*** FILE AUTOMATICALLY CREATED: DO NOT EDIT, CHANGES WILL BE LOST ***

------------------------------------------------------------------------
INPUT FILE DESCRIPTION

Program: oscdft_et.x / PWscf / Quantum ESPRESSO (version: 7.5)
------------------------------------------------------------------------


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
      ...
    /



========================================================================
NAMELIST: &OSCDFT_ET_NAMELIST

   +--------------------------------------------------------------------
   Variable:       initial_prefix
   
   Type:           CHARACTER
   Status:         REQUIRED
   Description:    prefix of the initial pw.x calculation.
   +--------------------------------------------------------------------
   
   +--------------------------------------------------------------------
   Variable:       final_prefix
   
   Type:           CHARACTER
   Status:         REQUIRED
   Description:    prefix of the final pw.x calculation.
   +--------------------------------------------------------------------
   
   +--------------------------------------------------------------------
   Variable:       initial_dir
   
   Type:           CHARACTER
   Status:         REQUIRED
   Description:    The directory containing the input data of the initial pw.x calculation,
                   i.e. the same as in pw.x.
   +--------------------------------------------------------------------
   
   +--------------------------------------------------------------------
   Variable:       final_dir
   
   Type:           CHARACTER
   Status:         REQUIRED
   Description:    The directory containing the input data of the final pw.x calculation,
                   i.e. the same as in pw.x.
   +--------------------------------------------------------------------
   
   +--------------------------------------------------------------------
   Variable:       print_matrix
   
   Type:           LOGICAL
   Default:        .FALSE.
   Description:    If .TRUE., prints the occupation matrices.
   +--------------------------------------------------------------------
   
   +--------------------------------------------------------------------
   Variable:       print_eigvect
   
   Type:           LOGICAL
   Default:        .FALSE.
   Description:    If .TRUE., prints the occupation eigenvectors.
   +--------------------------------------------------------------------
   
   +--------------------------------------------------------------------
   Variable:       print_debug
   
   Type:           LOGICAL
   Default:        .FALSE.
   Description:    If .TRUE., prints additional debug informations.
   +--------------------------------------------------------------------
   
===END OF NAMELIST======================================================


This file has been created by helpdoc utility on Wed Sep 03 14:28:59 CEST 2025