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quantum-espresso/Modules/metadyn_vars.f90

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Extensive clean-up and reorganisation of meta-dynamics. The algorithm implemented is the one described in PRL 92, 17061 (2004) and, at present, only works at zero temperature. The restart files are now written in xml format and are saved ina sub-directory of the main "save" directory. C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2562 c92efa57-630b-4861-b058-cf58834340f0
2005-12-07 12:22:30 +08:00
!
! Copyright (C) 2002-2005 Quantum-ESPRESSO group
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
! or http://www.gnu.org/copyleft/gpl.txt .
!
!----------------------------------------------------------------------------
MODULE metadyn_vars
!----------------------------------------------------------------------------
!
! ... this module contains the variables necessary for the implementation of
! ... meta-dynamics and for the calculation of free-energy barriers by means
! ... of the fourier string method
!
! ... code written by Carlo Sbraccia (2005)
!
USE kinds, ONLY : DP
!
IMPLICIT NONE
!
SAVE
!
Added a specific card to set the collective variables used in meta-dynamics. This allowes for the possibility of setting constraints that are not collective variables. Example and documentation updated. C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3059 c92efa57-630b-4861-b058-cf58834340f0
2006-05-01 09:07:57 +08:00
INTEGER :: ncolvar
!
Few improvments of image parallelization algorithm for NEB and SMD (both potential energy and free-energy calculations): now it works for local file-systems also. Variables names conflicting with fortran keywords (target) have been changed. Clean-up of meta-dynamics code. C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3592 c92efa57-630b-4861-b058-cf58834340f0
2006-12-11 22:51:54 +08:00
INTEGER :: fe_nstep, sw_nstep, eq_nstep
Extensive clean-up and reorganisation of meta-dynamics. The algorithm implemented is the one described in PRL 92, 17061 (2004) and, at present, only works at zero temperature. The restart files are now written in xml format and are saved ina sub-directory of the main "save" directory. C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2562 c92efa57-630b-4861-b058-cf58834340f0
2005-12-07 12:22:30 +08:00
!
REAL(DP), ALLOCATABLE :: dfe_acc(:)
REAL(DP), ALLOCATABLE :: fe_grad(:)
REAL(DP), ALLOCATABLE :: new_target(:)
REAL(DP), ALLOCATABLE :: to_target(:)
!
LOGICAL :: to_new_target
!
INTEGER :: max_metadyn_iter
!
REAL(DP), ALLOCATABLE :: fe_step(:)
REAL(DP), ALLOCATABLE :: gaussian_pos(:)
!
REAL(DP), ALLOCATABLE :: metadyn_history(:,:)
!
REAL(DP) :: g_amplitude
!
Metadynamics cleanup. C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2704 c92efa57-630b-4861-b058-cf58834340f0
2006-01-14 01:27:11 +08:00
REAL(DP) :: etot_av
!
Fixed some bugs in the restarting procedure of meta-dynamics. C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2570 c92efa57-630b-4861-b058-cf58834340f0
2005-12-09 11:50:04 +08:00
INTEGER :: first_metadyn_iter
Extensive clean-up and reorganisation of meta-dynamics. The algorithm implemented is the one described in PRL 92, 17061 (2004) and, at present, only works at zero temperature. The restart files are now written in xml format and are saved ina sub-directory of the main "save" directory. C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2562 c92efa57-630b-4861-b058-cf58834340f0
2005-12-07 12:22:30 +08:00
!
CHARACTER(LEN=80) :: metadyn_fmt
!
CONTAINS
!
!------------------------------------------------------------------------
SUBROUTINE init_metadyn_vars()
!------------------------------------------------------------------------
!
Few improvments of image parallelization algorithm for NEB and SMD (both potential energy and free-energy calculations): now it works for local file-systems also. Variables names conflicting with fortran keywords (target) have been changed. Clean-up of meta-dynamics code. C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3592 c92efa57-630b-4861-b058-cf58834340f0
2006-12-11 22:51:54 +08:00
USE input_parameters, ONLY : ncolvar_inp, &
g_amplitude_ => g_amplitude, &
fe_step_ => fe_step, &
fe_nstep_ => fe_nstep, &
sw_nstep_ => sw_nstep, &
eq_nstep_ => eq_nstep
USE control_flags, ONLY : lmetadyn, nstep
Extensive clean-up and reorganisation of meta-dynamics. The algorithm implemented is the one described in PRL 92, 17061 (2004) and, at present, only works at zero temperature. The restart files are now written in xml format and are saved ina sub-directory of the main "save" directory. C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2562 c92efa57-630b-4861-b058-cf58834340f0
2005-12-07 12:22:30 +08:00
!
IMPLICIT NONE
!
!
Added a specific card to set the collective variables used in meta-dynamics. This allowes for the possibility of setting constraints that are not collective variables. Example and documentation updated. C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3059 c92efa57-630b-4861-b058-cf58834340f0
2006-05-01 09:07:57 +08:00
ncolvar = ncolvar_inp
!
ALLOCATE( fe_step( ncolvar ) )
ALLOCATE( dfe_acc( ncolvar ) )
ALLOCATE( fe_grad( ncolvar ) )
ALLOCATE( new_target( ncolvar ) )
ALLOCATE( to_target( ncolvar ) )
Extensive clean-up and reorganisation of meta-dynamics. The algorithm implemented is the one described in PRL 92, 17061 (2004) and, at present, only works at zero temperature. The restart files are now written in xml format and are saved ina sub-directory of the main "save" directory. C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2562 c92efa57-630b-4861-b058-cf58834340f0
2005-12-07 12:22:30 +08:00
!
IF ( lmetadyn ) THEN
!
Added a specific card to set the collective variables used in meta-dynamics. This allowes for the possibility of setting constraints that are not collective variables. Example and documentation updated. C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3059 c92efa57-630b-4861-b058-cf58834340f0
2006-05-01 09:07:57 +08:00
ALLOCATE( gaussian_pos( ncolvar ) )
ALLOCATE( metadyn_history( ncolvar, nstep ) )
Extensive clean-up and reorganisation of meta-dynamics. The algorithm implemented is the one described in PRL 92, 17061 (2004) and, at present, only works at zero temperature. The restart files are now written in xml format and are saved ina sub-directory of the main "save" directory. C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2562 c92efa57-630b-4861-b058-cf58834340f0
2005-12-07 12:22:30 +08:00
!
END IF
!
fe_nstep = fe_nstep_
Clean-up of routines used for meta-dynamics and for the calculation of free-energy barriers. C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3382 c92efa57-630b-4861-b058-cf58834340f0
2006-09-13 02:28:57 +08:00
sw_nstep = sw_nstep_
Few improvments of image parallelization algorithm for NEB and SMD (both potential energy and free-energy calculations): now it works for local file-systems also. Variables names conflicting with fortran keywords (target) have been changed. Clean-up of meta-dynamics code. C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3592 c92efa57-630b-4861-b058-cf58834340f0
2006-12-11 22:51:54 +08:00
eq_nstep = eq_nstep_
Extensive clean-up and reorganisation of meta-dynamics. The algorithm implemented is the one described in PRL 92, 17061 (2004) and, at present, only works at zero temperature. The restart files are now written in xml format and are saved ina sub-directory of the main "save" directory. C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2562 c92efa57-630b-4861-b058-cf58834340f0
2005-12-07 12:22:30 +08:00
g_amplitude = g_amplitude_
Added a specific card to set the collective variables used in meta-dynamics. This allowes for the possibility of setting constraints that are not collective variables. Example and documentation updated. C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3059 c92efa57-630b-4861-b058-cf58834340f0
2006-05-01 09:07:57 +08:00
fe_step(:) = fe_step_(1:ncolvar)
Extensive clean-up and reorganisation of meta-dynamics. The algorithm implemented is the one described in PRL 92, 17061 (2004) and, at present, only works at zero temperature. The restart files are now written in xml format and are saved ina sub-directory of the main "save" directory. C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2562 c92efa57-630b-4861-b058-cf58834340f0
2005-12-07 12:22:30 +08:00
!
RETURN
!
END SUBROUTINE init_metadyn_vars
!
!------------------------------------------------------------------------
SUBROUTINE deallocate_metadyn_vars()
!------------------------------------------------------------------------
!
IF ( ALLOCATED( fe_step ) ) DEALLOCATE( fe_step )
IF ( ALLOCATED( dfe_acc ) ) DEALLOCATE( dfe_acc )
IF ( ALLOCATED( fe_grad ) ) DEALLOCATE( fe_grad )
IF ( ALLOCATED( new_target ) ) DEALLOCATE( new_target )
IF ( ALLOCATED( to_target ) ) DEALLOCATE( to_target )
IF ( ALLOCATED( metadyn_history ) ) DEALLOCATE( metadyn_history )
IF ( ALLOCATED( gaussian_pos ) ) DEALLOCATE( gaussian_pos )
!
RETURN
!
END SUBROUTINE deallocate_metadyn_vars
!
END MODULE metadyn_vars