Absorption Spectrum

This other workflow compute the absorption spectrum for different snapshots in a MD trajectory.

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workflow:
  absorption_spectrum
project_name:
  Cd
xc_dft:
  pbe
tddft:
  stda
active_space: [10, 15]

path_hdf5:
  "test/test_files/Cd.hdf5"
path_traj_xyz:
  "test/test_files/Cd.xyz" 
scratch_path:
  "/tmp/namd/absorption_spectrum"
  
cp2k_general_settings:
  basis:  "DZVP-MOLOPT-SR-GTH"
  potential: "GTH-PBE"
  path_basis: "test/test_files"
  cell_parameters: 5.0
  cell_angles: [90.0, 90.0, 90.0]
  periodic: none
  
  cp2k_settings_main:
    specific:
      template: pbe_main

  cp2k_settings_guess:
    specific: 
      template: pbe_guess

Reporting a bug or requesting a feature

To report an issue or request a new feature you can use the github issues tracker.