Added simultaneous propagation of multiple initial wavefunctions. Refactored spherical_tdse.f90, which got too large. #4
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added 3 commits
January 29, 2024 14:13
I've implemented ensemble TDSE, where several initial states of the same Hamiltonian are propagated under the influence of the same external field. All usual properties (PES, analysis, dipoles) are available for all ensemble members. Additionally, matrix elements of the overlap, Hamiltionian, and dipole (length, velocity, and acceleration) between the ensemble wavefunctions can be evaluated as a function of time. I've further refactored spherical_tdse.f90, which has grown a little too large for its own good. It is now split into spherical_tdse.f90, spherical_tdse_data.f90, spherical_tdse_field.f90, spherical_tdse_initialwf.f90, spherical_tdse_io.f90, and spherical_tdse_propagate.f90.
… vanilla config from completing
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