EliousMondal / PySpec

Linear and non-linear spectroscopy simulation for model systems using Semiclassical dynamics

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