Adds screening features to the API library#35
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…+q) has to be diagonalized, as it tries to change the stack many times at the same time.
…nverse dielectric matrix
…mentum as argument)
… values for nGs).
(Forgot before to declare function on .hpp file)
…xatu into screening_reciprocal
Adds a couple of setters. Adds script to study convergence with N of cells.
…gularities). The motif input in .model files has now an extra column, for the on-site energies.
Adds Struve function H_1, still to be compared aginst Mathematica.
…xatu into screening_reciprocal
Remove unnecessary printing of the G-vectors.
Ensure number of ncluded valence bands is correct.
Small fixes in new screening scripts. Removes unnecessary test script.
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New release of the code with screening functionalities added and tested.
New
ScreeningConfigurationclass for parsing the new screening configuration input file. An example of such was added to the new folderscreeningconfigcontained in the folderexamples. A new CRYSTAL model for MoS2 was added.Most new methods implemented in ExcitonTB.cpp, containing the screening calculations.
Lattice.cpp has new method to generate reciprocal lattice by a G-vector cutoff.
Two new scripts,
write_screening.cppandread_screening.cpp, usable out of the box, giving the user straightforward access to the two main new functionalities:(i) computing the numerical RPA static dielectric function;
(ii) computing the exciton using the RPA screened potential.
The user can use the .dat file containing a list of momentum points inside the new data folder and the script
write_screening.cppto generate the curves of the new figure in the updated README file.With the
read_screening.cppscript the user can use the inverse dielectric matrix contained in the other new .dat file to compute the exciton using the RPA screened potential.The new version of
xatu.cppcan compute the dielectric matrix in the BZ mesh, supporting both 2D and Q2D approaches.