diagonalisation_ecm.f90 File Reference

Functions/Subroutines
subroutine	diagonalize (nsite, a0, eigenvalues, eigenvectors)
	Main function to call for the diagonalization. More...
subroutine	rs (nm, n, a, w, matz, z, fv1, fv2, ierr)
	Called by diagonalization. More...
subroutine	tql1 (n, d, e, ierr)
subroutine	tql2 (nm, n, d, e, z, ierr)
	Called by diagonalization. More...
subroutine	tred1 (nm, n, a, d, e, e2)
	Called by diagonalization. More...
subroutine	tred2 (nm, n, a, d, e, z)
	Called by diagonalization. More...
double precision function	pythag (a, b)
	Called by diagonalization. More...

Detailed Description

Version

{version 7.2.3 (2019)}

Copyright (c) 2009, 2010, 2015, 2016, 2019 Heidelberg Institute of Theoretical Studies (HITS, www.h-its.org) Schloss-Wolfsbrunnenweg 35 69118 Heidelberg, Germany

Please send your contact address to get information on updates and new features to "mcmsoft@h-its.org". Questions will be answered as soon as possible.

References: see also http://mcm.h-its.org/sda7/do:c/doc_sda7/references.html:

Brownian dynamics simulation of protein-protein diffusional encounter. (1998) Methods, 14, 329-341.

SDA 7: A modular and parallel implementation of the simulation of diffusional association software. Journal of computational chemistry 36.21 (2015): 1631-1645.

Authors: M.Martinez, N.J.Bruce, J.Romanowska, D.B.Kokh, P.Mereghetti, X. Yu, M. Ozboyaci, M. Reinhardt, P. Friedrich, R.R.Gabdoulline, S.Richter and R.C.Wade

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Group all functions and subfunctions for the diagonalization

Function/Subroutine Documentation

diagonalize()

subroutine diagonalize	(	integer	nsite,
		real ( kind=8 ), dimension ( nsite, nsite)	a0,
		real ( kind=8 ), dimension ( nsite )	eigenvalues,
		real ( kind=8 ), dimension ( nsite, nsite)	eigenvectors
	)

Main function to call for the diagonalization.

Parameters

nsite	: number of sites
a0	: matrix to diagonalize
eigenvalues	: return eigenvalues
eigenvectors	: return eigenvectors

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pythag()

double precision function pythag	(	double precision	a,
		double precision	b
	)

Called by diagonalization.

rs()

subroutine rs	(	integer	nm,
		integer	n,
		double precision, dimension(nm,n)	a,
		double precision, dimension(n)	w,
		integer	matz,
		double precision, dimension(nm,n)	z,
		double precision, dimension(n)	fv1,
		double precision, dimension(n)	fv2,
		integer	ierr
	)

Called by diagonalization.

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tql1()

subroutine tql1	(	integer	n,
		double precision, dimension(n)	d,
		double precision, dimension(n)	e,
		integer	ierr
	)

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tql2()

subroutine tql2	(	integer	nm,
		integer	n,
		double precision, dimension(n)	d,
		double precision, dimension(n)	e,
		double precision, dimension(nm,n)	z,
		integer	ierr
	)

Called by diagonalization.

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tred1()

subroutine tred1	(	integer	nm,
		integer	n,
		double precision, dimension(nm,n)	a,
		double precision, dimension(n)	d,
		double precision, dimension(n)	e,
		double precision, dimension(n)	e2
	)

Called by diagonalization.

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tred2()

subroutine tred2	(	integer	nm,
		integer	n,
		double precision, dimension(nm,n)	a,
		double precision, dimension(n)	d,
		double precision, dimension(n)	e,
		double precision, dimension(nm,n)	z
	)

Called by diagonalization.

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