mirror of https://gitlab.com/QEF/q-e.git
If rel=2 the core charge is calculated with both components of the
solution of the radial Dirac equation. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1642 c92efa57-630b-4861-b058-cf58834340f0
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@ -29,13 +29,23 @@ subroutine set_rho_core
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rhov(n) = 0.0_dp
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rhov(n) = 0.0_dp
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rhoc(n) = 0.0_dp
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rhoc(n) = 0.0_dp
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do ns=1,nwf
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do ns=1,nwf
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if (core_state(ns)) then
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if (rel==2) then
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rhoc(n) = rhoc(n) + oc(ns)*psi(n,ns)**2
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if (core_state(ns)) then
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rhoc(n)=rhoc(n)+oc(ns)*(psi_dir(n,1,ns)**2+psi_dir(n,2,ns)**2)
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else
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rhov(n)=rhov(n)+oc(ns)*(psi_dir(n,1,ns)**2+psi_dir(n,2,ns)**2)
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endif
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else
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else
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rhov(n) = rhov(n) + oc(ns)*psi(n,ns)**2
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if (core_state(ns)) then
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rhoc(n) = rhoc(n) + oc(ns)*psi(n,ns)**2
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else
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rhov(n) = rhov(n) + oc(ns)*psi(n,ns)**2
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endif
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endif
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endif
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enddo
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enddo
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enddo
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enddo
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! totrho = int_0_inf_dr(rhoc,r,r2,dx,mesh,2)
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! write(6,'("Integrated core charge",f15.10)') totrho
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rhoco(:) = rhoc(1:mesh)
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rhoco(:) = rhoc(1:mesh)
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if (lpaw) aeccharge(1:mesh) = rhoc(1:mesh)
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if (lpaw) aeccharge(1:mesh) = rhoc(1:mesh)
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!
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!
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