# Input File Description

## Program: oscdft_et.x / PWscf / Quantum ESPRESSO (version: 7.2)

> ### TABLE OF CONTENTS

> > INTRODUCTION

> > &OSCDFT_ET_NAMELIST

> > > initial_prefix | final_prefix | initial_dir | final_dir | print_matrix | print_eigvect | print_debug

> ### INTRODUCTION

> >     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

initial_prefix | CHARACTER
Status: | REQUIRED

>     prefix of the initial pw.x calculation.

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final_prefix | CHARACTER
Status: | REQUIRED

>     prefix of the final pw.x calculation.

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initial_dir | CHARACTER
Status: | REQUIRED

>     The directory containing the input data of the initial pw.x calculation,
>     i.e. the same as in pw.x.

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final_dir | CHARACTER
Status: | REQUIRED

>     The directory containing the input data of the final pw.x calculation,
>     i.e. the same as in pw.x.

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print_matrix | LOGICAL
Default: | .FALSE.

>     If .TRUE., prints the occupation matrices.

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print_eigvect | LOGICAL
Default: | .FALSE.

>     If .TRUE., prints the occupation eigenvectors.

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print_debug | LOGICAL
Default: | .FALSE.

>     If .TRUE., prints additional debug informations.

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This file has been created by helpdoc utility on Sat Mar 18 15:50:16 CET 2023.