CluE

This is a MATLAB program that simulates spin dynamics for large spin systems using cluster-based truncated expansions methods in Hilbert space, such as CCE (cluster correlation expansion). The main function is CluE.m. Spin system geometries are read in from PDB files.

Name		Name	Last commit message	Last commit date
Latest commit History 202 Commits
Documentation		Documentation
functionTests		functionTests
grids		grids
private		private
spinach_comparisons		spinach_comparisons
unitTests		unitTests
.gitignore		.gitignore
CluE.m		CluE.m
CluE_core.m		CluE_core.m
LICENSE		LICENSE
README.md		README.md
alignCoordinates.m		alignCoordinates.m
analyze_methyls.m		analyze_methyls.m
assembleHamiltonian.m		assembleHamiltonian.m
assembleHamiltonian_gpu.m		assembleHamiltonian_gpu.m
assembleMeanFieldHamiltonian.m		assembleMeanFieldHamiltonian.m
assembleMeanFieldHamiltonian_gpu.m		assembleMeanFieldHamiltonian_gpu.m
assembleMixedSpinOperator.m		assembleMixedSpinOperator.m
averageSignals.m		averageSignals.m
calculateSignal.m		calculateSignal.m
calculateSignal_forHDCCE.m		calculateSignal_forHDCCE.m
calculateSignal_gpu.m		calculateSignal_gpu.m
calculate_signal.m		calculate_signal.m
calculate_signal_ckpt.m		calculate_signal_ckpt.m
calculate_signal_cluster_groups.m		calculate_signal_cluster_groups.m
calculate_signal_default.m		calculate_signal_default.m
centralSpinSystem.m		centralSpinSystem.m
commutator.m		commutator.m
converge_parameters.m		converge_parameters.m
doClusterCorrelationExpansion.m		doClusterCorrelationExpansion.m
doClusterCorrelationExpansion_forHDCCE.m		doClusterCorrelationExpansion_forHDCCE.m
doClusterCorrelationExpansion_gpu.m		doClusterCorrelationExpansion_gpu.m
doGeneralClusterExpansion_gpu.m		doGeneralClusterExpansion_gpu.m
doHydrogenIsotopologueCCE.m		doHydrogenIsotopologueCCE.m
doLCE.m		doLCE.m
doOffsetClusterCorrelationExpansion_forHDCCE.m		doOffsetClusterCorrelationExpansion_forHDCCE.m
doOffsetClusterCorrelationExpansion_gpu.m		doOffsetClusterCorrelationExpansion_gpu.m
doRestrictedCCE.m		doRestrictedCCE.m
doRestrictedCE.m		doRestrictedCE.m
findClusters.m		findClusters.m
findClusters_treeSearch.m		findClusters_treeSearch.m
findSubclusters.m		findSubclusters.m
findSubclusters_forHDCCE.m		findSubclusters_forHDCCE.m
findSubclusters_gpu.m		findSubclusters_gpu.m
findSuperClusterUnion.m		findSuperClusterUnion.m
findSuperClusters.m		findSuperClusters.m
generateRandomConcentrationEnsemble.m		generateRandomConcentrationEnsemble.m
generateRotationMatrices.m		generateRotationMatrices.m
generateSpinOperators.m		generateSpinOperators.m
generateXiXjSpinOperators.m		generateXiXjSpinOperators.m
getAdjacencyMatrix.m		getAdjacencyMatrix.m
getAntiAdjacencyMatrix.m		getAntiAdjacencyMatrix.m
getClusterContributions.m		getClusterContributions.m
getClusterError.m		getClusterError.m
getClusterGeoStats.m		getClusterGeoStats.m
getClusterHStats.m		getClusterHStats.m
getClusters.m		getClusters.m
getErrorMetric.m		getErrorMetric.m
getInterlacedTensors.m		getInterlacedTensors.m
getMeanFieldCoefficients.m		getMeanFieldCoefficients.m
getMeanMagneticFieldTensors.m		getMeanMagneticFieldTensors.m
getMethylProjections.m		getMethylProjections.m
getNextCluster.m		getNextCluster.m
getNuclearSpinContributions.m		getNuclearSpinContributions.m
getOpNames.m		getOpNames.m
getOpNames_forGPU.m		getOpNames_forGPU.m
getOrientationGrid.m		getOrientationGrid.m
getPairwiseStatistics.m		getPairwiseStatistics.m
getRadialDistributionFunction.m		getRadialDistributionFunction.m
getSpinContributions.m		getSpinContributions.m
getVanDerWaalsRadius.m		getVanDerWaalsRadius.m
get_tensors.m		get_tensors.m
isSubcluster.m		isSubcluster.m
isotopeMonteCarlo.m		isotopeMonteCarlo.m
lebedev_grid.m		lebedev_grid.m
lock_bAmax.m		lock_bAmax.m
make_ndx.m		make_ndx.m
methyl_calculateSignal.m		methyl_calculateSignal.m
minimumInputExample.m		minimumInputExample.m
newHydronIsotopologue.m		newHydronIsotopologue.m
pairwisetensors.m		pairwisetensors.m
pairwisetensors_gpu.m		pairwisetensors_gpu.m
parseNuclei.m		parseNuclei.m
parsePDB.m		parsePDB.m
parsePDBfile.m		parsePDBfile.m
removeOverlap.m		removeOverlap.m
resume_isotopeMonteCarlo.m		resume_isotopeMonteCarlo.m
rotatePDB.m		rotatePDB.m
rotateX.m		rotateX.m
rotateY.m		rotateY.m
rotateZ.m		rotateZ.m
rotateZYZ.m		rotateZYZ.m
rotate_theta_phi.m		rotate_theta_phi.m
save_clusters.m		save_clusters.m
save_tensors.m		save_tensors.m
setDefaults.m		setDefaults.m
setHyperfineTensor.m		setHyperfineTensor.m
setRandomZeemanState.m		setRandomZeemanState.m
setUpSystem.m		setUpSystem.m
stretchedExp.m		stretchedExp.m

License

StollLab/CluE

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