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235. INVSQR: Inverse Square Root Matrix
by German Schumacher H., Escuela de Química y Farmacia y Bioquímica, Universidad de ConcepciO(o,½)n, ConcepciO(o,½)n, Chile, and Ary Espinosa M., Instituto Central de Química, Universidad de ConcepciO(o,½)n, ConcepciO(o,½)n, Chile Subroutine computes an inverse square root matrix starting from a real symmetric positive definite one, by a direct method not using series expansion. The matrix may then be used to make a LO(o,¼)wdin's orthogonalization FORTRAN IV Lines of Code: 338 Recommended Citation: G. Schumacher H. and A. Espinosa M., QCPE 11, 235 (1973). |