Getting Started

General

The main starting point for running simulations with the adpeps package is by loading the module directly via python -m adpeps.

For both ground-state and excited-state simulations the configuration can be set via configuration .yaml files. Each option in the configuration file corresponds to an attribute of the adpeps.ipeps.config module.

The first argument for the module is the simulation mode (ground-state or excited-state):

python -m adpeps {gs,exci} ...

Note

The input configuration file location can be set via the CONFIGDIR variable. If it is not set, the default input folder will be the examples subfolder of the package root directory

Note

The output data location can be set via the DATADIR variable. If it is not set, the default output folder will be in the simulations subfolder of the package root directory.

Ground states

For ground-state simulations, the only required argument is the configuration file.

usage: python -m adpeps gs [-h] config_file

Positional Arguments

config_file

Configuration (.yml) file for the simulation options

Excited states

For excited-state simulations, the first argument is again the name of a configuration file (note that the relevant options are different for excited-state simulations), and furthermore the momentum index -p is required.

The momentum index refers to a point in momentum space \((k_x, k_y)\) defined in a specific path through the Brillouin zone. The corresponding momentum path can be set via the adpeps.ipeps.config.momentum_path option. By default, the ‘Bril1’ path is taken, which follows the cut along high symmetry points \((\pi,0) - (\pi,\pi) - (\pi/2,\pi/2) - (0,0) - (\pi,0) - (\pi/2,\pi/2)\)

usage: python -m adpeps exci [-h] [-p MOMENTUM_IX] [-e] [-i]
                             config_file

Positional Arguments

config_file

config file of excited-state simulation

Named Arguments

-p, --p_ix

momentum index

-e, --eval

Prepare excitation base

-i, --init

Prepare excitation base