2005-12-07 12:22:30 +08:00
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!
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! Copyright (C) 2002-2005 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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!#define __USE_PBC
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!
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!----------------------------------------------------------------------------
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MODULE metadyn_base
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!----------------------------------------------------------------------------
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!
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! ... this module contains the core methods used to implement meta-dynamics
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!
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! ... meta-dynamics is implemented following these two references:
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!
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! ... 1) A. Laio and M. Parrinello; PNAS 99, 12562 (2002);
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! ... 2) C. Micheletti, A. Laio, and M Parrinello; PRL 92, 17061 (2004).
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!
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! ... code written by Carlo Sbraccia (2005)
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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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PRIVATE
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!
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PUBLIC :: set_target, &
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add_gaussians, &
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metadyn_init, &
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evolve_collective_vars
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!
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CONTAINS
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!
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!------------------------------------------------------------------------
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SUBROUTINE metadyn_init( tau )
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!------------------------------------------------------------------------
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!
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USE kinds, ONLY : DP
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USE input_parameters, ONLY : restart_mode
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USE constraints_module, ONLY : nconstr, target
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USE control_flags, ONLY : nstep
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USE constants, ONLY : bohr_radius_angs
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USE cell_base, ONLY : at, alat
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USE metadyn_vars, ONLY : fe_grad, g_amplitude, max_metadyn_iter, &
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metadyn_history, metadyn_fmt, fe_step, &
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starting_metadyn_iter, gaussian_pos
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USE metadyn_io, ONLY : read_metadyn_restart
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USE parser, ONLY : delete_if_present, int_to_char
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USE io_files, ONLY : tmp_dir, prefix, iunaxsf, iunmeta
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USE io_global, ONLY : stdout, ionode, ionode_id
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USE mp, ONLY : mp_bcast
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!
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IMPLICIT NONE
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!
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REAL(DP), INTENT(INOUT) :: tau(:,:)
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!
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INTEGER :: idum, i
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REAL(DP) :: rdum
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LOGICAL :: file_exists
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CHARACTER(LEN=4) :: c_nconstr
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CHARACTER(LEN=16) :: fe_step_fmt
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!
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!
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c_nconstr = int_to_char( nconstr )
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!
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metadyn_fmt = '(I4,' // TRIM( c_nconstr ) // '(2X,F10.5),2X,F14.8,' // &
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& TRIM( c_nconstr ) // '(2X,F10.5),' // &
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& TRIM( c_nconstr ) // '(2X,F10.7))'
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!
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IF ( nstep < 1 ) CALL errore( 'metadyn_init', 'nstep < 1', 1 )
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!
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max_metadyn_iter = nstep
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!
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IF ( restart_mode == 'from_scratch' ) THEN
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!
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IF ( ionode ) THEN
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!
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OPEN( UNIT = iunaxsf, &
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FILE = TRIM( prefix ) // ".axsf", STATUS = 'UNKNOWN' )
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!
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WRITE( UNIT = iunaxsf, &
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FMT = '(" ANIMSTEPS ",I5)' ) max_metadyn_iter
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!
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WRITE( UNIT = iunaxsf, FMT = '(" CRYSTAL ")' )
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WRITE( UNIT = iunaxsf, FMT = '(" PRIMVEC ")' )
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WRITE( UNIT = iunaxsf, FMT = '(3F14.10)' ) &
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at(1,1) * alat * bohr_radius_angs, &
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at(2,1) * alat * bohr_radius_angs, &
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at(3,1) * alat * bohr_radius_angs
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WRITE( UNIT = iunaxsf, FMT = '(3F14.10)' ) &
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at(1,2) * alat * bohr_radius_angs, &
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at(2,2) * alat * bohr_radius_angs, &
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at(3,2) * alat * bohr_radius_angs
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WRITE( UNIT = iunaxsf, FMT = '(3F14.10)' ) &
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at(1,3) * alat * bohr_radius_angs, &
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at(2,3) * alat * bohr_radius_angs, &
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at(3,3) * alat * bohr_radius_angs
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!
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END IF
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!
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CALL delete_if_present( TRIM( prefix ) // '.metadyn' )
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!
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IF ( ionode ) THEN
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!
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OPEN( UNIT = iunmeta, &
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FILE = TRIM( prefix ) // '.metadyn', STATUS = 'NEW' )
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!
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WRITE( iunmeta, '(2(2X,I5))' ) nconstr, max_metadyn_iter
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WRITE( iunmeta, '(2(2X,F12.8))' ) g_amplitude
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!
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fe_step_fmt = '(' // TRIM( c_nconstr ) // '(2X,F12.8))'
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!
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WRITE( iunmeta, fe_step_fmt ) fe_step(:)
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!
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END IF
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!
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starting_metadyn_iter = 0
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!
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ELSE
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!
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! ... restarting from file
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!
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CALL read_metadyn_restart( tmp_dir, tau, alat )
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!
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2005-12-08 01:16:54 +08:00
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IF ( ionode ) THEN
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!
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OPEN( UNIT = iunaxsf, FILE = TRIM( prefix ) // ".axsf", &
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STATUS = 'UNKNOWN', ACTION = 'WRITE', POSITION = 'APPEND' )
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OPEN( UNIT = iunmeta, FILE = TRIM( prefix ) // '.metadyn', &
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STATUS = 'UNKNOWN', ACTION = 'WRITE', POSITION = 'APPEND' )
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!
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END IF
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2005-12-07 12:22:30 +08:00
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!
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END IF
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!
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IF ( starting_metadyn_iter == max_metadyn_iter ) THEN
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!
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WRITE( stdout, '(/,5X,"Simulation already completed",/)' )
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!
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CLOSE( UNIT = iunmeta, STATUS = 'KEEP' )
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!
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CALL stop_run( .FALSE. )
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!
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END IF
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!
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gaussian_pos(:) = target(:)
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!
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RETURN
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!
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END SUBROUTINE metadyn_init
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!
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!------------------------------------------------------------------------
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SUBROUTINE add_gaussians( iter )
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!------------------------------------------------------------------------
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!
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USE constraints_module, ONLY : nconstr
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USE metadyn_vars, ONLY : metadyn_history, fe_grad, fe_step, &
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dfe_acc, g_amplitude
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USE basic_algebra_routines
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!
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IMPLICIT NONE
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!
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INTEGER, INTENT(IN) :: iter
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!
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INTEGER :: i
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REAL(DP), ALLOCATABLE :: delta(:)
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!
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!
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! ... history dependent term
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!
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IF ( iter == 1 ) RETURN
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!
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ALLOCATE( delta( nconstr ) )
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!
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dfe_acc = 0.D0
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!
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DO i = 1, iter - 1
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!
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delta = metadyn_history(:,iter) - metadyn_history(:,i)
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!
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dfe_acc(:) = dfe_acc(:) + delta(:) / fe_step(:)**2 * &
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EXP( - SUM( delta(:)**2 / ( 2.D0 * fe_step(:)**2 ) ) )
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!
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END DO
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!
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fe_grad(:) = fe_grad(:) - g_amplitude * dfe_acc(:)
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!
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DEALLOCATE( delta )
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!
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RETURN
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!
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END SUBROUTINE add_gaussians
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!
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!------------------------------------------------------------------------
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SUBROUTINE evolve_collective_vars( norm_fe_grad )
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!------------------------------------------------------------------------
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!
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USE constraints_module, ONLY : nconstr, constr_type, target, dmax
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USE metadyn_vars, ONLY : fe_grad, fe_step, new_target, &
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to_target, shake_nstep, gaussian_pos
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!
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IMPLICIT NONE
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!
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REAL(DP), INTENT(IN) :: norm_fe_grad
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!
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INTEGER :: i
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REAL(DP) :: step
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!
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REAL(DP), EXTERNAL :: rndm
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!
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!
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fe_grad(:) = fe_grad(:) / norm_fe_grad
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!
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DO i = 1, nconstr
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!
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gaussian_pos(i) = target(i) - fe_step(i) * fe_grad(i)
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!
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step = ( 1.D0 + 0.5D0*rndm() ) * fe_step(i)
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!
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new_target(i) = target(i) - step * fe_grad(i)
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!
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#if defined (__USE_PBC)
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!
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IF ( constr_type(i) == 3 ) THEN
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!
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! ... for constraints on distances we must use the minimum
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! ... image convenction
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!
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new_target(i) = new_target(i) - MAX( 0.D0, new_target(i) - dmax )
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!
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END IF
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!
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#endif
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!
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END DO
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!
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to_target(:) = ( new_target(:) - target(:) ) / DBLE( shake_nstep )
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!
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RETURN
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!
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END SUBROUTINE evolve_collective_vars
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!
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!------------------------------------------------------------------------
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SUBROUTINE set_target()
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!------------------------------------------------------------------------
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!
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USE metadyn_vars, ONLY : to_target, to_new_target, shake_nstep
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USE constraints_module, ONLY : target
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!
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!
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IF ( to_new_target ) THEN
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!
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target(:) = target(:) + to_target(:)
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!
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END IF
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!
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RETURN
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!
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END SUBROUTINE set_target
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!
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END MODULE metadyn_base
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