multidip_smooth_rawdips.f90 File Reference

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Functions/Subroutines
program	multidip_smooth_rawdips
	Smoothing of MULTIDIP raw transition dipoles. More...
subroutine	read_dipoles (filename, dips)
subroutine	write_dipoles (filename, dips)
subroutine	smooth_dipoles (dips)

Function/Subroutine Documentation

multidip_smooth_rawdips()

program multidip_smooth_rawdips

Smoothing of MULTIDIP raw transition dipoles.

Author

J Benda

Date

2021

Program usage:

smooth_rawdips rawdip-*.txt

Applies Gaussian smoothing to the raw dipole elements written by MULTIDIP, producing "XXX-smooth.txt" file for every "XXX.txt" given on command line. The smoothing bandwidth is proportional to the global parameter sigma. The smoothing is performed in iterations, starting with identically zero dataset. In each iteration, every sample is assigned a weight that is approximately inversely proportional to its distance from the current smoothed value at the same energy. This enables the program to produce results that are not virtually unaffected by extremely thin but extremely large spikes, which would otherwise affect the Gaussian mean in a significant way. The number of these smoothing iterations is controlled by the global parameter niter.

Definition at line 38 of file multidip_smooth_rawdips.f90.

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read_dipoles()

subroutine multidip_smooth_rawdips::read_dipoles	(	character(len=*), intent(in)	filename,
		real(real64), dimension(:, :), intent(inout), allocatable	dips
	)

Definition at line 81 of file multidip_smooth_rawdips.f90.

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smooth_dipoles()

subroutine multidip_smooth_rawdips::smooth_dipoles

(

real(real64), dimension(:, :), intent(inout), allocatable

dips

)

Definition at line 138 of file multidip_smooth_rawdips.f90.

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write_dipoles()

subroutine multidip_smooth_rawdips::write_dipoles	(	character(len=*), intent(in)	filename,
		real(real64), dimension(:, :), intent(in), allocatable	dips
	)

Definition at line 122 of file multidip_smooth_rawdips.f90.

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