Configuration File Reference

See also util_config_help and util_config_check.

[program]

Entry	Unit	Description
task		program task to perform
observations		which data to record
observe_steps	multiples of steps	in which intervals to write out data

[system]

Entry	Unit	Description
ado_depth		truncation depth D
sites		number of excitable pigments (not including the ground-state)
hamiltonian	1/cm	Hamiltonian matrix (typically symmetric)

[bath] (for the physical form of the spectral density, see [1], Eq. (6))

Entry	Unit	Description
max_per_site		maximum number of vibrational baths per site
number		total number of independent baths
coupling		connectivity of each bath to a site
lambda	1/cm	reorganization energy of each bath
invnu	fs	inverse bath correlation time of each bath for shifted Drude-Lorentz spectral density
Omega	1/cm	shifted position of each bath for shifted Drude-Lorentz spectral density
	remark: if Omega!=0, you should include "+" and "-" pairs of the same shift (and assign half the reorgnization energy)
matsubaras		number of Matsubara/Pade modes to include
temperature	K	temperature of all baths

[solver]

Entry	Unit	Description
stepper_type	rk_rk4	integrator, Runge-Kutta 4 recommended
step_size	s	step size of the integration
steps		total number of steps (not always used, program can terminate before)
track_flows	false	internal
flow_filename	empty	internal

[dipole]

Entry	Unit	Description
directions	normalized	direction of the dipole of each site
centers	arb. unit	center coordinates of each dipole (needed for circular dichroism, otherwise set to 0
strengths	arb. unit	relative strength of each dipole
tensor_prefactors		see [1], Eq. (73) for 2D, set to {1, 1, 1} for 1D spectra
tensor_components	x=0,y=1,z=2	see [1], Eq. (70) for 2D, set to {{0, 0}, {1, 1}, {2, 2}} for 1D spectra

[spectra]

Entry	Unit	Description
steps_t_1	multiples of step_size	interval of t1-time
steps_t_3	multiples of step_size	interval of t3-time (should be same as t1-time)
steps_t_delay	multiples of step_size	delay time t2
pathways	gbnr,senr,esanr,gbrp,serp,esarp	the first letters denote ground-state-bleaching (gb), stimulated emission (se), and excited state absorption (esa), the last letters differentiate between rephasing (rp) and non-rephasing (nr) contributions: which pathways to calculate and to sum-up

[1] T. Kramer, M. Noack, A. Reinefeld, M. Rodríguez, Y. Zelinskyi, Efficient calculation of open quantum system dynamics and time-resolved spectroscopy with distributed memory HEOM (DM-HEOM), Journal of Computational Chemistry, vol. 39, pp. 1779-1794 (2018) and arxiv