Input File Description

Program: oscdft_et.x / PWscf / Quantum ESPRESSO (version: 7.3.1)

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.
         
final_prefix CHARACTER
Status: REQUIRED
prefix of the final pw.x calculation.
         
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.
         
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.
         
print_matrix LOGICAL
Default: .FALSE.
If .TRUE., prints the occupation matrices.
         
print_eigvect LOGICAL
Default: .FALSE.
If .TRUE., prints the occupation eigenvectors.
         
print_debug LOGICAL
Default: .FALSE.
If .TRUE., prints additional debug informations.
         
This file has been created by helpdoc utility on Tue Mar 19 10:17:28 CET 2024.