mirror of https://gitlab.com/QEF/q-e.git
153 lines
6.2 KiB
Fortran
153 lines
6.2 KiB
Fortran
!
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! Copyright (C) 2003-2006 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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MODULE path_variables
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!---------------------------------------------------------------------------
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!
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! ... This module contains all variables needed by path optimisations
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!
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! ... Written by Carlo Sbraccia ( 2003-2006 )
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!
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USE kinds, ONLY : DP
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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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! ... "general" variables :
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!
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LOGICAL :: &
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conv_path ! .TRUE. when "path" convergence has been
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! achieved
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LOGICAL :: &
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first_last_opt, &! if .TRUE. the first and the last image
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! are optimised too.
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use_masses, &! if .TRUE. mass weighted coordinates are
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! used
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fixed_tan, &! if. TRUE. the projection is done using the
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! tangent of the average path
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use_freezing, &! if .TRUE. images are optimised according
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! to their error (see frozen array)
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tune_load_balance ! if .TRUE. the load balance for image
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! parallelisation is tuned at
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! runtime
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INTEGER :: &
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dim1, &! dimension of the configuration space
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num_of_images, &! number of images
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deg_of_freedom, &! number of degrees of freedom
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! ( dim1 - #( of fixed coordinates ) )
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pending_image ! last image for which scf has not been
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! achieved
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REAL(DP) :: &
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ds, &! the optimization step
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path_thr, &! convergence threshold
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temp_req, &! required temperature
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activation_energy, &! forward activatation energy
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err_max, &! the largest error
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path_length ! length of the path
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LOGICAL :: &
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lsteep_des = .FALSE., &! .TRUE. if opt_scheme = "sd"
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lquick_min = .FALSE., &! .TRUE. if opt_scheme = "quick-min"
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lbroyden = .FALSE., &! .TRUE. if opt_scheme = "broyden"
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llangevin = .FALSE. ! .TRUE. if opt_scheme = "langevin"
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INTEGER :: &
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istep_path, &! iteration in the optimization procedure
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nstep_path ! maximum number of iterations
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!
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! ... "general" real space arrays
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!
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REAL(DP), ALLOCATABLE :: &
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pes(:), &! the potential enrgy along the path
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error(:) ! the error from the true MEP
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REAL(DP), ALLOCATABLE :: &
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pos(:,:), &! reaction path
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grad_pes(:,:), &! gradients acting on the path
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tangent(:,:) ! tangent to the path
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LOGICAL, ALLOCATABLE :: &
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frozen(:) ! .TRUE. if the image or mode has not
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! to be optimized
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!
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! ... "neb specific" variables :
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!
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LOGICAL, ALLOCATABLE :: &
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climbing(:) ! .TRUE. if the image is required to climb
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CHARACTER(LEN=20) :: &
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CI_scheme ! Climbing Image scheme
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INTEGER :: &
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Emax_index ! index of the image with the highest energy
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!
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REAL (DP) :: &
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k_max, &!
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k_min, &!
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Emax, &!
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Emin !
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!
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! ... real space arrays
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!
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REAL(DP), ALLOCATABLE :: &
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elastic_grad(:), &! elastic part of the gradients
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mass(:), &! atomic masses
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k(:) ! elastic constants
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REAL(DP), ALLOCATABLE :: &
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posold(:,:), &! old positions (for the quick-min)
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grad(:,:), &!
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lang(:,:) ! langevin random force
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!
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CONTAINS
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!
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!----------------------------------------------------------------------
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SUBROUTINE path_allocation()
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!----------------------------------------------------------------------
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!
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IMPLICIT NONE
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!
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ALLOCATE( pos( dim1, num_of_images ) )
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!
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ALLOCATE( posold( dim1, num_of_images ) )
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ALLOCATE( grad( dim1, num_of_images ) )
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ALLOCATE( grad_pes( dim1, num_of_images ) )
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ALLOCATE( tangent( dim1, num_of_images ) )
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!
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ALLOCATE( pes( num_of_images ) )
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ALLOCATE( k( num_of_images ) )
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ALLOCATE( error( num_of_images ) )
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ALLOCATE( climbing( num_of_images ) )
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ALLOCATE( frozen( num_of_images ) )
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!
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ALLOCATE( mass( dim1 ) )
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ALLOCATE( elastic_grad( dim1 ) )
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!
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ALLOCATE( lang( dim1, num_of_images ) )
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!
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END SUBROUTINE path_allocation
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!
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!
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!----------------------------------------------------------------------
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SUBROUTINE path_deallocation()
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!----------------------------------------------------------------------
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!
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IMPLICIT NONE
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!
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IF ( ALLOCATED( pos ) ) DEALLOCATE( pos )
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IF ( ALLOCATED( posold ) ) DEALLOCATE( posold )
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IF ( ALLOCATED( grad ) ) DEALLOCATE( grad )
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IF ( ALLOCATED( pes ) ) DEALLOCATE( pes )
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IF ( ALLOCATED( grad_pes ) ) DEALLOCATE( grad_pes )
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IF ( ALLOCATED( k ) ) DEALLOCATE( k )
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IF ( ALLOCATED( mass ) ) DEALLOCATE( mass )
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IF ( ALLOCATED( elastic_grad ) ) DEALLOCATE( elastic_grad )
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IF ( ALLOCATED( tangent ) ) DEALLOCATE( tangent )
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IF ( ALLOCATED( error ) ) DEALLOCATE( error )
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IF ( ALLOCATED( climbing ) ) DEALLOCATE( climbing )
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IF ( ALLOCATED( frozen ) ) DEALLOCATE( frozen )
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IF ( ALLOCATED( lang ) ) DEALLOCATE( lang )
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!
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END SUBROUTINE path_deallocation
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!
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END MODULE path_variables
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