harmonic_bath.f90 File Reference

Modules
module	harmonic_bath
	Module to handle a harmonic-oscillator model for the bath in quantum dynamics simulations.

Functions/Subroutines
subroutine	harmonic_bath::initialize_bath
	Allocates the necessary arrays to describe the bath and system-bath interactions. Also, the spectral density is uniformly sampled according to frequency-dependent reorganization energy. More...
subroutine	harmonic_bath::sample_thermal_wigner (x_init, p_init, beta)
	Sample the initial thermal distribution for harmonic bath from the Wigner transform of the Boltzmann operator. This is under the assumption that the full initil density operator can be written as \( \hat{\rho}_s\hat{\rho}_b^{eq} \). More...
subroutine	harmonic_bath::finalize_bath
real(dp) function, dimension(nbath *nosc)	harmonic_bath::bilinear_harmonic_force_pldm (x, x_map, p_map, xt_map, pt_map)
	Calculate bilinear coupling force for PLDM. More...
real(dp) function, dimension(nbath *nosc)	harmonic_bath::bilinear_harmonic_force_twa (x, x_map, p_map)
	Calculate the bilinear coupling force for TWA and SQC calculations. More...
real(dp) function, dimension(0 :nbstep)	harmonic_bath::redfield_bath_correlation_function (sd, w, beta_local)
	Calculate the harmonic bath correlation function for a bilinearly coupled system-bath model in the Redfield Approximation for 1 ps. More...
subroutine	harmonic_bath::bath_coupled_to_vibrational_mode (q_init, pq_init, beta)
	Subroutine to prepare the spectral density that is coupled to an "intramolecular" vibrational mode. More...

Variables
real(dp), dimension(:), allocatable	harmonic_bath::x_bath
real(dp), dimension(:), allocatable	harmonic_bath::p_bath
real(dp), dimension(:), allocatable	harmonic_bath::omega
real(dp), dimension(:,:), allocatable	harmonic_bath::c
real(dp), dimension(:,:), allocatable	harmonic_bath::site_sd
real(dp), dimension(:), allocatable	harmonic_bath::site_reorg
real(dp), dimension(:), allocatable	harmonic_bath::site_bath_freq