The ABINIT Users Mailing List ( CLOSED )

[Wei Zhou <zdw2000@gmail.com>]

dear all
              I am a newer user of Abinit, I want to do some calculations about the optical conductivity. I read the conductivity_paw_manu and know that the conducti_paw_F90 subroutine program is the Postprocessing program. I read this program .but feel puzzle about the follow red and black parts;
 
 Conductivity for each omega
      omin = 0.0d0
      do iom=1,mom
       oml=oml1(iom)
       if (jband>iband) then
        sig= dhdk2_g(iband,jband)&
&        *(diff_occ)/oml*(dexp(-((eig0_k(jband)-eig0_k(iband)-oml)/dom)**2)&
&        -dexp(-((eig0_k(iband)-eig0_k(jband)-oml)/dom)**2))
        kin11_k(iom)=kin11_k(iom)+sig
        kin12_k(iom)=kin12_k(iom)-sig*(eig0_k(jband)-fermie)
        kin21_k(iom)=kin21_k(iom)-sig*(eig0_k(iband)-fermie)
        kin22_k(iom)=kin22_k(iom) + &
&        sig*(eig0_k(iband)-fermie)*(eig0_k(jband)-fermie)
       end if
       do l1=1,3
        do l2=1,3
         cond_nd(iom,l1,l2)=cond_nd(iom,l1,l2) +dhdk2_r(iband,jband,l1,l2)&
&         *(diff_occ)/oml*dexp(-((eig0_k(jband)-eig0_k(iband)-oml)/dom)**2)
        end do
       end do
      end do
for direction conductivity calculations, I donnot know why the red part have two gauss functions , from the mannul ,it should be one gauss insteal of delta function. do anyone have ideas about it? any help will be appreicated.

--
ZhouDawei
JiLin Universiyt ,ChangChun ,China