Search Results for "open-shell" - Page 9
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Showing 1001 open source projects for "open-shell"
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Heat transfer in a bar and sphere
Heat transfer in a bar and sphere using finite differences.
Simulation of the heat transfer in a bar and a sphere (1D) using finite differences in Matlab. Authors: -Jheyson A. Mogollon R. - jheyson260@gmail.com -Luca Meinardo - lucameinardo@gmail.com -Angie Xiomara González - angiegduque@gmail.com Current Version: 2.0 Date: 30/05/2017 -
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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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Aire
Astrophysical Integrated Research Environment
AIRE (Astrophysical Integrated Research Environment) is a set of computing facilities initiated by Tsinghua Center for Astrophysics , which aims to aid astrophysicists collect, store and analyze data. -
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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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Advanced Numerical Instruments 3D
Advanced numerical instruments: adaptive meshing, FE methods, solvers
Ani3D provides portable libraries for each step in the numerical solution of systems of PDEs with variable tensorial coefficients: (1) unstructured adaptive mesh generation, (2) metric-based mesh adaptation, (3) finite element discretization and interpolation, (4) algebraic solvers. -
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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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J-ICE stands for Jmol interface for crystallographic and electronic properties. Is an extension of the powerful, platform independent molecular visualizer Jmol, towards crystallographic and electronic properties. More info will be given soon.
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Coffee-Physics
A simple, lightweight physics engine written in CoffeeScript
Coffee-Physics is a minimalist physics engine written in CoffeeScript that favors approachable, creative-coding workflows over heavyweight simulation frameworks. It models motion with a particle system and uses simple constraints and behaviors—such as gravity, attraction/repulsion, drag, and springs—to create believable movement with very little code. The design is intentionally composable: you attach behaviors to particles or groups and let the update loop integrate positions, producing... -
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ChiantiPy is a Python package for the CHIANTI atomic database for astrophysical spectroscopy. It provides access to the database and the ability to calculate various physical quantities for the interpretation of astrophysical spectra.
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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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Grid-based Coupled Electron and Electromagnetic field Dynamics (GCEED) is an open-source software package for massively parallel first-principles calculations of electron dynamics in real time and real space. The program codes are written in the Fortran 90/95 language with MPI and OpenMP. Time dependent density functional theory (TD-DFT) calculations can be performed on 100,000 CPU cores of K Computer with high parallel efficiency.
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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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Calculation of radiation view factors by adaptive integration. A cross-platform port of the public-domain code by George Walton.
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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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Spglib is a C-library written for finding crystal symmetry. Symmetry operation, space group, etc, can be obtained using this symmetry finder. It is easy to include this library to your code. For more information, See, http://spglib.sourceforge.net/
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pyLuminous
python modules for modelling some optical systems.
This project is a collection of python modules for modelling various optical systems. It presently consists of pyFresnel and pyQW. pyFresnel models optical properties of dielectric layers and includes a thin film model (unlike the many other codes out there this can also handle uniaxial layers as long as the optical axis is aligned with the stack growth direction). pyQW models very simple (n-doped) quantum well structures and their intersubband transitions. -
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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...
