Languages
- 3621
- MOLPRO
- Ab-initio Fortran 90 programs for molecular electronic structure calculations, designed and maintained by H.-J. Werner and P. J. Knowles.
- 3623
- Quantum Mechanics in Chemistry
- Fortran code and documentation from the textbook by Jack Simons and Jeff Nichols.
- 3625
- WIEN 2k
- Fortran 90 code to perform electronic structure calculations of solids using density functional theory (DFT). It is based on the full-potential (linearized) augmented plane-wave ((L)APW) + local orbitals (lo) method, among the most accurate schemes for band structure calculations. [Commercial]
- 3627
- Pipelined phase-rotation FFT
- By David O'Halloran. The Welchel phase-rotation FFT is a new form of the fast Fourier transform (FFT) that replaces data movement at runtime with equivalent multiplications by precomputed constants. The result is an FFT that is easy to pipeline.
- 3628
- Fortran 2003 Interface to OpenGL
- By Anthony Stone and Aleksandar Donev. Also provides an interface to the GLU and GLUT toolkits.
- 3629
- MPLOT
- Package of MATLAB-style-callable routines for plain graphics by Valery E.Grikurov, Professor of Mathematics and Mathematical Physics. RGB color scheme is used (TrueColor mode supported).
- 3631
- FMLIB Multiple precision package
- David Smith's package for multi-precision arithmetic. Unlike most other packages, the components of these large numbers are stored as REALs. This is usually much more efficient than storing them as integers. This is TOMS algorithm 786.
- 3633
- Multiple precision arithmetic
- This is Richard Brent's classic MP package, which was published as TOMS algorithm 524. Contains some features such as the Bernoulli numbers, which are not available in either Smith or Bailey's packages. Dates from 1981.
- 3634
- Expokit
- Software package for computing small dense and large sparse matrix exponentials in Fortran and Matlab. Usable in C/C++.
- 3635
- Fast Hankel and Toeplitz solvers
- In Fortran 90, by the MaSe (Matrices Having Structure) Team of the University of Leuven.
- 3636
- LAPACK
- Fortran 77 routines for solving systems of simultaneous linear equations, least-squares solutions of linear systems of equations, eigenvalue problems, and singular value problems.
- 3638
- LGSOLV
- Modification of known Gauss method for pivot element elimination that uses internal rows-transposition-vector and works with matrix strictly "col-by-col". The algorithm factorizes the source matrix so that created factor-matrix may be used several times for quick solution of linear systems with many right hand sides.
- 3639
- LINPACK
- A collection of Fortran subroutines that analyze and solve linear equations and linear least-squares problems. The package solves linear systems whose matrices are general, banded, symmetric indefinite, symmetric positive definite, triangular, and tridiagonal square. In addition, the package computes the QR and singular value decompositions of rectangular matrices and applies them to least-squares problems.