dft
FFTW 3.2 Alpha 3
C library that will help you compute the Discrete Fourier Transform more>> C library that will help you compute the Discrete Fourier Transform
FFTW is a C subroutine library for computing the discrete Fourier transform (DFT) in one or more dimensions, of arbitrary input size. FFTW will compute the DFT in both real and complex data (as well as of even/odd data, i.e. the discrete cosine/sine transforms or DCT/DST).
Main features:>
- Speed. (Supports SSE/SSE2/3dNow!/Altivec, since version 3.0.)
- Both one-dimensional and multi-dimensional transforms.
- Arbitrary-size transforms. (Sizes with small prime factors are best, but FFTW uses O(N log N) algorithms even for prime sizes.)
- Fast transforms of purely real input or output data.
- Transforms of real even/odd data: the discrete cosine transform (DCT) and the discrete sine transform (DST), types I-IV. (Version 3.0 or later.)
- Efficient handling of multiple, strided transforms. (This lets you do things like transform multiple arrays at once, transform one dimension of a multi-dimensional array, or transform one field of a multi-component array.)
- Parallel transforms: parallelized code for platforms with Cilk or for SMP machines with some flavor of threads (e.g. POSIX). An MPI version for distributed-memory transforms is also available, currently only as part of FFTW 2.1.5.
- Portable to any platform with a C compiler. Documentation in HTML and other formats.
- Both C and Fortran interfaces.
Enhancements:
- Performance improvements for sizes with factors of 5 and 10.
- Documented FFTW_WISDOM_ONLY flag, at the suggestion of Mario Emmenlauer and Phil Dumont.
- Port Cell code to SDK2.1 (libspe2), as opposed to the old libspe1 code.
- Performance improvements in Cell code for N < 32k, thanks to Jan Wagner for the suggestions.
- Cycle counter for Sun x86_64 compiler, and compilation fix in cycle counter for AIX/xlc (thanks to Jeff Haferman for the bug report).
- Fixed incorrect type prefix in MPI code that prevented wisdom routines from working in single precision (thanks to Eric A. Borisch for the report).
- Added make check for MPI code (which still fails in a couple corner cases, but should be much better than in alpha2).
- Many other small fixes.
FFTW is a C subroutine library for computing the discrete Fourier transform (DFT) in one or more dimensions, of arbitrary input size. FFTW will compute the DFT in both real and complex data (as wellLicense:GPL
Abinit 4.4.3
Abinit - Find the total energy, charge density and electronic structure of systems made of electrons and nuclei more>>
ABINIT also includes options to optimize the geometry according to the DFT forces and stresses, or to perform molecular dynamics simulations using these forces, or to generate dynamical matrices, Born effective charges, and dielectric tensors.
Excited states can be computed within the Time-Dependent Density Functional Theory (for molecules), or within Many-Body Perturbation Theory (the GW approximation). In addition to the main ABINIT code, different utility programs are provided.
JTransforms 2.3
Java-based FFT library more>> Java-based FFT library
JTransforms is a free and open source, multithreaded FFT library written in pure Java.
Currently, four types of transforms are available: Discrete Fourier Transform (DFT), Discrete Cosine Transform (DCT), Discrete Sine Transform (DST) and Discrete Hartley Transform (DHT).
NOTE: JTransforms is licensed and distributed under the terms of the GNU General Public License (GPL), GNU Library or Lesser General Public License (LGPL) and Mozilla Public License 1.1 (MPL 1.1).
Main features:
- The fastest implementation of DFT, DCT, DST and DHT in pure Java (see benchmark).
- 1, 2 and 3 dimensional transforms.
- Arbitrary size of the data.
- Single and double precision.
- One-dimensional and multi-dimensional variants of 2D and 3D transforms.
- Automatic multithreading - threads are used automatically if #CPUs > 1.
- Optimized FFTs for real input data (40% faster than complex).
System requirements:
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Version restrictions:
- 1D transforms for not power-of-two sizes are sequential (when the mixed-radix is used).
- 1D transforms for power-of-two sizes can use only 2 or 4 threads.
- The number of threads must be a power-of-two number.
- Only in-place transforms are available.
- Only DCT-II and DCT-III are available.
- Only DST-II and DST-III are available.
- Only real DHT is available.
Enhancements
- Performance improvements for 3D FFT (realForwardFull() and realInverseFull() for not power-of-two sizes).
- Cosmetic changes.
MacSpartan Pro 1.0.4
MacSpartan Pro brings a ultra- configurable and well-writed math and science program. more>>
MacSpartan Pro 1.0.4 brings a ultra- configurable and well-writed math and science program. MacSpartan Pro will have all the same functionality as PC Spartan Pro, including DFT, spreadsheets, cut and paste functions in the builder, MP2, MNDO, MNDO/d, semi-empirical, MMFF mechanics, conformational searching, list processing, and reaction animation.
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