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MQDS
0.0.1
Molecular Quantum Dynamics and Spectroscopy
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Modules | |
module | imaginary_time |
This module containes subroutines and functions necessary for imaginary time path integral calculations. | |
Functions/Subroutines | |
subroutine | imaginary_time::get_covariance_matrix (covariance_matrix, beta) |
This subroutine calculated the cavariance matrix for imaginary time path integral simulation for equilibrium reduced density matrix calculations. It is the imaginary time version of the force autocorrelation function of the harmonic bath. Each state has its own bath. More... | |