index

一个有用的分子动力学小辅助程序

key	eigenvalue, eigenvector, skew-symmetric matrix, symmetric matrix
gams	D4a1,D4a2,D4a5
name	TRIZD, IMZD, and TBAKZD
for	eigenvalues and eigenvectors of real skew-symmetric matrices or real tridiagonal symmetric matrices with constant diagonals
alg	orthogonal similarity transformations
by	R.C. Ward and L.J. Gray
ref	ACM TOMS 4 (1978) 286-289

file	toms/531
key	contour plotting
gams	Q
name	GCONTR
for	contours through equal values of a surface
by	W.V. Snyder
ref	ACM TOMS 4 (1978) 290-294

file	toms/532
key	roundoff analysis, numerical stability, numerical linear algebra
gams	A3a,S1
name	roundoff analysis of noniterative numerical methods
by	W. Miller and D. Spooner
ref	ACM TOMS 4 (1978) 388-390

file	toms/533
key	sparse matrix, simultaneous linear equations, partial pivoting
gams	D2a4
name	NSPIV
for	sparse systems of linear equations by sparse Gaussian elimination with partial pivoting
by	A.H. Sherman
ref	ACM TOMS 4 (1978) 391-398

file	toms/534
key	stiff ODE, composite multistep, cyclic, initial value problem
gams	I1a2
name	STINT
for	integrating a set of first order ordinary differential equations
alg	stiffly stable, cyclic composite linear multistep methods
by	J.M. Tendler, T.A. Bickart, and Z.  Picel
ref	ACM TOMS 4 (1978) 399-403

file	toms/535
key	eigenvalue, generalized eigenvalue problem
gams	D4b4
name	CQZHES, CQSVEC, and CQZVAL
for	generalized eigenvalue problem for complex matrices
alg	QZ
by	B.S. Garbow
ref	ACM TOMS 4 (1978) 404-410

file	toms/536
key	security transformation, encipher, decipher, multiprecision integer
gams	B,Z
name	PURDY
for	Purdy's irreversible enciphering function
#	It serves as a machine independent model for
#	studying the evaluation of polynomials mod P and for the
#	implementation of more efficient machine dependent system utility
#	programs for enciphering passwords
by	H.D. Knoble
ref	ACM TOMS 5 (1979) 108-111

file	toms/537
key	Mathieu differential equation, wave equation, eigenvalue, cylinder function
gams	C17,I1b3
name	CHARMA
for	characteristic values of Mathieu's differential equation for odd or even solutions
by	W.R. Leeb
ref	ACM TOMS 5 (1979) 112-117

file	toms/538
key	eigenvalue, eigenvector, sparse, diagonable, simultaneous iteration
gams	D4b1
name	SIMITZ
for	eigenvalues largest in magnitude and corresponding eigenvectors of a real matrix symmetric relative to a user-defined inner product
alg	simultaneous iteration algorithm
by	P.J. Nikolai
ref	ACM TOMS 5 (1979) 118-125

file	toms/539
key	linear algebra, utilities
gams	D1a
name	BLAS (Basic Linear Algebra Subprograms)
for	basic operations of numerical linear algebra, including dot product, Givens transformations, vector copy, swap, norm, and scaling, and determination of the component of largest magnitude
by	C.L. Lawson et al.
ref	ACM TOMS 5 (1979) 324-325

file	toms/540
key	collocation, PDE, method of lines
gams	I2a1a,I2a2
name	PDECOL
for	coupled systems of nonlinear partial differential equations in one space and one time dimension.
#	The solution method uses finite element collocation based upon
#	piecewise polynomials for spatial discretization. The time
#	discretization is done by general-purpose software for ordinary
#	initial value problems
by	N.K. Madsen and R.F. Sincovec
ref	ACM TOMS 5 (1979) 326-351

file	toms/541
key	elliptic PDE, linear system
gams	I2b1a1a,I2b4b
name	FISHPAK
for	separable elliptic partial differential equations. Handles the Helmholtz equation in Cartesian, polar, surface spherical coordinates, cylindrical and interior spherical coordinates. Includes software for systems of linear equations from finite difference approximations to general separable problems
by	P.N. Swarztrauber and R.A. Sweet
ref	ACM TOMS 5 (1979) 352-364

file	toms/542
key	incomplete gamma function, taylors series, continued fractions
gams	C7e
name	GAM
for	Taylor's series and continued fractions for evaluating Tricomi's incomplete gamma function and the complementary incomplete gamma function
by	W. Gautschi
ref	ACM TOMS 5 (1979) 482-489

file	toms/543
key	fft, fast helmholtz solver, fast poisson solver
gams	I2b1a1a
name	FFT9
for	Dirichlet problem for the Helmholtz equation on a rectangle
alg	4th and 6th order accurate 9-point finite difference approximations and fast Fourier solution techniques
by	E.N. Houstis and T.S. Papatheodorou
ref	ACM TOMS 5 (1979) 490-493

file	toms/544
key	covariant, iterative refinement, least square, over or under determined
gams	D9b1
name	L2A and L2B
for	weighted least squares problems, overdetermined and underdetermined systems of linear equations, and problems where the solution is subject to linear equality constraints. covariance matrix of the solution vector
alg	modified Gram-Schmidt with iterative refinement
by	R.H. Wampler
ref	ACM TOMS 5 (1979) 494-499

file	toms/545
key	multidimensional fft, mass storage fft, optimal sorting
gams	J1a1,J1a2,J1b
name	CMFFT and RMFFT
for	computing real and complex fast Fourier transforms, minimizing I/O
by	D. Fraser
ref	ACM TOMS 5 (1979) 500-517

file	toms/546
key	almost block diagonal, gaussian elimination, spline approximation, ODE
gams	D2a2,E3d,I1c
name	SOLVEBLOK
for	almost block diagonal linear systems
#	Such matrices arise naturally in piecewise polynomial
#	interpolation or approximation and in finite element methods for
#	two-point boundary value problems
by	C. de Boor and R. Weiss
ref	ACM TOMS 6 (1980) 88-91

file	toms/547
key	discrete cubic splines, discrete natural splines, interpolation
gams	E1a
name	DCSINT and DCSSMO
for	discrete cubic spline interpolation and smoothing
by	C.S. Duris
ref	ACM TOMS 6 (1980) 92-103

file	toms/548
key	assignment problem, Hungarian algorithm
gams	G2b
name	ASSCT
for	the square assignment problem.
by	G. Carpaneto and P. Toth
ref	ACM TOMS 6 (1980) 104-111

file	toms/549
key	Weierstrass elliptic function
gams	C15
for	Weierstrass's P-functions in the equiharmonic and lemniscatic cases
by	U. Eckhardt
ref	ACM TOMS 6 (1980) 112-120

file	toms/550
key	polyhedron, graphics, numerical integration
gams	P
name	PROPS and SRFINT
for	computing surface area, centroid, volume, weight, moments, and products of inertia of solid polyhedra
by	A.M. Messner and G.Q. Taylor
ref	ACM TOMS 6 (1980) 121-130

file	toms/551
key	overdetermined system, linear programming, dual simplex algorithm
gams	D9a3
name	L1
for	overdetermined system of linear equations in the L1 norm
alg	a dual simplex algorithm to the linear programming formulation of the given problem
by	N.N. Abdelmalek
ref	ACM TOMS 6 (1980) 228-230

file	toms/552
key	constrained L-sub-1 approximation, linear programming, simplex method
gams	D9a3,D9b3
name	CL1
for	L1 solution to linear equations subject to linear equality and inequality constraints
alg	modified simplex method
by	I. Barrodale and F.D.K. Roberts
ref	ACM TOMS 6 (1980) 231-235

file	toms/553
key	parabolic PDE, semidiscretization, explicit time integrator
gams	I1a1a,I2a1
name	M3RK
for	initial value problems for nonlinear first-order systems of ordinary differential equations which originate from semi-discretization of parabolic partial differential equations
alg	stabilized, explicit three-step Runge-Kutta formulas of order one and two, and degree 2 through 12.
by	J.G. Verwer
ref	ACM TOMS 6 (1980) 236-239

file	toms/554
key	nonlinear equation, Brent method
gams	F2
name	BRENTM
for	nonlinear equations
alg	modification of Brent's method.
by	J.J. More and M.Y. Cosnard
ref	ACM TOMS 6 (1980) 240-251

file	toms/555
key	fixed point, nonlinear system, homotopy, continuation, zeros
gams	F2
name	FIXPT
for	fixed points or zeros of a vector function 
by	L.T. Watson and D. Fenner
ref	ACM TOMS 6 (1980) 252-259

file	toms/556
key	exponential integral, miller algorithm, confluent hypergeometric
gams	C5
name	EXPINT
for	sequences of exponential integrals E(n+k, x), k=0, 1, ..., m-1 for n.ge.1, and x.ge.0
by	D.E. Amos
ref	ACM TOMS 6 (1980) 420-428

file	toms/557
key	goal, multiple objective optimization, constraint partitioning, simplex
gams	G2a1
name	PAGP
for	a partitioning algorithm for linear goal programming problems.
by	J.L. Arthur and A. Ravindran
ref	ACM TOMS 6 (1980) 429

file	toms/558
key	multifacility, optimal location, rectilinear distance, minimum cut
gams	G2c5
name	LOCATE
for	one-dimensional multifacility location problem with rectilinear distance
alg	minimum-cut approach.
by	T. Cheung
ref	ACM TOMS 6 (1980) 430-431

file	toms/559
key	quadratic programming, orthogonal decomposition
gams	G2e1,G2e2
name	HSQP
for	stationary point of a quadratic function of n variables subject to linear constraints
by	J.T. Betts
ref	ACM TOMS 6 (1980) 432-436

file	toms/560
key	Jordan normal, canonical, eigenvalue, eigenvector, block diagonal
gams	D4c5
name	JNF
for	Jordan normal form of a complex square matrix
by	B. Kagstrom and A. Ruhe
ref	ACM TOMS 6 (1980) 437-443

file	toms/561
key	heap, table maintenance
gams	N4
for	efficient table maintenance using heaps
by	D.K. Kahaner
ref	ACM TOMS 6 (1980) 444-449

file	toms/562
key	shortest path, shortest route problem
gams	G2d1
for	shortest path from a specific node to all other nodes in a network
by	U. Pape
ref	ACM TOMS 6 (1980) 450-455

file	toms/563
key	overdetermined system, linear constraint, discrete approximation
gams	D9b3
name	CL1
for	overdetermined systems of linear equations in the L1 sense, with or without linear constraints
by	R.H. Bartels and A.R. Conn
ref	ACM TOMS 6 (1980) 609-614

file	toms/564
key	L-sub-1 approximation, least absolute deviation, problem generator
gams	K3,K6d,L6b12,L8a2,L8c3
name	L1GNR
for	generating test problems for discrete linear L-sub-1 approximation problems
by	K.L. Hoffman and D.R. Shier
ref	ACM TOMS 6 (1980) 615-617

file	toms/565
key	PDE, method of lines, finite differences, ODE
gams	I2a1b,I2a2
name	PDETWO/PSETM/GEARB
for	time-dependent coupled systems of nonlinear partial differential equations over a two-dimensional rectangular region
by	D.K. Melgaard and R.F. Sincovec
ref	ACM TOMS 7 (1981) 126-135

file	toms/566
key	nonlinear equations, least square, unconstrained minimization, optimization
gams	F3,G4f
for	testing unconstrained optimization software
by	J.J. More, B.S. Garbow, and K.E. Hillstrom
ref	ACM TOMS 7 (1981) 136-140

file	toms/567
key	momenta, extended range, Legendre polynomial, overflow, underflow
gams	A3d,C9,C3a2
name	NORMP
for	normalized Legendre polynomials, varying order, fixed argument and degree; extended-range arithmetic
by	D.W. Lozier and J.M. Smith
ref	ACM TOMS 7 (1981) 141-146

file	toms/568
key	file directory system, Unix, ratfor
gams	Z
name	PDS
for	a portable file directory system implemented in Fortran
by	D.R. Hanson
ref	ACM TOPLAS vol. 3, pp. 162-167

file	toms/569
key	ODE, BVP, collocation, mesh selection, error estimates, damped newton
gams	I1b2
name	COLSYS
for	nonlinear multi-point boundary value problems for mixed order systems of ordinary differential equations
alg	spline collocation at Gaussian points using a B-spline basis.
by	U. Ascher, J. Christiansen, and R.D. Russell
ref	ACM TOMS 7 (1981) 223-229

file	toms/570
key	eigenvalue, eigenvector, iteration, real sparse nonsymmetric matrix
gams	D4a7
name	LOPSI
for	approximations to right or left eigenvectors corresponding to the dominant set of eigenvalues of a real symmetric matrix
alg	simultaneous iteration
by	W.J. Stewart and A. Jennings
ref	ACM TOMS 7 (1981) 230-232

file	toms/571
key	direction statistic, Mises or Fisher distribution, continued fraction
gams	C10b,L5a1v
name	BESRAT, VKAPPA, SPHERR, CAPPA3
for	statistics for von Mises's and Fisher's distributions of directions (the ratio of modified Bessel functions of the first kind)
by	G.W. Hill
ref	ACM TOMS 7 (1981) 233-238

file	toms/572
key	Helmholtz equation, capacitance matrix, poisson solver, conjugate gradient
gams	I2b1a1b
name	HELM3D
for	the Dirichlet problem for the Helmholtz equation on general bounded three-dimensional regions
alg	second-order accurate finite differences, capacitance matrix, conjugate gradient
by	D.P. O'Leary and O. Widlund
ref	ACM TOMS 7 (1981) 239-246

file	toms/573
key	optimization, nonlinear least square, regression, quasi-newton, secant
gams	K1b1a1
name	NL2SOL
for	adaptive nonlinear least-squares algorithm
by	J.E. Dennis, D.M. Gay, and R.E. Welsch
ref	ACM TOMS 7 (1981) 367-383

file	toms/574
key	interpolation, osculation, shape, convexity, monotonicity, Bernstein
gams	E1a
name	shape-preserving osculatory quadratic spline
#	The spline is a piecewise quadratic
#	Bernstein polynomial with a continuous first derivative which
#	interpolates given function and first derivative values, and preserves
#	monotonicity and convexity in the data
by	D.F. Mcallister and J.A. Roulier
ref	ACM TOMS 7 (1981) 384-386

file	toms/575
key	nonsymmetric permutations, maximum transversal, maximum assignment
gams	D2e
name	MC21A
for	row permutation for a zero-free diagonal
#	That is, given the pattern of nonzeros of a sparse matrix,
#	this routine attempts to find a permutation of its rows that makes the
#	matrix have no zeros on its diagonal
by	I.S. Duff
ref	ACM TOMS 7 (1981) 387-390

file	toms/576
key	simultaneous linear equation, gauss elimination, pivoting strategy
gams	D2a1,D9a1,D9a4
name	MODGE and REFINE
for	(possibly singular) linear algebraic equations
alg	Gaussian elimination combined with a new pivoting strategy
#	particularly well suited to problems where residuals can be made small
#	by solving for fewer than n of the unknowns
by	I. Barrodale and G.F. Stuart
ref	ACM TOMS 7 (1981) 391-397

file	toms/577
key	elliptic integral, inverse circular or hyperbolic function, r-function
gams	C14
name	RC, RF, RD, RJ
for	symmetric incomplete elliptic integrals of the first, second, and third kinds
by	B.C. Carlson and E.M. Notis
ref	ACM TOMS 7 (1981) 398-403

file	toms/578
key	Gaussian elimination, paged virtual store
gams	D2a1
for	real linear equations in a paged virtual store
name	BLCFAC, BLCSOL
alg	blocks of consecutive columns
by	J.J. Du Croz et al.
ref	ACM TOMS 7 (1981) 537-189

file	toms/579
key	differentiation, taylor series coefficients, analytic function
gams	K4
name	CPSC
for	leading coefficients in a power series expansion of an analytic function
by	B. Fornberg
ref	ACM TOMS 7 (1981) 542-547

file	toms/580
key	matrix factorization, orthogonalization
gams	D7c
name	QRUP
for	QR factorization with row and column and rank-1 updates
alg	Gramm-Schmidt orthogonalization
by	A. Buckley
ref	ACM TOMS 7 (1981) 548-549

file	toms/581
key	singular value decomposition, SVD
gams	D6
name	HYBSVD, MGNSVD, and GRSVD
for	singular value decomposition of a general rectangular matrix
alg	QR and Golub-Reinsch
by	T. F.  Chan
ref	ACM TOMS 8 (1982) pp. 84-88

file	toms/582
key	bandwidth, profile, wavefront, matrix, Gibbs-Poole-Stockmeyer, Gibbs-King
gams	D2e
name	GPSKCA
for	bandwidth or profile reduction of structurally symmetric sparse matrices
by	J.G. Lewis
ref	ACM TOMS 8 (1982) 190-194

file	toms/583
key	variance, conjugate gradient, least square, simultaneous equation, regression
gams	D9a1
name	LSQR
for	overdetermined or underdetermined sparse systems of linear equations, sparse least squares problems, and damped sparse least squares problems
by	C.C. Paige and M.A. Saunders
ref	ACM TOMS 8 (1982) 195-209

file	toms/584
key	quadrature rule
gams	H2b2a1
name	CUBTRI
for	adaptive cubature over a triangle.