2023-03-19 04:16:43 +08:00
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*** FILE AUTOMATICALLY CREATED: DO NOT EDIT, CHANGES WILL BE LOST ***
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------------------------------------------------------------------------
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INPUT FILE DESCRIPTION
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2024-02-14 19:16:30 +08:00
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Program: oscdft_et.x / PWscf / Quantum ESPRESSO (version: 7.3.1)
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2023-03-19 04:16:43 +08:00
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------------------------------------------------------------------------
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Input data format: { } = optional, [ ] = it depends, | = or
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Purpose of oscdft_et.x:
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This calculates the electronic coupling of an electron transfer process.
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This requires two scf calculations:
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- one calculation has the system constrained to its initial state and,
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- the other calculation has the system constrained to its final state,
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with both calculation using the same atomic positions.
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The transferring electron is constrained to the donor atom in the initial state
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while it is constrained to the acceptor atom in the final state.
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Structure of the input data:
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===============================================================================
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&OSCDFT_ET_NAMELIST
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...
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/
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========================================================================
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NAMELIST: &OSCDFT_ET_NAMELIST
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+--------------------------------------------------------------------
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Variable: initial_prefix
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Type: CHARACTER
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Status: REQUIRED
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Description: prefix of the initial pw.x calculation.
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: final_prefix
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Type: CHARACTER
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Status: REQUIRED
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Description: prefix of the final pw.x calculation.
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: initial_dir
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Type: CHARACTER
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Status: REQUIRED
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Description: The directory containing the input data of the initial pw.x calculation,
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i.e. the same as in pw.x.
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: final_dir
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Type: CHARACTER
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Status: REQUIRED
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Description: The directory containing the input data of the final pw.x calculation,
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i.e. the same as in pw.x.
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: print_matrix
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Type: LOGICAL
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Default: .FALSE.
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Description: If .TRUE., prints the occupation matrices.
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: print_eigvect
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Type: LOGICAL
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Default: .FALSE.
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Description: If .TRUE., prints the occupation eigenvectors.
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: print_debug
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Type: LOGICAL
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Default: .FALSE.
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Description: If .TRUE., prints additional debug informations.
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+--------------------------------------------------------------------
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===END OF NAMELIST======================================================
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2023-12-15 17:44:40 +08:00
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This file has been created by helpdoc utility on Fri Dec 15 09:55:20 CET 2023
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