Set the folder for an impurity Pkkr calculation
Here are given the steps for creating a suitable folder for scattering calculations. This folder depends on the type of calculation.
The three types of calculations are :
* scattering for computing the transition rate from one initial given state. * lifeT_cond for computing the life time of an initial given state. * jdos for computing the JDOS,
\gamma
-JDOS and exJDOS.
Naming folder {#naming_folder}
if type_calculation=scattering or type_calculation=lifeT_cond : folder=scattering elif type_calculation=jdos : folder=jdos
Setting the folder {#setting_the_folder}
if type_calculation=scattering or type_calculation=jdos :
cp Pkkr.x folder
ln -s fermi/surf_int/FSpoints.int.txt folder
ln -s fermi/surf_int/eigenvectors.int.mpidat folder
ln -s fermi/surf_vis/FSpoints.vis.txt folder
ln -s fermi/surf_vis/eigenvectors.vis.mpidat folder
ln -s fermi/TBkkr_container.txt folder ln -s fermi/TBkkr_params.txt folder
ln -s fermi/spin/TBkkr_rhod.txt folder ln -s imp/tmat/DTMTRX folder
ln -s imp/gimp/GMATLL_GES folder ln -s kkrflex/scoef folder
cp fermi/surf_vis/inputFS folder cp visualize_2d_squares.py folderif type_calculation=lifeT_cond :
ln -s fermi/surf_vis/fermivelocity.vis.txt folder
ln -s fermi/surf_int/fermivelocity.int.txt folder
ln -s fermi/surf_int/weights.txt folderif type_calculation=jdos :
cp Pkkr_folder/Pkkr.x_norm_only folder
ln -s fermi/surf_vis/fermivelocity.vis.txt folde
ln -s fermi/surf_int/fermivelocity.int.txt folder
ln -s fermi/surf_int/weights.txt folder