Energy Band

Directory: chemical calculation
Plat: matlab
Size: 2704KB
Downloads: 1
Upload time: 2020-05-24 11:25:48
Uploader: ShannonTsau
Description:   The energy levels and occupation numbers of the clusters can be calculated directly in the real space, and the distribution and position of the atoms in the space can be set arbitrarily

File list:
Energy Band\addElementToRSDFT.m, 6954 , 2018-10-25
Energy Band\compileMexFiles.m, 4827 , 2018-10-25
Energy Band\DiagonalizationFiles\BTimesv1MinusbetTimesv0.c, 2582 , 2018-10-25
Energy Band\DiagonalizationFiles\Ceperly_Alder.c, 1961 , 2018-10-25
Energy Band\DiagonalizationFiles\chebyshevfilterDegree1.c, 1488 , 2018-10-25
Energy Band\DiagonalizationFiles\chebyshevfilterDegreeN.c, 1323 , 2018-10-25
Energy Band\DiagonalizationFiles\chefsi1.m, 1866 , 2018-10-25
Energy Band\DiagonalizationFiles\chsubsp.m, 2293 , 2018-10-25
Energy Band\DiagonalizationFiles\ch_filter.m, 2487 , 2018-10-25
Energy Band\DiagonalizationFiles\exc_nspn.m, 2793 , 2018-10-25
Energy Band\DiagonalizationFiles\FermiDirac.m, 332 , 2018-10-25
Energy Band\DiagonalizationFiles\first_filt.m, 2634 , 2018-10-25
Energy Band\DiagonalizationFiles\lanczos.m, 6473 , 2018-10-25
Energy Band\DiagonalizationFiles\lanczosForChefsi1.m, 2735 , 2018-10-25
Energy Band\DiagonalizationFiles\lanczosForChsubsp.m, 5738 , 2018-10-25
Energy Band\DiagonalizationFiles\lancz_uppbnd.m, 2154 , 2018-10-25
Energy Band\DiagonalizationFiles\lanWhileLoop.c, 11354 , 2018-10-25
Energy Band\DiagonalizationFiles\lanWhileLoopForChsubsp.c, 8458 , 2018-10-25
Energy Band\DiagonalizationFiles\matrixAndVectorOps.c, 3477 , 2018-10-25
Energy Band\DiagonalizationFiles\occupations.m, 858 , 2018-10-25
Energy Band\DiagonalizationFiles\pcg.m, 1231 , 2018-10-25
Energy Band\DiagonalizationFiles\pcgMexFile.c, 6151 , 2018-10-25
Energy Band\DiagonalizationFiles\precLU.m, 234 , 2018-10-25
Energy Band\DiagonalizationFiles\Rayleighritz.c, 1634 , 2018-10-25
Energy Band\DiagonalizationFiles\setColumnInMatrixToVector.c, 591 , 2018-10-25
Energy Band\DiagonalizationFiles\vMinusalpTimesv1.c, 1374 , 2018-10-25
Energy Band\elementExists.m, 311 , 2018-10-25
Energy Band\elements_new.csv, 599 , 2018-10-25
Energy Band\GUIFiles\AdvancedSettings.fig, 5594 , 2018-10-25
Energy Band\GUIFiles\AdvancedSettings.m, 9025 , 2018-10-25
Energy Band\GUIFiles\AtomsInMoleculeToAtomsConverter.m, 1277 , 2018-10-25
Energy Band\GUIFiles\ChargeVisualization.fig, 3921 , 2018-10-25
Energy Band\GUIFiles\ChargeVisualization.m, 6832 , 2018-10-25
Energy Band\GUIFiles\convertStructToString.asv, 380 , 2018-10-25
Energy Band\GUIFiles\convertStructToString.m, 622 , 2018-10-25
Energy Band\GUIFiles\GetElementData.asv, 778 , 2018-10-25
Energy Band\GUIFiles\getElementData.m, 1113 , 2018-10-25
Energy Band\GUIFiles\getNumberOfValenceElectrons.m, 820 , 2018-10-25
Energy Band\GUIFiles\HelpGUI.fig, 2671 , 2018-10-25
Energy Band\GUIFiles\HelpGUI.m, 3386 , 2018-10-25
Energy Band\GUIFiles\loadHelpText.m, 644 , 2018-10-25
Energy Band\GUIFiles\MoleculeCreationGUI.fig, 44085 , 2018-10-25
Energy Band\GUIFiles\MoleculeCreationGUI.m, 22665 , 2018-10-25
Energy Band\GUIFiles\OptimizationSettings.fig, 2890 , 2018-10-25
Energy Band\GUIFiles\OptimizationSettings.m, 3654 , 2018-10-25
Energy Band\GUIFiles\ProgressGUI.fig, 3087 , 2018-10-25
Energy Band\GUIFiles\ProgressGUI.m, 3834 , 2018-10-25
Energy Band\GUIFiles\UpdateGUIObjects.asv, 764 , 2018-10-25
Energy Band\GUIFiles\UpdateGUIObjects.m, 1196 , 2018-10-25
Energy Band\GUIFiles\updatePercentageComplete.m, 215 , 2018-10-25
Energy Band\HelpFiles\AdvancedSettings.txt, 1110 , 2018-10-25
Energy Band\HelpFiles\ChargeDensityVisualization.txt, 563 , 2018-10-25
Energy Band\HelpFiles\MoleculeCreation.txt, 1055 , 2018-10-25
Energy Band\HelpFiles\OptimizationSettings.txt, 2321 , 2018-10-25
Energy Band\HelpFiles\ProgressWindow.txt, 668 , 2018-10-25
Energy Band\IonicPotentialFindingFiles\.DS_Store, 6148 , 2018-10-25
Energy Band\IonicPotentialFindingFiles\nelectrons.m, 453 , 2018-10-25
Energy Band\IonicPotentialFindingFiles\optimalSize.m, 965 , 2018-10-25
Energy Band\IonicPotentialFindingFiles\preProcess.m, 512 , 2018-10-25
Energy Band\IonicPotentialFindingFiles\pseudoDiag.asv, 7207 , 2018-10-25
Energy Band\IonicPotentialFindingFiles\pseudoDiag.m, 6209 , 2018-10-25
Energy Band\IonicPotentialFindingFiles\pseudoNL.asv, 8265 , 2018-10-25
Energy Band\IonicPotentialFindingFiles\pseudoNL.m, 7840 , 2018-10-25
Energy Band\IonicPotentialFindingFiles\PsuedoDiagLoops.c, 5326 , 2018-10-25
Energy Band\IonicPotentialFindingFiles\splineData.m, 3051 , 2018-10-25
Energy Band\IonicPotentialFindingFiles\splineData.mat, 640440 , 2018-10-25
Energy Band\LaplacianMatrixFiles\fd3d.m, 4533 , 2018-10-25
Energy Band\LaplacianMatrixFiles\nuclear.m, 1357 , 2018-10-25
Energy Band\logError.m, 2166 , 2018-10-25
Energy Band\main.m, 18763 , 2019-04-21
Energy Band\MexFiles\findFirstColumnWithNonZeroElement.c, 808 , 2018-10-25
Energy Band\MexFiles\getIrAndJcAndData.c, 1292 , 2018-10-25
Energy Band\MexFiles\malloc.c, 703 , 2018-10-25
Energy Band\MexFiles\sparseMatrixVectorMultiply.c, 4738 , 2018-10-25
Energy Band\MexFiles\TestMexFiles.m, 1467 , 2018-10-25
Energy Band\MexFiles\threadedSparseMatrixVectorMultiply.c, 7164 , 2018-10-25
Energy Band\MIXER\includemix.m, 1979 , 2018-10-25
Energy Band\MIXER\mixer.m, 327 , 2018-10-25
Energy Band\MIXER\msecant1.m, 3890 , 2018-10-25
Energy Band\MIXER\msecant2.m, 3743 , 2018-10-25
Energy Band\MIXER\msecant3.m, 5567 , 2018-10-25
Energy Band\MIXER\qinv.m, 1534 , 2018-10-25
Energy Band\MIXER\qinv2.m, 167 , 2018-10-25
Energy Band\MIXER\README, 1965 , 2018-10-25
Energy Band\MIXER\simplemix.m, 481 , 2018-10-25
Energy Band\plot_stemp.m, 89 , 2018-10-25
Energy Band\Power.m, 565 , 2018-10-25
Energy Band\read_rho.m, 752 , 2018-10-25
Energy Band\rho_plot.m, 601 , 2018-10-25
Energy Band\rho_plot_contour.m, 743 , 2018-10-25
Energy Band\RSDFT.m, 1211 , 2018-10-25
Energy Band\rsdft.out, 7810 , 2019-04-21
Energy Band\RSDFTsettings.m, 3800 , 2018-10-25
Energy Band\RunRSDFT.m, 24209 , 2019-04-21
Energy Band\SavedMolecules\benzene.mat, 353 , 2018-10-25
Energy Band\SavedMolecules\benzonitrile.mat, 406 , 2018-10-25
Energy Band\SavedMolecules\CO.mat, 266 , 2018-10-25
Energy Band\SavedMolecules\CO2.mat, 275 , 2018-10-25
Energy Band\SavedMolecules\C_60.mat, 1747 , 2018-10-25
Energy Band\SavedMolecules\H2O.mat, 267 , 2018-10-25

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