:47 +00:00
parent e3c423edf8
commit 017108eafd
1 changed files with 15 additions and 12 deletions
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27
XSpectra/src/xspectra.f90
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@ -1393,6 +1393,8 @@ SUBROUTINE xanes_dipole(a,b,ncalcv,xnorm,core_wfn,paw_iltonhb,&
! Rotational invariance has been checked.
!*************************************************************************
DO ip=1,paw_recon(xiabs)%paw_nl(xang_mom)
ipx=ipx_0+paw_iltonhb(xang_mom,ip,xiabs)
@ -1472,7 +1474,8 @@ SUBROUTINE xanes_dipole(a,b,ncalcv,xnorm,core_wfn,paw_iltonhb,&
xnorm(1,ik)=SQRT(xnorm_partial)
WRITE(stdout,'(8x,a,e15.8)') '| Norm of the initial Lanczos vector:',&
xnorm(1,ik)
xnorm(1,ik)
norm=1.d0/xnorm(1,ik)
CALL zdscal(npw,norm,psiwfc,1)
@ -2489,7 +2492,6 @@ SUBROUTINE read_core_abs(filename,core_wfn,nl_init)
DO i=1,nbp
READ(33 ,*) x,core_wfn(i)
write(277,*) x,core_wfn(i)
ENDDO
close(33)
@ -2526,11 +2528,11 @@ SUBROUTINE plot_xanes_dipole(a,b,xnorm,ncalcv,terminator,e1s_ry,ispectra)
IMPLICIT NONE
REAL(dp), INTENT (in) :: a(xnitermax,1,nks),&
b(xnitermax,1,nks),&
xnorm(1,nks)
REAL(dp), INTENT (in) :: a(xnitermax,n_lanczos,nks),&
b(xnitermax,n_lanczos,nks),&
xnorm(n_lanczos,nks)
REAL(dp), INTENT (in) :: e1s_ry
INTEGER, INTENT (in) :: ncalcv(1,nks), ispectra
INTEGER, INTENT (in) :: ncalcv(n_lanczos,nks), ispectra
LOGICAL, INTENT (in) :: terminator
!... Local variables
@ -2541,7 +2543,7 @@ SUBROUTINE plot_xanes_dipole(a,b,xnorm,ncalcv,terminator,e1s_ry,ispectra)
REAL(dp) :: energy,de,mod_xgamma,xemax_ryd,xemin_ryd,xgamma_ryd
REAL(dp) :: e0 ! in Ry
REAL(dp) :: tmp_var
REAL(dp) :: Intensity_coord(1,xnepoint,nspin)
REAL(dp) :: Intensity_coord(n_lanczos,xnepoint,nspin)
REAL(dp) :: continued_fraction
REAL(dp) :: paste_fermi, desmooth,t1,t2,f1,f2,df1,df2,poly(4) !CG
LOGICAL :: first
@ -2645,7 +2647,7 @@ SUBROUTINE plot_xanes_dipole(a,b,xnorm,ncalcv,terminator,e1s_ry,ispectra)
iestart=(e0-xemin_ryd)/de
do i_lanczos = lanczos_i, lanczos_f
DO ik=1,nks
first=.true. ! to erase the memory of paste_fermi
!<CG>
t1=e0-desmooth
@ -2963,8 +2965,8 @@ SUBROUTINE plot_xanes_dipole(a,b,xnorm,ncalcv,terminator,e1s_ry,ispectra)
energy = xemin_ryd + de*(n-1)
Intensity_coord(:,n,:) = Intensity_coord(:,n,:) * &
(energy+e1s_ry) * &
alpha2
WRITE(277,'(2f14.8)') (energy-e0)*rytoeV, Intensity_coord(1,n,1)
alpha2
WRITE(277,'(2f14.8)') (energy-e0)*rytoeV, sum( Intensity_coord(lanczos_i:lanczos_f,n,1) )
ENDDO
ELSEIF(nspin == 2) THEN
DO n=1,xnepoint
@ -2972,9 +2974,10 @@ SUBROUTINE plot_xanes_dipole(a,b,xnorm,ncalcv,terminator,e1s_ry,ispectra)
Intensity_coord(:,n,:) = Intensity_coord(:,n,:) * &
(energy+e1s_ry) * &
alpha2 !
WRITE(277,'(4f14.8)') (energy-e0)*rytoev, &
Intensity_coord(1,n,1)+Intensity_coord(1,n,2),&
Intensity_coord(1,n,1),Intensity_coord(1,n,2)
sum( Intensity_coord(lanczos_i:lanczos_f,n,1) )+ sum( Intensity_coord(lanczos_i:lanczos_f,n,2) ),&
sum( Intensity_coord(lanczos_i:lanczos_f,n,1) ), sum( Intensity_coord(lanczos_i:lanczos_f,n,2) )
ENDDO
ENDIF