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PySpec

PySpec is a python based code for simulating linear and multi-dimensional spectroscopy for a given Diabatic Hamiltonian. The dynamics for the quantum subsystem under a given bath is done currently being done by focused-PLDM.

Features

  • Simple PLDM population and operator dynamics (serial and parallel)
  • Linear Absorption (serial and parallel)
  • 2D spectra (serial and parallel)

simple PLDM calculation steps

  • Create a model (Hamiltonian) file in PLDM folder with all parameters
  • Specify a bath in Bath/initBathParams.py and generate bath parameters
  • run Bath/initBath.py to generate Trajectory folder containing seperate folder for each trajectory
  • run PLDM/serial.py

Linear absorption calculation steps

  • Create a model (Hamiltonian) file in PLDM folder with all parameters
  • Specify a bath in Bath/initBathParams.py and generate bath parameters
  • run Bath/initBath.py to generate Trajectory folder containing seperate folder for each trajectory
  • For serial calculation, run LinearSpec/serialLinSpec.py
  • For parallel calculation, run LinearSpec/multiparLinear.py