Piece of sample codeΒΆ

This sample shows the calculation of the charge density.

\[\begin{align} \rho(r) = 2 \sum_{n k} \theta(\varepsilon_{\rm F} - \varepsilon_{n k}) |\varphi_{n k}(r)|^2 \end{align}\]
SUBROUTINE calc_rho(nr,nb,ng,nelec,bvec,eig,ef,phi,rho)
  !
  USE libtetrabz, ONLY : libtetrabz_fermieng
  IMPLICIT NONE
  !
  INTEGER,INTENT(IN) :: nr ! number of r
  INTEGER,INTENT(IN) :: nb ! number of bands
  INTEGER,INTENT(IN) :: ng(3)
  ! k-point mesh
  REAL(8),INTENT(IN) :: nelec ! number of electrons per spin
  REAL(8),INTENT(IN) :: bvec(3,3) ! reciplocal lattice vector
  REAL(8),INTENT(IN) :: eig(nb,ng(1),ng(2),ng(3)) ! Kohn-Sham eigenvalues
  REAL(8),INTENT(OUT) :: ef ! Fermi energy
  COMPLEX(8),INTENT(IN) :: phi(nr,nb,ng(1),ng(2),ng(3)) ! Kohn-Sham orbitals
  REAL(8),INTENT(OUT) :: rho(nr) ! Charge density
  !
  INTEGER :: ib, i1, i2, i3, ltetra
  REAL(8) :: wght(nb,ng(1),ng(2),ng(3))
  !
  ltetra = 2
  !
  CALL libtetrabz_fermieng(ltetra,bvec,nb,ng,eig,ng,wght,ef,nelec)
  !
  rho(1:nr) = 0d0
  DO i1 = 1, ng(3)
     DO i2 = 1, ng(2)
        DO i1 = 1, ng(1)
           DO ib = 1, nb
              rho(1:nr) = rho(1:nr) + 2d0 * wght(ib,i1,i2,i3) &
              &     * DBLE(CONJG(phi(1:nr,ib,i1,i2,i3)) * phi(1:nr,ib,i1,i2,i3))
           END DO
        END DO
     END DO
  END DO
  !
END SUBROUTINE calc_rho

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