MAX_ITER |
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| MAX_ITER 10
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| Maximal number of iterations for the self consistent propagator loop.
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| This optional keyword expects an integer. Default value: 10
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EPS_ITER |
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| EPS_ITER 1.0E-5
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| Convergence criterium for the self consistent propagator loop.
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| This optional keyword expects a real. Default value: 9.9999999999999995E-07
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ASPC_ORDER |
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| ASPC_ORDER 4
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| Speciefies how many steps will be used for extrapolation. One will be always used which is means X(t+dt)=X(t)
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| This optional keyword expects an integer. Default value: 4
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MAT_EXP |
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| MAT_EXP TAYLOR
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| Which method should be used to calculate the exponential in the propagator. For Ehrenfest MD only the Taylor method works, for real time propagation diagonalization works as well.
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| This optional keyword expects a keyword. Default value: TAYLOR
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| valid keywords: TAYLOR : exponential is evaluated using scaling and squaring in combination with a taylor expansion of the exponential.
DIAG : uses the eignvalues an eigenvectors to calculate the exponential.
PADE : uses scaling and squaring together with the pade approximation
ARNOLDI : uses arnoldi subspace algorithm to compute exp(H)*MO directly, can't be used in combination with Crank Nicholson
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EXP_ACCURACY |
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| EXP_ACCURACY 1.0E-6
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| Accuracy for the taylor and pade approximation. This is only an upper bound bound since the norm used for the guess is an upper bound for the needed one.
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| This optional keyword expects a real. Default value: 1.0000000000000001E-09
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PROPAGATOR |
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| PROPAGATOR ETRS
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| Which propagator should be used for the orbitals
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| This optional keyword expects a keyword. Default value: ETRS
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| valid keywords: ETRS : enforced time reversible symmetry
CN : Crank Nicholson propagator
EM : Exponential midpoint propagator
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INITIAL_WFN |
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| INITIAL_WFN SCF_WFN
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| Controls the initial WFN used for propagation.
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| This optional keyword expects a keyword. Default value: SCF_WFN
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| valid keywords: SCF_WFN : An SCF run is performed to get the initial state.
RESTART_WFN : A wavefunction from a previous scf is propageted. Especially useful, if electronic constraints or restraints are used in the previous calculation, since these do not work in the rtp scheme.
RT_RESTART : use the wavefunction of a real time propagation/ehrenfest run
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