mirror of https://gitlab.com/QEF/q-e.git
95 lines
3.4 KiB
Plaintext
95 lines
3.4 KiB
Plaintext
*** FILE AUTOMATICALLY CREATED: DO NOT EDIT, CHANGES WILL BE LOST ***
|
|
|
|
------------------------------------------------------------------------
|
|
INPUT FILE DESCRIPTION
|
|
|
|
Program: oscdft_et.x / PWscf / Quantum ESPRESSO (version: 7.3.1)
|
|
------------------------------------------------------------------------
|
|
|
|
|
|
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 Fri Dec 15 09:55:20 CET 2023
|