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MQDS
0.0.1
Molecular Quantum Dynamics and Spectroscopy
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Modules | |
module | windows |
Module that contains the subroutines and functions to perform SQC windowing calculations. | |
Functions/Subroutines | |
subroutine | windows::initialize_windows |
Allocate the windowing arrays and set initial tolls (for normalizing the density matrix) to 0. More... | |
subroutine | windows::finalize_windows |
Deallocate the windowing arrays. More... | |
subroutine | windows::sample_sqc_map (x_init, p_init) |
Sample the initial distribution of mapping variables for truncated wigner approximation in action-angle variables with broadened windows. More... | |
complex(dp) function, dimension(nstate, nstate) | windows::sqc_redmat (x, p, itime) |
Calculate the reduced density matrix using SQC. More... | |
subroutine | windows::normalize_sqc_redmat (redmat) |
Normalize the reduced density matrix using toll/od_toll from sqc_redmat. More... | |