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quantum-espresso/Modules/path_variables.f90

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NEB code reorganization. All the routines involved in "path" optimization are grouped into modules starting with "path_". The output has been slightly restyled. In the pwscf code (only) has been implemented a version of the string method (calculation='smd') in which the path is represented in Fourier components and the optimization procedure is done on these components (still to be optimized, but working). C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1119 c92efa57-630b-4861-b058-cf58834340f0
2004-08-18 23:53:01 +08:00
!
! Copyright (C) 2003-2004 PWSCF-FPMD-CPV 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 path_variables
!---------------------------------------------------------------------------
!
USE kinds, ONLY : DP
!
IMPLICIT NONE
!
SAVE
!
! ... "general" variables :
!
LOGICAL :: &
Several improvements of the string dynamics. Added a use_multistep input variable that allows fourier modes to be gradually included. Added a langevin opt_scheme in which the string performs a langevin dynamics in the path space. In the langevin scheme a canonical sampling of the initial and final configurations can also be done "on the fly" setting first_last_opt=.TRUE.. C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1373 c92efa57-630b-4861-b058-cf58834340f0
2004-10-13 16:18:15 +08:00
first_last_opt, &! .TRUE. if the first and the last image
! have to be optimized
conv_path, &! .TRUE. if "path" convergence has been
! achieved
path optimizations: added the possibility to write the prefix.save file (logical varible write_save) relative to each image (needed for post-processing). C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1290 c92efa57-630b-4861-b058-cf58834340f0
2004-09-15 20:35:54 +08:00
reset_vel, &! .TRUE. if velocities have to be reset at
Several improvements of the string dynamics. Added a use_multistep input variable that allows fourier modes to be gradually included. Added a langevin opt_scheme in which the string performs a langevin dynamics in the path space. In the langevin scheme a canonical sampling of the initial and final configurations can also be done "on the fly" setting first_last_opt=.TRUE.. C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1373 c92efa57-630b-4861-b058-cf58834340f0
2004-10-13 16:18:15 +08:00
! restart time
use_multistep, &! .TRUE. if multistep has to be used in smd
! optimization
path optimizations: added the possibility to write the prefix.save file (logical varible write_save) relative to each image (needed for post-processing). C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1290 c92efa57-630b-4861-b058-cf58834340f0
2004-09-15 20:35:54 +08:00
write_save ! .TRUE. if the save file has to be written
NEB code reorganization. All the routines involved in "path" optimization are grouped into modules starting with "path_". The output has been slightly restyled. In the pwscf code (only) has been implemented a version of the string method (calculation='smd') in which the path is represented in Fourier components and the optimization procedure is done on these components (still to be optimized, but working). C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1119 c92efa57-630b-4861-b058-cf58834340f0
2004-08-18 23:53:01 +08:00
INTEGER :: &
dim, &! dimension of the configuration space
num_of_images, &! number of images
path optimization: 1) cleanup of the output format (more informative) 2) some cleanup of internal routines 3) added a couple of input variables and changed the default value of ds from 1.5 to 1.0. BFGS optimization: 1) implemented a mixed BFGS + Murtag-Sargent update of the inverse hessian which is generally faster than the pure BFGS 2) trust_radius_max increased to 0.8 bohr 3) some cleanup of internal routines (C.S.) git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1414 c92efa57-630b-4861-b058-cf58834340f0
2004-11-03 17:53:12 +08:00
init_num_of_images, &! number of images used in the initial
! discretization (SMD only)
NEB code reorganization. All the routines involved in "path" optimization are grouped into modules starting with "path_". The output has been slightly restyled. In the pwscf code (only) has been implemented a version of the string method (calculation='smd') in which the path is represented in Fourier components and the optimization procedure is done on these components (still to be optimized, but working). C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1119 c92efa57-630b-4861-b058-cf58834340f0
2004-08-18 23:53:01 +08:00
deg_of_freedom, &! number of degrees of freedom
! ( dim - #( of fixed coordinates ) )
suspended_image ! last image for which scf has not been
! achieved
REAL (KIND=DP) :: &
path optimization: 1) cleanup of the output format (more informative) 2) some cleanup of internal routines 3) added a couple of input variables and changed the default value of ds from 1.5 to 1.0. BFGS optimization: 1) implemented a mixed BFGS + Murtag-Sargent update of the inverse hessian which is generally faster than the pure BFGS 2) trust_radius_max increased to 0.8 bohr 3) some cleanup of internal routines (C.S.) git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1414 c92efa57-630b-4861-b058-cf58834340f0
2004-11-03 17:53:12 +08:00
ds, &! the optimization step
NEB code reorganization. All the routines involved in "path" optimization are grouped into modules starting with "path_". The output has been slightly restyled. In the pwscf code (only) has been implemented a version of the string method (calculation='smd') in which the path is represented in Fourier components and the optimization procedure is done on these components (still to be optimized, but working). C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1119 c92efa57-630b-4861-b058-cf58834340f0
2004-08-18 23:53:01 +08:00
path_thr, &! convergence threshold
damp, &! damp coefficient
temp_req, &! required temperature
activation_energy, &! forward activatation energy
Fourier String Method Dynamics improved: the number of fourier modes used to represent the path are gradually included (starting from one up to num_of_images-2), so that the overall number of scf loops needed to reach convergence is considerably reduced (of a factor of 2-3). C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1339 c92efa57-630b-4861-b058-cf58834340f0
2004-09-27 17:17:48 +08:00
err_max, &! the largest error
NEB code reorganization. All the routines involved in "path" optimization are grouped into modules starting with "path_". The output has been slightly restyled. In the pwscf code (only) has been implemented a version of the string method (calculation='smd') in which the path is represented in Fourier components and the optimization procedure is done on these components (still to be optimized, but working). C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1119 c92efa57-630b-4861-b058-cf58834340f0
2004-08-18 23:53:01 +08:00
path_length ! lentgth of the path
LOGICAL :: &
lsteep_des, &! .TRUE. if minimization_scheme = "sd"
lquick_min, &! .TRUE. if minimization_scheme = "quick-min"
ldamped_dyn, &! .TRUE. if minimization_scheme = "damped-dyn"
Several improvements of the string dynamics. Added a use_multistep input variable that allows fourier modes to be gradually included. Added a langevin opt_scheme in which the string performs a langevin dynamics in the path space. In the langevin scheme a canonical sampling of the initial and final configurations can also be done "on the fly" setting first_last_opt=.TRUE.. C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1373 c92efa57-630b-4861-b058-cf58834340f0
2004-10-13 16:18:15 +08:00
lmol_dyn, &! .TRUE. if minimization_scheme = "mol-dyn"
llangevin ! .TRUE. if minimization_scheme = "langevin"
INTEGER :: &
NEB code reorganization. All the routines involved in "path" optimization are grouped into modules starting with "path_". The output has been slightly restyled. In the pwscf code (only) has been implemented a version of the string method (calculation='smd') in which the path is represented in Fourier components and the optimization procedure is done on these components (still to be optimized, but working). C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1119 c92efa57-630b-4861-b058-cf58834340f0
2004-08-18 23:53:01 +08:00
istep_path, &! iteration in the optimization procedure
Several improvements of the string dynamics. Added a use_multistep input variable that allows fourier modes to be gradually included. Added a langevin opt_scheme in which the string performs a langevin dynamics in the path space. In the langevin scheme a canonical sampling of the initial and final configurations can also be done "on the fly" setting first_last_opt=.TRUE.. C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1373 c92efa57-630b-4861-b058-cf58834340f0
2004-10-13 16:18:15 +08:00
nstep_path, &! maximum number of iterations
av_counter ! number of steps used to compute averages
NEB code reorganization. All the routines involved in "path" optimization are grouped into modules starting with "path_". The output has been slightly restyled. In the pwscf code (only) has been implemented a version of the string method (calculation='smd') in which the path is represented in Fourier components and the optimization procedure is done on these components (still to be optimized, but working). C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1119 c92efa57-630b-4861-b058-cf58834340f0
2004-08-18 23:53:01 +08:00
!
! ... "general" real space arrays
!
REAL (KIND=DP), ALLOCATABLE :: &
pes(:), &! the potential enrgy along the path
Several improvements of the string dynamics. Added a use_multistep input variable that allows fourier modes to be gradually included. Added a langevin opt_scheme in which the string performs a langevin dynamics in the path space. In the langevin scheme a canonical sampling of the initial and final configurations can also be done "on the fly" setting first_last_opt=.TRUE.. C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1373 c92efa57-630b-4861-b058-cf58834340f0
2004-10-13 16:18:15 +08:00
norm_tangent(:), &!
NEB code reorganization. All the routines involved in "path" optimization are grouped into modules starting with "path_". The output has been slightly restyled. In the pwscf code (only) has been implemented a version of the string method (calculation='smd') in which the path is represented in Fourier components and the optimization procedure is done on these components (still to be optimized, but working). C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1119 c92efa57-630b-4861-b058-cf58834340f0
2004-08-18 23:53:01 +08:00
error(:) ! the error from the true MEP
REAL (KIND=DP), ALLOCATABLE :: &
Several improvements of the string dynamics. Added a use_multistep input variable that allows fourier modes to be gradually included. Added a langevin opt_scheme in which the string performs a langevin dynamics in the path space. In the langevin scheme a canonical sampling of the initial and final configurations can also be done "on the fly" setting first_last_opt=.TRUE.. C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1373 c92efa57-630b-4861-b058-cf58834340f0
2004-10-13 16:18:15 +08:00
pos(:,:), &!
NEB code reorganization. All the routines involved in "path" optimization are grouped into modules starting with "path_". The output has been slightly restyled. In the pwscf code (only) has been implemented a version of the string method (calculation='smd') in which the path is represented in Fourier components and the optimization procedure is done on these components (still to be optimized, but working). C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1119 c92efa57-630b-4861-b058-cf58834340f0
2004-08-18 23:53:01 +08:00
grad_pes(:,:), &!
tangent(:,:) !
LOGICAL, ALLOCATABLE :: &
frozen(:) ! .TRUE. if the image or mode has not
! to be optimized
!
! ... "neb specific" variables :
!
LOGICAL, ALLOCATABLE :: &
climbing(:) ! .TRUE. if the image is required to climb
CHARACTER (LEN=20) :: &
CI_scheme ! Climbing Image scheme
INTEGER :: &
Emax_index ! index of the image with the highest energy
!
REAL (KIND=DP) :: &
k_max, &!
k_min, &!
Eref, &!
Emax, &!
Emin !
!
! ... real space arrays
!
REAL (KIND=DP), ALLOCATABLE :: &
elastic_grad(:), &!
k(:), &!
react_coord(:), &! the reaction coordinate (in bohr)
norm_grad(:) !
REAL (KIND=DP), ALLOCATABLE :: &
forgotten in the previous commit C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1522 c92efa57-630b-4861-b058-cf58834340f0
2004-12-21 23:46:58 +08:00
vel(:,:), &!
NEB code reorganization. All the routines involved in "path" optimization are grouped into modules starting with "path_". The output has been slightly restyled. In the pwscf code (only) has been implemented a version of the string method (calculation='smd') in which the path is represented in Fourier components and the optimization procedure is done on these components (still to be optimized, but working). C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1119 c92efa57-630b-4861-b058-cf58834340f0
2004-08-18 23:53:01 +08:00
grad(:,:), &!
forgotten in the previous commit C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1522 c92efa57-630b-4861-b058-cf58834340f0
2004-12-21 23:46:58 +08:00
lang(:,:), &! langevin random force
NEB code reorganization. All the routines involved in "path" optimization are grouped into modules starting with "path_". The output has been slightly restyled. In the pwscf code (only) has been implemented a version of the string method (calculation='smd') in which the path is represented in Fourier components and the optimization procedure is done on these components (still to be optimized, but working). C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1119 c92efa57-630b-4861-b058-cf58834340f0
2004-08-18 23:53:01 +08:00
pos_old(:,:), &!
grad_old(:,:) !
LOGICAL, ALLOCATABLE :: &
vel_zeroed(:) ! .TRUE. if the velocity of this image has
! been reset
!
! ... "smd specific" variables :
!
INTEGER :: &
num_of_modes ! number of modes
INTEGER :: &
Nft, &! number of discretization points in the
! discrete fourier transform
Nft_smooth ! smooth real-space grid
REAL (KIND=DP) :: &
ft_coeff ! normalization in fourier transformation
!
- more merging CP/FPMD - cleanups git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1412 c92efa57-630b-4861-b058-cf58834340f0
2004-11-02 00:43:29 +08:00
! ... Y. Kanai variabiles for combined smd/cp dynamics :
!
INTEGER, PARAMETER :: smx = 20 ! max number of images
INTEGER, PARAMETER :: smmi = 4 ! a parameter for polynomial interpolation
! # of replicas used for interpolation
LOGICAL :: &
smd_cp, &! regular CP calculation
smd_lm, &! String method w/ Lagrange Mult.
smd_opt, &! CP for 2 replicas, initial & final
smd_linr, &! linear interpolation
smd_polm, &! polynomial interpolation
smd_stcd
INTEGER :: &
smd_p, &! sm_p = 0 .. SM_P replica
smd_kwnp, &! # of points used in polm
smd_codfreq, &!
smd_forfreq, &! frequency of calculating Lag. Mul
smd_wfreq, &!
smd_lmfreq, &
smd_maxlm ! max_ite = # of such iteration allowed
REAL(KIND=DP) :: &
smd_tol, &! tolrance on const in terms of
! [alpha(k) - alpha(k-1)] - 1/sm_P
forgotten in the previous commit C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1522 c92efa57-630b-4861-b058-cf58834340f0
2004-12-21 23:46:58 +08:00
smd_ene_ini = 1.D0, &
smd_ene_fin = 1.D0
!
- more merging CP/FPMD - cleanups git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1412 c92efa57-630b-4861-b058-cf58834340f0
2004-11-02 00:43:29 +08:00
TYPE smd_ptr
forgotten in the previous commit C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1522 c92efa57-630b-4861-b058-cf58834340f0
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!
REAL(KIND=DP), POINTER :: d3(:,:)
!
- more merging CP/FPMD - cleanups git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1412 c92efa57-630b-4861-b058-cf58834340f0
2004-11-02 00:43:29 +08:00
END TYPE smd_ptr
!
NEB code reorganization. All the routines involved in "path" optimization are grouped into modules starting with "path_". The output has been slightly restyled. In the pwscf code (only) has been implemented a version of the string method (calculation='smd') in which the path is represented in Fourier components and the optimization procedure is done on these components (still to be optimized, but working). C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1119 c92efa57-630b-4861-b058-cf58834340f0
2004-08-18 23:53:01 +08:00
! ... real space arrays
!
REAL (KIND=DP), ALLOCATABLE :: &
pos_star(:,:), &!
pes_star(:), &!
Several improvements of the string dynamics. Added a use_multistep input variable that allows fourier modes to be gradually included. Added a langevin opt_scheme in which the string performs a langevin dynamics in the path space. In the langevin scheme a canonical sampling of the initial and final configurations can also be done "on the fly" setting first_last_opt=.TRUE.. C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1373 c92efa57-630b-4861-b058-cf58834340f0
2004-10-13 16:18:15 +08:00
grad_proj(:,:), &!
lang_proj(:,:), &! langevin random force
NEB code reorganization. All the routines involved in "path" optimization are grouped into modules starting with "path_". The output has been slightly restyled. In the pwscf code (only) has been implemented a version of the string method (calculation='smd') in which the path is represented in Fourier components and the optimization procedure is done on these components (still to be optimized, but working). C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1119 c92efa57-630b-4861-b058-cf58834340f0
2004-08-18 23:53:01 +08:00
grad_proj_star(:,:), &!
Several improvements of the string dynamics. Added a use_multistep input variable that allows fourier modes to be gradually included. Added a langevin opt_scheme in which the string performs a langevin dynamics in the path space. In the langevin scheme a canonical sampling of the initial and final configurations can also be done "on the fly" setting first_last_opt=.TRUE.. C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1373 c92efa57-630b-4861-b058-cf58834340f0
2004-10-13 16:18:15 +08:00
lang_proj_star(:,:) ! langevin random force
NEB code reorganization. All the routines involved in "path" optimization are grouped into modules starting with "path_". The output has been slightly restyled. In the pwscf code (only) has been implemented a version of the string method (calculation='smd') in which the path is represented in Fourier components and the optimization procedure is done on these components (still to be optimized, but working). C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1119 c92efa57-630b-4861-b058-cf58834340f0
2004-08-18 23:53:01 +08:00
!
! ... reciprocal space arrays
!
REAL (KIND=DP), ALLOCATABLE :: &
ft_pos(:,:), &!
Several improvements of the string dynamics. Added a use_multistep input variable that allows fourier modes to be gradually included. Added a langevin opt_scheme in which the string performs a langevin dynamics in the path space. In the langevin scheme a canonical sampling of the initial and final configurations can also be done "on the fly" setting first_last_opt=.TRUE.. C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1373 c92efa57-630b-4861-b058-cf58834340f0
2004-10-13 16:18:15 +08:00
ft_pes(:), &!
NEB code reorganization. All the routines involved in "path" optimization are grouped into modules starting with "path_". The output has been slightly restyled. In the pwscf code (only) has been implemented a version of the string method (calculation='smd') in which the path is represented in Fourier components and the optimization procedure is done on these components (still to be optimized, but working). C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1119 c92efa57-630b-4861-b058-cf58834340f0
2004-08-18 23:53:01 +08:00
ft_grad(:,:), &!
Several improvements of the string dynamics. Added a use_multistep input variable that allows fourier modes to be gradually included. Added a langevin opt_scheme in which the string performs a langevin dynamics in the path space. In the langevin scheme a canonical sampling of the initial and final configurations can also be done "on the fly" setting first_last_opt=.TRUE.. C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1373 c92efa57-630b-4861-b058-cf58834340f0
2004-10-13 16:18:15 +08:00
ft_lang(:,:), &! langevin random force
NEB code reorganization. All the routines involved in "path" optimization are grouped into modules starting with "path_". The output has been slightly restyled. In the pwscf code (only) has been implemented a version of the string method (calculation='smd') in which the path is represented in Fourier components and the optimization procedure is done on these components (still to be optimized, but working). C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1119 c92efa57-630b-4861-b058-cf58834340f0
2004-08-18 23:53:01 +08:00
norm_ft_grad(:), &!
ft_vel(:,:), &!
ft_pos_old(:,:), &!
ft_grad_old(:,:) !
REAL (KIND=DP), ALLOCATABLE :: &
ft_error(:) ! the error from the true MEP
LOGICAL, ALLOCATABLE :: &
ft_frozen(:) ! .TRUE. if the image or mode has not
! to be optimized
LOGICAL, ALLOCATABLE :: &
ft_vel_zeroed(:) ! .TRUE. if the velocity of this mode has
! been reset
!
CONTAINS
!
!----------------------------------------------------------------------
SUBROUTINE path_allocation( method )
!----------------------------------------------------------------------
!
IMPLICIT NONE
!
CHARACTER (LEN=*), INTENT(IN) :: method
!
!
SELECT CASE ( TRIM( method ) )
CASE( 'neb' )
!
ALLOCATE( pos( dim, num_of_images ) )
ALLOCATE( pos_old( dim, num_of_images ) )
!
ALLOCATE( vel( dim, num_of_images ) )
ALLOCATE( vel_zeroed( num_of_images ) )
!
ALLOCATE( grad( dim, num_of_images ) )
ALLOCATE( grad_old( dim, num_of_images ) )
ALLOCATE( grad_pes( dim, num_of_images ) )
ALLOCATE( tangent( dim, num_of_images ) )
!
ALLOCATE( react_coord( num_of_images ) )
ALLOCATE( norm_grad( num_of_images ) )
ALLOCATE( pes( num_of_images ) )
ALLOCATE( k( num_of_images ) )
ALLOCATE( error( num_of_images ) )
ALLOCATE( climbing( num_of_images ) )
ALLOCATE( frozen( num_of_images ) )
!
ALLOCATE( elastic_grad( dim ) )
!
CASE( 'smd' )
!
! ... real space arrays
!
Several improvements of the string dynamics. Added a use_multistep input variable that allows fourier modes to be gradually included. Added a langevin opt_scheme in which the string performs a langevin dynamics in the path space. In the langevin scheme a canonical sampling of the initial and final configurations can also be done "on the fly" setting first_last_opt=.TRUE.. C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1373 c92efa57-630b-4861-b058-cf58834340f0
2004-10-13 16:18:15 +08:00
ALLOCATE( pes( num_of_images ) )
ALLOCATE( norm_tangent( num_of_images ) )
NEB code reorganization. All the routines involved in "path" optimization are grouped into modules starting with "path_". The output has been slightly restyled. In the pwscf code (only) has been implemented a version of the string method (calculation='smd') in which the path is represented in Fourier components and the optimization procedure is done on these components (still to be optimized, but working). C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1119 c92efa57-630b-4861-b058-cf58834340f0
2004-08-18 23:53:01 +08:00
!
ALLOCATE( pos( dim, num_of_images ) )
ALLOCATE( grad_pes( dim, num_of_images ) )
ALLOCATE( grad_proj( dim, num_of_images ) )
Several improvements of the string dynamics. Added a use_multistep input variable that allows fourier modes to be gradually included. Added a langevin opt_scheme in which the string performs a langevin dynamics in the path space. In the langevin scheme a canonical sampling of the initial and final configurations can also be done "on the fly" setting first_last_opt=.TRUE.. C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1373 c92efa57-630b-4861-b058-cf58834340f0
2004-10-13 16:18:15 +08:00
ALLOCATE( tangent( dim, num_of_images ) )
NEB code reorganization. All the routines involved in "path" optimization are grouped into modules starting with "path_". The output has been slightly restyled. In the pwscf code (only) has been implemented a version of the string method (calculation='smd') in which the path is represented in Fourier components and the optimization procedure is done on these components (still to be optimized, but working). C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1119 c92efa57-630b-4861-b058-cf58834340f0
2004-08-18 23:53:01 +08:00
!
! ... real space "0:( Nft - 1 )" arrays
!
ALLOCATE( pes_star( 0:( Nft - 1 ) ) )
!
Fourier String Method Dynamics improved: the number of fourier modes used to represent the path are gradually included (starting from one up to num_of_images-2), so that the overall number of scf loops needed to reach convergence is considerably reduced (of a factor of 2-3). C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1339 c92efa57-630b-4861-b058-cf58834340f0
2004-09-27 17:17:48 +08:00
ALLOCATE( pos_star( dim, 0:( Nft - 1 ) ) )
Several improvements of the string dynamics. Added a use_multistep input variable that allows fourier modes to be gradually included. Added a langevin opt_scheme in which the string performs a langevin dynamics in the path space. In the langevin scheme a canonical sampling of the initial and final configurations can also be done "on the fly" setting first_last_opt=.TRUE.. C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1373 c92efa57-630b-4861-b058-cf58834340f0
2004-10-13 16:18:15 +08:00
ALLOCATE( grad_proj_star( dim, 0:( Nft - 1 ) ) )
NEB code reorganization. All the routines involved in "path" optimization are grouped into modules starting with "path_". The output has been slightly restyled. In the pwscf code (only) has been implemented a version of the string method (calculation='smd') in which the path is represented in Fourier components and the optimization procedure is done on these components (still to be optimized, but working). C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1119 c92efa57-630b-4861-b058-cf58834340f0
2004-08-18 23:53:01 +08:00
!
! ... reciprocal space arrays
!
ALLOCATE( ft_pes( ( Nft - 1 ) ) )
Fourier String Method Dynamics improved: the number of fourier modes used to represent the path are gradually included (starting from one up to num_of_images-2), so that the overall number of scf loops needed to reach convergence is considerably reduced (of a factor of 2-3). C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1339 c92efa57-630b-4861-b058-cf58834340f0
2004-09-27 17:17:48 +08:00
ALLOCATE( norm_ft_grad( ( Nft - 1 ) ) )
NEB code reorganization. All the routines involved in "path" optimization are grouped into modules starting with "path_". The output has been slightly restyled. In the pwscf code (only) has been implemented a version of the string method (calculation='smd') in which the path is represented in Fourier components and the optimization procedure is done on these components (still to be optimized, but working). C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1119 c92efa57-630b-4861-b058-cf58834340f0
2004-08-18 23:53:01 +08:00
ALLOCATE( ft_error( ( Nft - 1 ) ) )
ALLOCATE( ft_frozen( ( Nft - 1 ) ) )
ALLOCATE( ft_vel_zeroed( ( Nft - 1 ) ) )
!
Fourier String Method Dynamics improved: the number of fourier modes used to represent the path are gradually included (starting from one up to num_of_images-2), so that the overall number of scf loops needed to reach convergence is considerably reduced (of a factor of 2-3). C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1339 c92efa57-630b-4861-b058-cf58834340f0
2004-09-27 17:17:48 +08:00
ALLOCATE( ft_pos( dim, ( Nft - 1 ) ) )
Several improvements of the string dynamics. Added a use_multistep input variable that allows fourier modes to be gradually included. Added a langevin opt_scheme in which the string performs a langevin dynamics in the path space. In the langevin scheme a canonical sampling of the initial and final configurations can also be done "on the fly" setting first_last_opt=.TRUE.. C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1373 c92efa57-630b-4861-b058-cf58834340f0
2004-10-13 16:18:15 +08:00
ALLOCATE( ft_grad( dim, ( Nft - 1 ) ) )
NEB code reorganization. All the routines involved in "path" optimization are grouped into modules starting with "path_". The output has been slightly restyled. In the pwscf code (only) has been implemented a version of the string method (calculation='smd') in which the path is represented in Fourier components and the optimization procedure is done on these components (still to be optimized, but working). C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1119 c92efa57-630b-4861-b058-cf58834340f0
2004-08-18 23:53:01 +08:00
ALLOCATE( ft_vel( dim, ( Nft - 1 ) ) )
ALLOCATE( ft_pos_old( dim, ( Nft - 1 ) ) )
ALLOCATE( ft_grad_old( dim, ( Nft - 1 ) ) )
!
IF ( first_last_opt ) THEN
!
ALLOCATE( error( num_of_images ) )
ALLOCATE( frozen( num_of_images ) )
ALLOCATE( vel_zeroed( num_of_images ) )
ALLOCATE( norm_grad( num_of_images ) )
!
ALLOCATE( vel( dim, num_of_images ) )
ALLOCATE( grad( dim, num_of_images ) )
ALLOCATE( pos_old( dim, num_of_images ) )
ALLOCATE( grad_old( dim, num_of_images ) )
!
END IF
!
Several improvements of the string dynamics. Added a use_multistep input variable that allows fourier modes to be gradually included. Added a langevin opt_scheme in which the string performs a langevin dynamics in the path space. In the langevin scheme a canonical sampling of the initial and final configurations can also be done "on the fly" setting first_last_opt=.TRUE.. C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1373 c92efa57-630b-4861-b058-cf58834340f0
2004-10-13 16:18:15 +08:00
IF ( llangevin ) THEN
forgotten in the previous commit C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1522 c92efa57-630b-4861-b058-cf58834340f0
2004-12-21 23:46:58 +08:00
!
ALLOCATE( lang( dim, num_of_images ) )
Several improvements of the string dynamics. Added a use_multistep input variable that allows fourier modes to be gradually included. Added a langevin opt_scheme in which the string performs a langevin dynamics in the path space. In the langevin scheme a canonical sampling of the initial and final configurations can also be done "on the fly" setting first_last_opt=.TRUE.. C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1373 c92efa57-630b-4861-b058-cf58834340f0
2004-10-13 16:18:15 +08:00
!
ALLOCATE( lang_proj( dim, num_of_images ) )
!
ALLOCATE( lang_proj_star( dim, 0:( Nft - 1 ) ) )
!
ALLOCATE( ft_lang( dim, ( Nft - 1 ) ) )
!
END IF
!
NEB code reorganization. All the routines involved in "path" optimization are grouped into modules starting with "path_". The output has been slightly restyled. In the pwscf code (only) has been implemented a version of the string method (calculation='smd') in which the path is represented in Fourier components and the optimization procedure is done on these components (still to be optimized, but working). C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1119 c92efa57-630b-4861-b058-cf58834340f0
2004-08-18 23:53:01 +08:00
END SELECT
!
END SUBROUTINE path_allocation
!
!
!----------------------------------------------------------------------
SUBROUTINE path_deallocation( method )
!----------------------------------------------------------------------
!
IMPLICIT NONE
!
CHARACTER (LEN=*), INTENT(IN) :: method
!
!
SELECT CASE ( TRIM( method ) )
CASE( 'neb' )
!
IF ( ALLOCATED( pos ) ) DEALLOCATE( pos )
IF ( ALLOCATED( pos_old ) ) DEALLOCATE( pos_old )
IF ( ALLOCATED( vel ) ) DEALLOCATE( vel )
IF ( ALLOCATED( grad ) ) DEALLOCATE( grad )
IF ( ALLOCATED( grad_old ) ) DEALLOCATE( grad_old )
IF ( ALLOCATED( react_coord ) ) DEALLOCATE( react_coord )
IF ( ALLOCATED( norm_grad ) ) DEALLOCATE( norm_grad )
IF ( ALLOCATED( pes ) ) DEALLOCATE( pes )
IF ( ALLOCATED( grad_pes ) ) DEALLOCATE( grad_pes )
IF ( ALLOCATED( k ) ) DEALLOCATE( k )
IF ( ALLOCATED( elastic_grad ) ) DEALLOCATE( elastic_grad )
IF ( ALLOCATED( tangent ) ) DEALLOCATE( tangent )
IF ( ALLOCATED( error ) ) DEALLOCATE( error )
IF ( ALLOCATED( climbing ) ) DEALLOCATE( climbing )
IF ( ALLOCATED( frozen ) ) DEALLOCATE( frozen )
IF ( ALLOCATED( vel_zeroed ) ) DEALLOCATE( vel_zeroed )
!
CASE( 'smd' )
!
! ... "general" real space arrays
path optimization: 1) cleanup of the output format (more informative) 2) some cleanup of internal routines 3) added a couple of input variables and changed the default value of ds from 1.5 to 1.0. BFGS optimization: 1) implemented a mixed BFGS + Murtag-Sargent update of the inverse hessian which is generally faster than the pure BFGS 2) trust_radius_max increased to 0.8 bohr 3) some cleanup of internal routines (C.S.) git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1414 c92efa57-630b-4861-b058-cf58834340f0
2004-11-03 17:53:12 +08:00
!
NEB code reorganization. All the routines involved in "path" optimization are grouped into modules starting with "path_". The output has been slightly restyled. In the pwscf code (only) has been implemented a version of the string method (calculation='smd') in which the path is represented in Fourier components and the optimization procedure is done on these components (still to be optimized, but working). C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1119 c92efa57-630b-4861-b058-cf58834340f0
2004-08-18 23:53:01 +08:00
IF ( ALLOCATED( pes ) ) DEALLOCATE( pes )
Several improvements of the string dynamics. Added a use_multistep input variable that allows fourier modes to be gradually included. Added a langevin opt_scheme in which the string performs a langevin dynamics in the path space. In the langevin scheme a canonical sampling of the initial and final configurations can also be done "on the fly" setting first_last_opt=.TRUE.. C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1373 c92efa57-630b-4861-b058-cf58834340f0
2004-10-13 16:18:15 +08:00
IF ( ALLOCATED( norm_tangent ) ) DEALLOCATE( norm_tangent )
NEB code reorganization. All the routines involved in "path" optimization are grouped into modules starting with "path_". The output has been slightly restyled. In the pwscf code (only) has been implemented a version of the string method (calculation='smd') in which the path is represented in Fourier components and the optimization procedure is done on these components (still to be optimized, but working). C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1119 c92efa57-630b-4861-b058-cf58834340f0
2004-08-18 23:53:01 +08:00
!
IF ( ALLOCATED( pos ) ) DEALLOCATE( pos )
IF ( ALLOCATED( grad_pes ) ) DEALLOCATE( grad_pes )
IF ( ALLOCATED( grad_proj ) ) DEALLOCATE( grad_proj )
IF ( ALLOCATED( tangent ) ) DEALLOCATE( tangent )
!
! ... real space "0:( Nft - 1 )" arrays
!
IF ( ALLOCATED( pes_star ) ) DEALLOCATE( pes_star )
!
IF ( ALLOCATED( pos_star ) ) DEALLOCATE( pos_star )
Several improvements of the string dynamics. Added a use_multistep input variable that allows fourier modes to be gradually included. Added a langevin opt_scheme in which the string performs a langevin dynamics in the path space. In the langevin scheme a canonical sampling of the initial and final configurations can also be done "on the fly" setting first_last_opt=.TRUE.. C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1373 c92efa57-630b-4861-b058-cf58834340f0
2004-10-13 16:18:15 +08:00
IF ( ALLOCATED( grad_proj_star ) ) DEALLOCATE( grad_proj_star )
NEB code reorganization. All the routines involved in "path" optimization are grouped into modules starting with "path_". The output has been slightly restyled. In the pwscf code (only) has been implemented a version of the string method (calculation='smd') in which the path is represented in Fourier components and the optimization procedure is done on these components (still to be optimized, but working). C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1119 c92efa57-630b-4861-b058-cf58834340f0
2004-08-18 23:53:01 +08:00
!
! ... reciprocal space arrays
!
IF ( ALLOCATED( ft_pes ) ) DEALLOCATE( ft_pes )
IF ( ALLOCATED( norm_ft_grad ) ) DEALLOCATE( norm_ft_grad )
IF ( ALLOCATED( ft_error ) ) DEALLOCATE( ft_error )
IF ( ALLOCATED( ft_frozen ) ) DEALLOCATE( ft_frozen )
IF ( ALLOCATED( ft_vel_zeroed ) ) DEALLOCATE( ft_vel_zeroed )
!
IF ( ALLOCATED( ft_pos ) ) DEALLOCATE( ft_pos )
Several improvements of the string dynamics. Added a use_multistep input variable that allows fourier modes to be gradually included. Added a langevin opt_scheme in which the string performs a langevin dynamics in the path space. In the langevin scheme a canonical sampling of the initial and final configurations can also be done "on the fly" setting first_last_opt=.TRUE.. C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1373 c92efa57-630b-4861-b058-cf58834340f0
2004-10-13 16:18:15 +08:00
IF ( ALLOCATED( ft_grad ) ) DEALLOCATE( ft_grad )
NEB code reorganization. All the routines involved in "path" optimization are grouped into modules starting with "path_". The output has been slightly restyled. In the pwscf code (only) has been implemented a version of the string method (calculation='smd') in which the path is represented in Fourier components and the optimization procedure is done on these components (still to be optimized, but working). C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1119 c92efa57-630b-4861-b058-cf58834340f0
2004-08-18 23:53:01 +08:00
IF ( ALLOCATED( ft_vel ) ) DEALLOCATE( ft_vel )
IF ( ALLOCATED( ft_pos_old ) ) DEALLOCATE( ft_pos_old )
IF ( ALLOCATED( ft_grad_old ) ) DEALLOCATE( ft_grad_old )
!
IF ( first_last_opt ) THEN
!
Several improvements of the string dynamics. Added a use_multistep input variable that allows fourier modes to be gradually included. Added a langevin opt_scheme in which the string performs a langevin dynamics in the path space. In the langevin scheme a canonical sampling of the initial and final configurations can also be done "on the fly" setting first_last_opt=.TRUE.. C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1373 c92efa57-630b-4861-b058-cf58834340f0
2004-10-13 16:18:15 +08:00
IF ( ALLOCATED( pos_old ) ) DEALLOCATE( pos_old )
IF ( ALLOCATED( vel ) ) DEALLOCATE( vel )
IF ( ALLOCATED( grad ) ) DEALLOCATE( grad )
IF ( ALLOCATED( grad_old ) ) DEALLOCATE( grad_old )
IF ( ALLOCATED( norm_grad ) ) DEALLOCATE( norm_grad )
IF ( ALLOCATED( error ) ) DEALLOCATE( error )
IF ( ALLOCATED( frozen ) ) DEALLOCATE( frozen )
!
END IF
!
IF ( llangevin ) THEN
!
forgotten in the previous commit C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1522 c92efa57-630b-4861-b058-cf58834340f0
2004-12-21 23:46:58 +08:00
IF ( ALLOCATED( lang ) ) DEALLOCATE( lang )
Several improvements of the string dynamics. Added a use_multistep input variable that allows fourier modes to be gradually included. Added a langevin opt_scheme in which the string performs a langevin dynamics in the path space. In the langevin scheme a canonical sampling of the initial and final configurations can also be done "on the fly" setting first_last_opt=.TRUE.. C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1373 c92efa57-630b-4861-b058-cf58834340f0
2004-10-13 16:18:15 +08:00
IF ( ALLOCATED( lang_proj ) ) DEALLOCATE( lang_proj )
IF ( ALLOCATED( lang_proj_star ) ) DEALLOCATE( lang_proj_star )
IF ( ALLOCATED( ft_lang ) ) DEALLOCATE( ft_lang )
NEB code reorganization. All the routines involved in "path" optimization are grouped into modules starting with "path_". The output has been slightly restyled. In the pwscf code (only) has been implemented a version of the string method (calculation='smd') in which the path is represented in Fourier components and the optimization procedure is done on these components (still to be optimized, but working). C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1119 c92efa57-630b-4861-b058-cf58834340f0
2004-08-18 23:53:01 +08:00
!
END IF
!
END SELECT
!
END SUBROUTINE path_deallocation
!
END MODULE path_variables