Subroutine add_dmadelung

Next: Subroutine add_dmadelung_matrix_dr Up: Module Ewald_module Previous: Subroutine add_madelung_matrix Contents Index

Subroutine `add_dmadelung_matrix`

$\begin{boxedminipage}{\textwidth} \begin{verbatim}call add_dmadelung_matrix(N_A,a1_in,a2_in,a3_in, & A_in,dmadelung_matrix)\end{verbatim} \end{boxedminipage}$

This subroutine calculate derivative of Madelung matrix (interactions of pt charges in 3-D periodic supercell).

N_A -- integer

number of atoms

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

periodic supercell vectors

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

periodic supercell vectors

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

periodic supercell vectors

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

atomic positions

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

derivative of Madelung matrix

add_dmadelung_matrix_dr subroutine

gabor 2009-06-30