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##### Step-by-step recipe {#step_by_step_recipe} # Step-by-step recipe
Before doing the following steps be sure that the Fermi surface Before doing the following steps be sure that the Fermi surface
calculation ( [Fermi surface code : Perform calculation ([Fermi surface code : Perform calculations](fermi_surface/perform_calculations)) is done
calculations](fermi_surface:perform_calculations "wikilink")) is done and that the host and impurity systems have converged ([KKRimp : Perform impurity calculations](kkrimp/perform)). Even if
and that the host and impurity systems have converged ( [KKRimp : it's not necessary, it is recommended to use the
Perform impurity calculations](kkrimp/perform "wikilink")). Even if
it\'s not necessary, but strongly recommended, you should use the
folders naming defined in the two above sections. folders naming defined in the two above sections.
#### Create the \$G\_0\$, \$G\_{imp}\$ and \$\\mathcal{T}\$ objects {#create_the_g_0_g_imp_and_mathcalt_objects} ## Create the $`G\_0`$, $`G\_{imp}`$ and $`\mathcal{T}`$ objects
### Free propagator : \$G\_0(E)\$ {#free_propagator_g_0e} ### Free propagator : $`G\_0(E)`$
` - Create the folder **__g0__** in **__host_in_host__** : `*`mkdir`` ``-r`` ``host_in_host/g0`*\ - Create the folder **__g0__** in **__host_in_host__** : *mkdir -r host_in_host/g0*
` - Set the **__g0__** folder for a kkrflex calculation : `[`folder`` ``for`` ``kkrflex`](scattering/folder_kkrflex "wikilink")` for **type_calculation**=**g0**`\ - Set the **__g0__** folder for a kkrflex calculation : [folder for kkrflex](scattering/folder_kkrflex) for **type_calculation**=**g0**
` - Set the inputcard for a kkrflex calculation in the folder **__g0__** : `[`inputcard`` ``for`` ``kkrflex`](fermi_surface:inputcard_kkrflex "wikilink")` for **type_calculation**=**g0**`\ - Set the inputcard for a kkrflex calculation in the folder **__g0__** : [inputcard for kkrflex](fermi_surface:inputcard_kkrflex) for **type_calculation**=**g0**
` - Run one iteration : `*`mpirun`` ``-np`` ``1`` ``kkrscatter.exe`*` ((This executable is not yet parallelized))` - Run one iteration : *mpirun -np 1 kkrscatter.exe* (This executable is not yet parallelized)
### \$\\mathcal{T}(E)\$ matrix for the given impurity {#mathcalte_matrix_for_the_given_impurity} ### $`\mathcal{T}(E)`$ matrix for the given impurity
` - Create the folder **__tmat__** in **__imp__** : `*`mkdir`` ``-r`` ``imp/tmat`*\ - Create the folder **__tmat__** in **__imp__** : *mkdir -r imp/tmat*
` - Set the **__tmat__** folder for a kkrflex calculation : `[`folder`` ``for`` ``kkrflex`](scattering/folder_kkrflex "wikilink")` for **type_calculation**=**tmat**`\ - Set the **__tmat__** folder for a kkrflex calculation : [folder for kkrflex](scattering/folder_kkrflex) for **type_calculation**=**tmat**
` - Set the inputcard for a kkrflex calculation in the folder **__tmat__** : `[`inputcard`` ``for`` ``kkrflex`](fermi_surface:inputcard_kkrflex "wikilink")` for **type_calculation**=**tmat**`\ - Set the inputcard for a kkrflex calculation in the folder **__tmat__** : [inputcard for kkrflex](fermi_surface:inputcard_kkrflex) for **type_calculation**=**tmat**
` - Run one iteration : `*`mpirun`` ``-np`` ``1`` ``kkrscatter.exe`*` ((This executable is not yet parallelized))` - Run one iteration : *mpirun -np 1 kkrscatter.exe* (This executable is not yet parallelized)
### Full Green\'s function : \$G\_{imp}(E)\$ {#full_greens_function_g_impe} ### Full Green's function : $`G\_{imp}(E)`$
` - Create the folder **__gimp__** in **__imp__** : `*`mkdir`` ``-r`` ``imp/gimp`*\ - Create the folder **__gimp__** in **__imp__** : *mkdir -r imp/gimp*
` - Set the **__gimp__** folder for a kkrflex calculation : `[`folder`` ``for`` ``kkrflex`](scattering/folder_kkrflex "wikilink")` for **type_calculation**=**gimp**`\ - Set the **__gimp__** folder for a kkrflex calculation : [folder for kkrflex](scattering/folder_kkrflex) for **type_calculation**=**gimp**
` - Set the inputcard for a kkrflex calculation in the folder **__gimp__** : `[`inputcard`` ``for`` ``kkrflex`](fermi_surface:inputcard_kkrflex "wikilink")` for **type_calculation**=**gimp**`\ - Set the inputcard for a kkrflex calculation in the folder **__gimp__** : [inputcard for kkrflex](fermi_surface:inputcard_kkrflex) for **type_calculation**=**gimp**
` - Run one iteration : `*`mpirun`` ``-np`` ``1`` ``kkrscatter.exe`*` ((This executable is not yet parallelized))` - Run one iteration : *mpirun -np 1 kkrscatter.exe* (This executable is not yet parallelized)
#### Scattering calculations {#scattering_calculations} ## Scattering calculations
### Compute the transition rate {#compute_the_transition_rate} ### Compute the transition rate
` - Create the folder **__scattering__** in **__imp__** : `*`mkdir`` ``-r`` ``imp/scattering`*\ - Create the folder **__scattering__** in **__imp__** : *mkdir -r imp/scattering*
` - Set the **__scattering__** folder for Pkkr calculations : `[`folder`` ``for`` ``scattering`](scattering/folder_pkkr "wikilink")` for **type_calculation=scattering**`\ - Set the **__scattering__** folder for Pkkr calculations : [folder for scattering](scattering/folder_pkkr) for **type_calculation=scattering**
` - Set the inputFS file for a Pkkr calculation in the folder **__scattering__** : `[`inputFS`` ``for`` ``scattering`](scattering/inputFS_pkkr "wikilink")` for **type_calculation=scattering**`\ - Set the inputFS file for a Pkkr calculation in the folder **__scattering__** : [inputFS for scattering](scattering/inputFS_pkkr) for **type_calculation=scattering**
` - Run one iteration : `*`./Pkkr.x`*` ` - Run one iteration : *./Pkkr.x*
### Compute the life time and conductivity {#compute_the_life_time_and_conductivity} ### Compute the life time and conductivity
` - Here the calculations are done in the same folder **__scattering__** since this step requires output files from the previous one.`\ - Here the calculations are done in the same folder **__scattering__** since this step requires output files from the previous one.
` - Set the **__scattering__** folder for Pkkr calculations : `[`folder`` ``for`` ``scattering`](scattering/folder_pkkr "wikilink")` for **type_calculation=lifeT_cond**`\ - Set the **__scattering__** folder for Pkkr calculations : [folder for scattering](scattering/folder_pkkr) for **type_calculation=lifeT_cond**
` - Set the inputFS file for a Pkkr calculation in the folder **__scattering__** : `[`inputFS`` ``for`` ``scattering`](scattering/inputFS_pkkr "wikilink")` for **type_calculation=lifeT_cond**`\ - Set the inputFS file for a Pkkr calculation in the folder **__scattering__** : [inputFS for scattering](scattering/inputFS_pkkr) for **type_calculation=lifeT_cond**
` - Run one iteration : `*`./Pkkr.x`*` ` - Run one iteration : *./Pkkr.x*
### Compute the JDOS, \$\\gamma\$-JDOS and exJDOS {#compute_the_jdos_gamma_jdos_and_exjdos} ### Compute the JDOS, $`\gamma`$-JDOS and exJDOS
` - Create the folder **__jdos__** in **__imp__** : `*`mkdir`` ``-r`` ``imp/jdos`*\ - Create the folder **__jdos__** in **__imp__** : *mkdir -r imp/jdos*
` - Set the **__jdos__** folder for Pkkr calculations : `[`folder`` ``for`` ``scattering`](scattering/folder_pkkr "wikilink")` for **type_calculation=jdos**`\ - Set the **__jdos__** folder for Pkkr calculations : [folder for scattering](scattering/folder_pkkr) for **type_calculation=jdos**
` - Set the inputFS file for a Pkkr calculation in the folder **__jdos__** : `[`inputFS`` ``for`` ``scattering`](scattering/inputFS_pkkr "wikilink")` for **type_calculation=jdos**`\ - Set the inputFS file for a Pkkr calculation in the folder **__jdos__** : [inputFS for scattering](scattering/inputFS_pkkr) for **type_calculation=jdos**
` - Run one iteration : `*`./Pkkr.x`*` ` - Run one iteration : *./Pkkr.x*