mirror of https://gitlab.com/QEF/q-e.git
94 lines
2.7 KiB
Fortran
94 lines
2.7 KiB
Fortran
!
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! Copyright (C) 2007 Quantum ESPRESSO group
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! This file is distributed under the terms of the
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! GNU General Public License. See the file `License'
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! in the root directory of the present distribution,
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! or http://www.gnu.org/copyleft/gpl.txt .
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!
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!
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!---------------------------------------------------------------
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subroutine elsdps_paw( )
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!---------------------------------------------------------------
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!
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! total paw energy in the local-spin-density scheme
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!
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use kinds, only: DP
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use constants, only: fpi
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use radial_grids, only : ndmx
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use ld1_parameters, only : nwfsx
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use ld1inc, only : nlcc, grid, nspin, rhoc, lsd, &
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encl, ehrt, ecxc, evxt, ekin, ecc, epseu, &
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nwfts, enlts, octs, paw_energy
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use funct, only : dft_is_gradient, exc_t
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implicit none
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real(DP) :: &
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int_0_inf_dr, & ! the integral function
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rh0(2), & ! the charge in a given point
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rhc, & ! core charge in a given point
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edcts ! auxiliary energy
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real(DP),allocatable :: &
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vgc(:,:), & ! the gga potential
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egc(:), & ! the gga energy
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rho_aux(:,:), & ! auxiliary space
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exccc(:) ! the exchange and correlation energy of the core
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integer :: &
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i,ns,ierr
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!
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! If there is NLCC we calculate here also the exchange and correlation
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! energy of the pseudo core charge.
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! This quantity is printed but not added to the total energy
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!
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ecc=0.0_DP
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if (nlcc) then
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allocate(exccc(ndmx), stat=ierr)
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exccc=0.0_DP
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rh0(1)=0.0_DP
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rh0(2)=0.0_DP
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do i=1,grid%mesh
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rhc= rhoc(i)/grid%r2(i)/fpi
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exccc(i) = exc_t(rh0,rhc,lsd)*rhoc(i)
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enddo
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if (dft_is_gradient()) then
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allocate(rho_aux(ndmx,2), stat=ierr)
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allocate(vgc(ndmx,2),stat=ierr)
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allocate(egc(ndmx),stat=ierr)
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vgc=0.0_DP
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egc=0.0_DP
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rho_aux=0.0_DP
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call vxcgc(ndmx,grid%mesh,nspin,grid%r,grid%r2,rho_aux,rhoc,vgc,egc,1)
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do i=1,grid%mesh
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exccc(i) = exccc(i) + egc(i)*fpi*grid%r2(i)
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enddo
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deallocate(egc)
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deallocate(vgc)
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deallocate(rho_aux)
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endif
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ecc= int_0_inf_dr(exccc,grid,grid%mesh,2)
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deallocate(exccc)
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endif
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!
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! Add the three contributions for each energy
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!
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encl= paw_energy(5,1)+paw_energy(5,2)-paw_energy(5,3)
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ehrt= paw_energy(2,1)+paw_energy(2,2)-paw_energy(2,3)
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ecxc= paw_energy(3,1)+paw_energy(3,2)-paw_energy(3,3)
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edcts= paw_energy(4,1)+paw_energy(4,2)-paw_energy(4,3)
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!
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! The nonlocal pseudopotential energy is not computed.
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!
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epseu=0.0_DP
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!
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! Now compute the kinetic energy
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!
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ekin = -encl-edcts
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do ns=1,nwfts
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if (octs(ns) > 0.0_DP) then
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ekin=ekin+octs(ns)*enlts(ns)
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endif
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end do
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return
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end subroutine elsdps_paw
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