Input data format: { } = optional, [ ] = it depends, | = or Purpose of oscdft_et.x: This calculates the electronic coupling of an electron transfer process. This requires two scf calculations: - one calculation has the system constrained to its initial state and, - the other calculation has the system constrained to its final state, with both calculation using the same atomic positions. The transferring electron is constrained to the donor atom in the initial state while it is constrained to the acceptor atom in the final state. Structure of the input data: =============================================================================== &OSCDFT_ET_NAMELIST ... / REQUIRED prefix of the initial pw.x calculation. REQUIRED prefix of the final pw.x calculation. REQUIRED The directory containing the input data of the initial pw.x calculation, i.e. the same as in pw.x. REQUIRED The directory containing the input data of the final pw.x calculation, i.e. the same as in pw.x. .FALSE. If .TRUE., prints the occupation matrices. .FALSE. If .TRUE., prints the occupation eigenvectors. .FALSE. If .TRUE., prints additional debug informations.