mirror of https://gitlab.com/QEF/q-e.git
188 lines
5.3 KiB
Fortran
188 lines
5.3 KiB
Fortran
!
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! Copyright (C) 2002-2008 Quantum ESPRESSO group
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! This file is distributed under the terms of the
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! GNU General Public License. See the file `License'
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! in the root directory of the present distribution,
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! or http://www.gnu.org/copyleft/gpl.txt .
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!
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!
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!=----------------------------------------------------------------------------=!
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!
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MODULE path_input_parameters_module
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!
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!=----------------------------------------------------------------------------=!
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!
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! this module contains
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! 1) the definitions of all input parameters
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! (both those read from namelists and those read from cards)
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! 2) the definitions of all namelists
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! 3) routines that allocate data needed in input
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! Note that all values are initialized, but the default values should be
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! set in the appropriate routines contained in module "read_namelists"
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! The documentation of input variables can be found in Doc/INPUT_PW.*
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! (for pw.x) or in Doc/INPUT_CP (for cp.x)
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! Originally written by Carlo Cavazzoni for FPMD
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!
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!=----------------------------------------------------------------------------=!
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!
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USE kinds, ONLY : DP
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USE parameters, ONLY : nsx
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!
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IMPLICIT NONE
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!
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SAVE
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!
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!=----------------------------------------------------------------------------=!
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! BEGIN manual
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!
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!
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! * DESCRIPTION OF THE INPUT FILE
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! (to be given as standard input)
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!
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! The input file has the following layout:
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!
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! &PATH
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! path_parameter_1,
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! path_parameter_2,
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! .......
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! path_parameter_Lastone
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! /
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! ATOMIC_SPECIES
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! slabel_1 mass_1 pseudo_file_1
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! slabel_2 mass_2 pseudo_file_2
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! .....
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! PATH_ATOMIC_POSITIONS
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! alabel_1 px_1 py_1 pz_1
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! alabel_2 px_2 py_2 pz_2
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! .....
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! CARD_3
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! ....
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! CARD_N
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!
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! -- end of input file --
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!
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! ... variables added for "path" calculations
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!
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!
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! ... these are two auxiliary variables used in read_cards to
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! ... distinguish among neb and smd done in the full phase-space
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! ... or in the coarse-grained phase-space
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!
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!
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INTEGER :: n_inp_images
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INTEGER :: nat = 1
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REAL(DP) :: alat
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!
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CHARACTER(len=80) :: restart_mode
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! specify how to start/restart the simulation
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CHARACTER(len=80) :: restart_mode_allowed(3)
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DATA restart_mode_allowed / 'from_scratch', 'restart', 'reset_counters' /
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!
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LOGICAL :: full_phs_path_flag = .false.
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LOGICAL :: cg_phs_path_flag = .false.
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!
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INTEGER :: nstep_path
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!
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CHARACTER(len=80) :: string_method = 'neb'
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! 'neb' traditional neb as described by Jonsson
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! 'sm' something else
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CHARACTER(len=80) :: string_method_scheme_allowed(2)
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DATA string_method_scheme_allowed / 'neb', 'sm' /
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!
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INTEGER :: input_images = 0
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!
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INTEGER :: num_of_images = 0
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!
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CHARACTER(len=80) :: CI_scheme = 'no-CI'
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! CI_scheme = 'no-CI' | 'auto' | 'manual'
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! set the Climbing Image scheme
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! 'no-CI' Climbing Image is not used
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! 'auto' Standard Climbing Image
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! 'manual' the image is selected by hand
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!
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CHARACTER(len=80) :: CI_scheme_allowed(3)
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DATA CI_scheme_allowed / 'no-CI', 'auto', 'manual' /
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!
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LOGICAL :: first_last_opt = .false.
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LOGICAL :: use_masses = .false.
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LOGICAL :: use_freezing = .false.
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LOGICAL :: fixed_tan = .false.
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!
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CHARACTER(len=80) :: opt_scheme = 'quick-min'
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! minimization_scheme = 'quick-min' | 'damped-dyn' |
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! 'mol-dyn' | 'sd'
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! set the minimization algorithm
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! 'quick-min' projected molecular dynamics
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! 'sd' steepest descent
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! 'broyden' broyden acceleration
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! 'broyden2' broyden acceleration - better ?
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! 'langevin' langevin dynamics
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!
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CHARACTER(len=80) :: opt_scheme_allowed(5)
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DATA opt_scheme_allowed / 'quick-min', 'broyden', 'broyden2', 'sd', 'langevin' /
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!
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REAL (DP) :: temp_req = 0.0_DP
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! meaningful only when minimization_scheme = 'sim-annealing'
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REAL (DP) :: ds = 1.0_DP
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!
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REAL (DP) :: k_max = 0.1_DP, k_min = 0.1_DP
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!
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REAL (DP) :: path_thr = 0.05_DP
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!
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!
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NAMELIST / PATH / &
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restart_mode, &
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string_method, nstep_path, num_of_images, &
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CI_scheme, opt_scheme, use_masses, &
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first_last_opt, ds, k_max, k_min, temp_req, &
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path_thr, fixed_tan, use_freezing
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!
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! ATOMIC_POSITIONS
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!
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!
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! ... variable added for NEB ( C.S. 17/10/2003 )
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!
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REAL(DP), ALLOCATABLE :: pos(:,:)
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!
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!
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! CLIMBING_IMAGES
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!
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!
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! ... variable added for NEB ( C.S. 20/11/2003 )
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!
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LOGICAL, ALLOCATABLE :: climbing( : )
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! ----------------------------------------------------------------------
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CONTAINS
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SUBROUTINE allocate_path_input_ions( num_of_images )
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!
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INTEGER, INTENT(in) :: num_of_images
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!
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IF ( allocated( pos ) ) DEALLOCATE( pos )
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!
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ALLOCATE( pos( 3*nat,num_of_images) )
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!
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pos(:,:) = 0.0
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!
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RETURN
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!
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END SUBROUTINE allocate_path_input_ions
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!
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SUBROUTINE deallocate_path_input_ions()
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!
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IF ( allocated( pos ) ) DEALLOCATE( pos )
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!
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IF ( allocated( climbing ) ) DEALLOCATE( climbing )
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!
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RETURN
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!
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END SUBROUTINE deallocate_path_input_ions
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!
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!=----------------------------------------------------------------------------=!
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!
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END MODULE path_input_parameters_module
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!
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!=----------------------------------------------------------------------------=!
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