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DFTB+ general package for performing fast atomistic simulations
Home Page: http://www.dftbplus.org
License: Other
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Populations: diagonalization error
If molecular orbital populations are calculated, dynamics fails with a diagonalization error:
Failure in diagonalisation routine ZHEEVR, unable to complete Cholesky factorization
Conditions when the issue is observed:
SpinPolarisation = Colinear{
UnpairedElectrons = 2.0
}
Analysis = {
ElectronDynamics = {
steps = 1344000
TimeStep = 0.025
Populations = Yes
Perturbation = Laser {}
EnvelopeShape = Sin2 {}
IonDynamics = Yes
InitialTemperature [k] = 60.0
FieldStrength [v/a] = 0.1
EulerFrequency = 200
}
}
Add pump-probe scripts and tests
Add scripts to perform the pump-probe calculation protocol to the repo and regression tests for it.
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