Input File

A plasmonX input_file.yaml supports the following sections.

what:
  # defines the type of calculation [energy, static/dynamic response, restart].

forcefield:
  # defines the static forcefield for atomistic simulations

field:
  # defines the field parameters [static/dynamic, frequencies,...]

algorithm:
  # defines the numerical algorithm to be exploited to solve response equations.

output:
  # defines the parameters of the output printing

bem:
  # defines the parameters for implicit BEM calculations

control:
  # defines the parameters to control geometry/creation of files

atom_types:
  # defines the parameters of the atomtypes for atomistic simulations

parameters:
  # defines the parameters of the ωFQ and ωFQFμ models

input_geometry:
  # defines the input geometry [in Angstrom]

---

Section Overview

The following sections describe the full list of available keywords, expected types, and allowed values:

• what section

• algorithm section

• control section

• output section

• field section

• forcefield section

• atom_types section

• parameters section

• bem section

• input_geometry section

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Minimal Input

plasmonX provides the possibility to use default values to give the most user friendly experience.

Here are some minimal input examples to get started quickly with plasmonX. Click on any of the following to jump directly to the corresponding configuration:

• Minimal Example – Sodium (\(\omega\mathrm{FQ}\))

• Minimal Example – Graphene (\(\omega\mathrm{FQ}\))

• Minimal Example – Silver (\(\omega\mathrm{FQF}\mu\))

• Minimal BEM Example

---

Minimal \(\omega\text{FQ}\) – Sodium

what:
  - dynamic response

forcefield:
  dynamic: wFQ

field:
  min freq: 0.01
  max freq: 3.00
  step freq: 0.01

input_geometry:
  shape: sphere
  atomtype: na
  radius: 10.0

---

Minimal \(\omega\text{FQ}\) – Graphene

what:
  - dynamic response

forcefield:
  dynamic: wFQ

field:
  nfreq: 10
  min freq: 0.1
  max freq: 1.0

input_geometry:
  shape: disk
  atomtype: C
  radius: 20.0

---

Minimal \(\omega\text{FQF}\mu\) – Silver

what:
  - dynamic response

forcefield:
  dynamic: wFQFMu

field:
  external freq: 3.0

input_geometry:
  shape: decahedron
  atomtype: Ag
  radius: 14.0

---

Minimal BEM Example

what:
  - dynamic response

field:
  nfreq: 10
  min freq: 3.00
  max freq: 4.00

bem:
  permittivity: silver jc

input_geometry:
  type: implicit
  shape: rod
  main_axis: Z
  length: 100.0
  width: 30.0