quantum-espresso/PP/Doc/INPUT_OSCDFT_ET.def

input_description -distribution {Quantum ESPRESSO} -package {PWscf} -program  {oscdft_et.x} {

    toc {}

    intro {
        @b {Input data format:} { } = optional, [ ] = it depends, | = or

        @b {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.

        @b {Structure of the input data:}
        ===============================================================================

            &OSCDFT_ET_NAMELIST
              ...
            /
    }

    namelist OSCDFT_ET_NAMELIST {

        var initial_prefix -type CHARACTER {
            status { REQUIRED }
            info { 
                prefix of the initial pw.x calculation.
            }
        }

        var final_prefix -type CHARACTER {
            status { REQUIRED }
            info { 
                prefix of the final pw.x calculation.
            }
        }

        var initial_dir -type CHARACTER {
            status { REQUIRED }
            info { 
                The directory containing the input data of the initial pw.x calculation,
                i.e. the same as in pw.x.
            }
        }

        var final_dir -type CHARACTER {
            status { REQUIRED }
            info { 
                The directory containing the input data of the final pw.x calculation,
                i.e. the same as in pw.x.
            }
        }

        var print_matrix -type LOGICAL {
            default { .FALSE. }
            info {
                If .TRUE., prints the occupation matrices.
            }
        }

        var print_eigvect -type LOGICAL {
            default { .FALSE. }
            info {
                If .TRUE., prints the occupation eigenvectors.
            }
        }

        var print_debug -type LOGICAL {
            default { .FALSE. }
            info {
                If .TRUE., prints additional debug informations.
            }
        }
    }
}