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Subroutine add_dmadelung_matrix_dr


\begin{boxedminipage}{\textwidth} \begin{verbatim}call add_dmadelung_matrix_... ...a3_in, & A_in,component,dmadelung_matrix_dr)\end{verbatim} \end{boxedminipage}

Calculate derivative of Madelung matrix (interactions of pt charges in 3-D periodic supercell) dotted with atomic positions. From Nielsen and Martin, Phys. Rev. B 32, (1985).

N_A -- integer

number of atoms (input)

a1_in -- real(dp), dimension(3)

periodic supercell vectors (input)

a2_in -- real(dp), dimension(3)

periodic supercell vectors (input)

a3_in -- real(dp), dimension(3)

periodic supercell vectors (input)

A_in -- real(dp), dimension(3,N_A)

atomic positions (input)

component -- integer

dmadelung_matrix_dr -- real(dp), dimension(N_A,N_A,3)

derivative of Madelung matrix dotted with atomic positions (output)

cross_3 subroutine
gabor 2009-06-30