esta.qeBag.get_postprocessing_input_qe
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post_processing_qe
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create input files for the postprocessing in qe for programs like pp.x, average.x etc.
get_PP_input()
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create input files for the postprocessing in qe for programs like pp.x etc
get_average_input()
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create input files for the calculating the planer average using average.x in qe.
The avearge.x is used to compute planar and macroscopic averages of a quantity (e.g. charge)
in real space on a 3D FFT mesh. The quantity is read from a file .. see avearge.f90 in
qe package [in PP/src/]
! taken from: qe DFT package: ! Compute planar and macroscopic averages of a quantity (e.g. charge) ! in real space on a 3D FFT mesh. The quantity is read from a file ! produced by "pp.x", or from multiple files as follows: ! Q(i,j,k) = \sum_n w_n q_n(i,j,k) ! where q_n is the quantity for file n, w_n is a user-supplied weight ! The planar average is defined as ! p(k) = \sum_{i=1}^{N_1} \sum_{j=1}^{N_2} Q(i,j,k) / (N_1 N_2) ! along direction 3, and the like for directions 1 and 2; ! N_1, N_2, N_3 are the three dimensions of the 3D FFT. ! Note that if Q is a charge density whose integral is Z_v: ! Z_v = \int p(z) dV = \sum_k p(k) \Omega/N_3 ! where \Omega is the size of the unit cell (or supercell) ! The planar average is then interpolated on the specified number ! of points supplied in input and written to file "avg.dat" ! The macroscopic average is defined as ! m(z) = \int_z^{z+a} p(z) dz ! where a is the size of the window (supplied in input) ! ! Input variables ! ! nfile the number of files contaning the desired quantities ! All files must refer to the same physical system! ! for each file: ! filename the name of the n-th file ! weight the weight w_n of the quantity read from n-th file ! . ! . ! end ! npt the number of points for the final interpolation of ! the planar and macroscopic averages, as written to file ! If npt <= N_idir (see below) no interpolation is done, ! the N_idir FFT points in direction idir are printed. ! idir 1,2 or 3. Planar average is done in the plane orthogonal ! to direction "idir", as defined for the crystal cell ! awin the size of the window for macroscopic average (a.u.) ! ! Format of output file avg.dat: ! x p(x) m(x) ! where ! x = coordinate (a.u) along direction idir ! x runs from 0 to the length of primitive vector idir ! p(x)= planar average, as defined above ! m(x)= macroscopic average, as defined above