linear_solver_ecm.f90 File Reference

linear algebra libray used for ECM calculations More...

Functions/Subroutines
subroutine	lsolve (a, nsite, q_tmp)
	lsolve, AX = B More...
subroutine	dgesl (a, lda, n, ipvt, b, job)
	dgesl coming from subr_dgesl.f reformated to fortran 90 More...
subroutine	dgeco (a, lda, n, ipvt, rcond, z)
	dgeco More...
subroutine	dgefa (a, lda, n, ipvt, info)
	dgefa More...
double precision function	dasum (n, dx, incx)
	dasum More...
subroutine	daxpy (n, da, dx, incx, dy, incy)
	daxpy More...
double precision function	ddot (n, dx, incx, dy, incy)
	ddot More...
subroutine	dscal (n, da, dx, incx)
	dscal More...
integer function	idamax (n, dx, incx)
	idamax More...

Detailed Description

linear algebra libray used for ECM calculations

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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Function/Subroutine Documentation

dasum()

double precision function dasum	(	integer	n,
		double precision, dimension(*)	dx,
		integer	incx
	)

dasum

daxpy()

subroutine daxpy	(	integer	n,
		double precision	da,
		double precision, dimension(*)	dx,
		integer	incx,
		double precision, dimension(*)	dy,
		integer	incy
	)

daxpy

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ddot()

double precision function ddot	(	integer	n,
		double precision, dimension(*)	dx,
		integer	incx,
		double precision, dimension(*)	dy,
		integer	incy
	)

ddot

dgeco()

subroutine dgeco	(	double precision, dimension(lda,1)	a,
		integer	lda,
		integer	n,
		integer, dimension(1)	ipvt,
		double precision	rcond,
		double precision, dimension(1)	z
	)

dgeco

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dgefa()

subroutine dgefa	(	double precision, dimension(lda,1)	a,
		integer	lda,
		integer	n,
		integer, dimension(1)	ipvt,
		integer	info
	)

dgefa

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dgesl()

subroutine dgesl	(	double precision, dimension(lda,1)	a,
		integer	lda,
		integer	n,
		integer, dimension(1)	ipvt,
		double precision, dimension(1)	b,
		integer	job
	)

dgesl coming from subr_dgesl.f reformated to fortran 90

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dscal()

subroutine dscal	(	integer	n,
		double precision	da,
		double precision, dimension(*)	dx,
		integer	incx
	)

dscal

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idamax()

integer function idamax	(	integer	n,
		double precision, dimension(*)	dx,
		integer	incx
	)

idamax

lsolve()

subroutine lsolve	(	real ( kind=8 ), dimension ( nsite, nsite )	a,
		integer, intent(in)	nsite,
		real ( kind=8 ), dimension ( nsite ), intent(out)	q_tmp
	)

lsolve, AX = B

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