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--- smeagol_usage [2012/04/27 12:31]
prokop
+++ smeagol_usage [2012/04/27 12:55]
prokop
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 At Last, there is possibylity to fit extended basis-functions at apex region in order to mimic realistic decay in vacuum for non-contact tuneling current computation in bigger distance.
-To do this copy appropriate files of fitted hoppings to the directory,  **r_start_fithop** define distace where the hopping integral start to change from standard to extended. r_scale_fithop define width of the intermediate region. r_scale_fithop=0.0 means stepwise change.
+To do this you have to provide ''interaction.optional'' and files contanting overlap ''interaction_S_X_Y.optional'' and interaction hamiltonian ''interaction_H_X_Y.optional'' for pairs of elements X,Y. for Example you should provide ''interaction_S_79_79.optional'' nad ''interaction_H_79_79.optional'' for interaction of two gold electrodes.
+The method of is automatically switched on if ''interaction.optional'' is provided, and of if it is not avaible in the directory.
+Than you should set up transition betwen original basisfunctions and the new one in ''smeagol.optional''. **r_start_fithop** define distace where the hopping integral start to change from standard to extended. **r_scale_fithop** define width of the intermediate region. r_scale_fithop=0.0 means stepwise change.
 After do computation otuptfiles   smeagol.CUR and smeagol.TRC are generated. .CUR for current and .TRC for transmission coefficient.
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