Search Results for "open-shell" - Page 4
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Showing 527 open source projects for "open-shell"
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CvMob is an Open Source tool to automatic visual analysis of human movement. The software calculates the optical flow to generate data about trajectory, velocity and acceleration using low-quality videos. For more informations, please visit our website: http://www.cvmob.ufba.br/
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fairy
flexible analysis of irradiation yields in nucelar spectroscopy
This program is for easy, fast and intuitive visualization and analysis of nuclear spectroscopic data. The program's functionality can be extended with plugins. -
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Political economy library
Political economy simulation toolkit
Political economy library is a set of classes and accompanied tools for simulation of economy based on employment by companies, production of goods and consumption - EPC model. Actually it includes market-based model for research of the effects of Tobin tax. The library is based on Zarja library. -
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OpenGamma is a tool for gamma-ray spectrometry. It performs spectra analysis, including peak search, radionuclide identification and radioactivity determination in samples, allowing full user-defined customization and parameters setting.
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Grin is a set of tools for solving 2D elliptic equations using boundary elements (Green's functions)
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MSU's Sparse Fourier Repository
The Home of DMSFT, AAFFT, GFFT, and MSFFT.
A collection of sparse Fourier transform codes developed by faculty at MSU. Currently codes for four different prototype sparse FFTs are here: 1.) DMSFT, implemented by Ruochuan Zhang. This is a fast, stable, noise robust, and *fully discrete* improvement on the ideas in GFFT below. It is THE BEST sparse FFT around!!! If you're looking for AAFFT, try this out first. 2.) AAFFT, implemented by Mark Iwen in 2008. This code is easy to use, and documented well, but not implemented... -
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GQGMC
Driver for GQ LLC GMC-300 Geiger Counter
GQGMC is a user level driver for interfacing a Linux host to GQ Electronic's GMC-300 geiger-muller counter. Written in C++, the driver provides an interface method for each of the capabilities of the GMC-300. A sample command line text only program and sample Qt based GUI program are provided. -
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UnityConverter
Simple software to convert many kinds of unity.
Unity Converter is the software, which have really good tools to convert many kinds of unity, it helps people whose works with physics too much, and also people who are engineer. -
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RAtom
solves nonlinear Kohn-Sham equation for the neutral atom.
RAtom solves nonlinear Kohn-Sham equation for the neutral atom. The adaptive algorithm based on finite element method (FEM) is implemented. Discretization of the differential eigenvalue problem is done by finite element method with Lobatto polynomials as a basis functions. High order Gauss quadratures are applied in order to obtain the total energy of atom with absolut accuracy of 1E-6 hartree. Disctretization leads to generalized eigenvalue problem, which is solved by procedures from... -
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The Virtual Geometry Model (VGM) provides abstract interfaces to geometry objects and functions for conversion between supported geometry formats (Geant4, Root, GDML, AGDD).
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RSchr-5
Solves one-electron Schrödinger equation, with SLEPc and PETSc
RSchr-5 calculates the smallest eigenvalues of the one-electron Schrödinger equation. The solved problem is defined on the finite domain, which is a box. The problem is solved with the zero Dirichlet boundary conditions. The implemented algorithm uses Finite Element Method with B-splines as basis functions. Disctretization leads to generalized eigenvalue problem. Program RSchr-5 solves the generalized eigenvalue problem by algorithms implemented in SLEPc amd PETSc libraries. It uses... -
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Cambridge Rocketry Simulator
Simulate high power rocket flights with splash down plots
...Running in Monte Carlo mode allows generates multiple possible flight paths and splash down plots, indicating the probability of landing in an area. Peer-reviewed publication in the Journal of Open Research Software (JORS) http://doi.org/10.5334/jors.137 "Cambridge Rocketry Simulator – A Stochastic Six-Degrees-of-Freedom Rocket Flight Simulator" -
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Advanced Simulation Library
Free multiphysics simulation software package
Advanced Simulation Library (ASL) is a free and open source multiphysics simulation software package. Its computational engine is based, among others, on the Lattice Boltzmann Methods (http://en.wikipedia.org/wiki/Lattice_Boltzmann_methods) and is written in OpenCL (http://en.wikipedia.org/wiki/OpenCL) which enable extraordinarily efficient deployment (http://asl.org.il/benchmarks) on a variety of massively parallel architectures, ranging from inexpensive FPGAs, DSPs and GPUs up to heterogeneous clusters and supercomputers. ... -
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QNANWidgets is a collection of science/engineering oriented Qt Widgets to help in creating sci/eng. applications and include a chart and plot widget. The widgets are easy to use and can be customized in Qt Designer directly.
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orthos
Simulation of EPR spectra of nitroxide biradicals
The program Orthos is developed to performed simulation (including nonlinear least-squares fitting) of EPR spectra of nitroxide biradicals. The program capabilities include simulation of rigid-limit and slow-motional spectra, of both isotropic and aligned samples. The spectra of multiple paramagnetic species, both bi- and monoradicals can be modeled. NB: Please note that now (as of Nov 2016) the distribution is being updated so that to improve reliability, OS-universality, and the quality... -
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QCS is a quantum computer simulation written by Philipp Jungmann, Torsten Mandel and Maximilian Plenert as a software project under Dr. Michael Winckler (IWR) and Dr. Jian-Wei Pan (PI), University of Heidelberg.
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Laxor is a C++ template library for componentwise tensor algebra, which uses the "Einstein" index notation in expressions and produces efficient binary code.
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Quantum Wells, Wires and Dots
A set of tools for simulating semiconductor nanostructures.
This software accompanies the textbook "Quantum Wells, Wires and Dots" (4th Edition), Paul Harrison and Alex Valavanis, Wiley, Chichester (2015). It is adapted (by the same authors) from code that was originally supplied on a CD with the first edition of the book [1] and is now made available under the GPL3 license. In brief, we encourage everyone to use the software in your studies and research, to study and modify the source-code and to share it widely. However, you are not permitted to... -
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vecds - Visual Editor of Crystal Defects - A QT and OSG application for visualization of atom-embedded grids.
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pyxaid
PYthon eXtension for Ab Initio Dynamics
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WavePacket
Dynamics of quantum systems, controlled by external fields
WavePacket is a toolkit for numerical simulation of distinguishable particles. It can solve single or coupled time-independent or time-dependent (linear) Schrödinger and Liouville-von Neumann-equations, as well as classical or quantum-classical Liouville equations. External electric fields can be added within the semiclassical dipole approximation, thus WavePacket can be used to simulate modern experiments involving ultrashort light pulses in photo-induced physics or chemistry, including... -
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tranci
Calculate electronic properties of transition metal atoms
Computational package to study transition metal atoms in surfaces, focusing on the effects of crystal field, spin orbit coupling and electronic interactions. Inputs are written in an user friendly interface, and creates a pdf and graphics with the results. -
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LOOS
Analyze molecular simulation data
LOOS is a light-weight object oriented software library for creating new tools for analyzing molecular simulation data, written in C++. The main design goal is to allow casual programmers to easily implement new analysis methods. THIS PAGE IS NO LONGER UPDATED. Please see https://github.com/GrossfieldLab/loos for all recent developments -
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GMES
GMES is a free Python package for FDTD electromagnetic simulations.
GMES is a free finite-difference time-domain (FDTD) simulation Python package developed at GIST to model photonic devices. Its features include simulation in 1D, 2D, and 3D Cartesian coordinates, distributed memory parallelism on any system supporting the MPI standard, portable to any Unix-like system, variuos dispersive ε(ω) models, CPML absorbing boundaries and/or Bloch-periodic boundary conditions, and arbitrary material and source distributions. GMES officially stands for GIST...
