mirror of https://gitlab.com/QEF/q-e.git
Metadynamics: first set of routines and variables removed
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6362 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
giannozz
parent
6f44485a5c
commit
548f4a2f2f
|
|
@ -492,232 +492,6 @@ SUBROUTINE compute_fes_grads( fii, lii, stat )
|
|||
!
|
||||
END SUBROUTINE compute_fes_grads
|
||||
!
|
||||
!----------------------------------------------------------------------------
|
||||
SUBROUTINE metadyn()
|
||||
!----------------------------------------------------------------------------
|
||||
!
|
||||
USE kinds, ONLY : DP
|
||||
USE input_parameters, ONLY : electron_damping, ekin_conv_thr, etot_conv_thr
|
||||
USE constraints_module, ONLY : constr_target, lagrange
|
||||
USE cp_main_variables, ONLY : nfi
|
||||
USE wave_base, ONLY : frice
|
||||
USE control_flags, ONLY : nomore, ldamped, tconvthrs, tnosep, trane, &
|
||||
ampre, nbeg, tfor, taurdr, ndr, ndw, isave
|
||||
USE ions_base, ONLY : nat, nsp, ityp, if_pos
|
||||
USE io_global, ONLY : stdout, ionode, ionode_id
|
||||
USE io_files, ONLY : iunmeta, iunaxsf, tmp_dir
|
||||
USE metadyn_vars, ONLY : ncolvar, fe_grad, new_target, to_target, &
|
||||
metadyn_fmt, to_new_target, fe_step, &
|
||||
metadyn_history, max_metadyn_iter, &
|
||||
first_metadyn_iter, fe_nstep, sw_nstep, &
|
||||
eq_nstep, dfe_acc, etot_av, gaussian_pos
|
||||
USE metadyn_base, ONLY : add_gaussians, add_domain_potential, &
|
||||
evolve_collective_vars
|
||||
USE metadyn_io, ONLY : write_axsf_file, write_metadyn_restart
|
||||
USE mp_global, ONLY : intra_image_comm
|
||||
USE xml_io_base, ONLY : restart_dir, check_restartfile
|
||||
USE time_step, ONLY : delt, set_time_step
|
||||
USE mp, ONLY : mp_bcast
|
||||
USE basic_algebra_routines
|
||||
!
|
||||
IMPLICIT NONE
|
||||
!
|
||||
CHARACTER(LEN=256) :: dirname
|
||||
INTEGER :: iter
|
||||
REAL(DP), ALLOCATABLE :: tau(:,:)
|
||||
REAL(DP), ALLOCATABLE :: fion(:,:)
|
||||
REAL(DP) :: etot, norm_fe_grad, delt_saved
|
||||
LOGICAL :: do_first_scf
|
||||
LOGICAL :: tnosep_saved
|
||||
!
|
||||
!
|
||||
dirname = restart_dir( tmp_dir, ndw )
|
||||
!
|
||||
ALLOCATE( tau( 3, nat ), fion( 3, nat ) )
|
||||
!
|
||||
tnosep_saved = tnosep
|
||||
!
|
||||
taurdr = .TRUE.
|
||||
nfi = 0
|
||||
tfor = .FALSE.
|
||||
!
|
||||
tconvthrs%ekin = ekin_conv_thr
|
||||
tconvthrs%derho = etot_conv_thr
|
||||
!
|
||||
delt_saved = delt
|
||||
!
|
||||
IF ( nbeg == - 1 ) THEN
|
||||
!
|
||||
WRITE( stdout, '(/,3X,"restarting from scratch",/)' )
|
||||
!
|
||||
do_first_scf = .TRUE.
|
||||
!
|
||||
nomore = 200
|
||||
trane = .TRUE.
|
||||
ampre = 0.02D0
|
||||
!
|
||||
tnosep = .FALSE.
|
||||
!
|
||||
tconvthrs%active = .TRUE.
|
||||
!
|
||||
! ... set a smaller value of time-step and a larger one for friction just
|
||||
! ... for the wavefunction optimisation
|
||||
!
|
||||
frice = MIN( 0.2D0, 2.D0*electron_damping )
|
||||
!
|
||||
delt = MAX( 4.D0, 0.5D0*delt )
|
||||
!
|
||||
CALL set_time_step( delt )
|
||||
!
|
||||
ELSE IF ( check_restartfile( tmp_dir, ndr ) ) THEN
|
||||
!
|
||||
WRITE( stdout, '(/,3X,"restarting from file",/)' )
|
||||
!
|
||||
do_first_scf = .FALSE.
|
||||
!
|
||||
nbeg = 0
|
||||
!
|
||||
END IF
|
||||
!
|
||||
isave = nomore
|
||||
!
|
||||
CALL init_run()
|
||||
!
|
||||
IF ( do_first_scf ) THEN
|
||||
!
|
||||
! ... first we bring the system on the BO surface
|
||||
!
|
||||
CALL cprmain( tau, fion, etot )
|
||||
!
|
||||
CALL set_time_step( delt_saved )
|
||||
!
|
||||
END IF
|
||||
!
|
||||
tfor = .TRUE.
|
||||
tnosep = tnosep_saved
|
||||
iter = first_metadyn_iter
|
||||
!
|
||||
metadyn_loop: DO
|
||||
!
|
||||
IF ( iter > 0 ) THEN
|
||||
!
|
||||
CALL add_gaussians( iter )
|
||||
!
|
||||
CALL add_domain_potential()
|
||||
!
|
||||
norm_fe_grad = norm( fe_grad )
|
||||
!
|
||||
CALL evolve_collective_vars( norm_fe_grad )
|
||||
!
|
||||
! ... the system is "adiabatically" moved to the new constr_target
|
||||
!
|
||||
WRITE( stdout, '(/,5X,"adiabatic switch of the system ", &
|
||||
& "to the new coarse-grained positions",/)' )
|
||||
!
|
||||
nfi = 0
|
||||
nomore = sw_nstep
|
||||
isave = nomore
|
||||
!
|
||||
tconvthrs%active = .FALSE.
|
||||
to_new_target = .TRUE.
|
||||
!
|
||||
frice = electron_damping
|
||||
!
|
||||
IF ( ldamped ) CALL reset_vel()
|
||||
!
|
||||
CALL cprmain( tau, fion, etot )
|
||||
!
|
||||
END IF
|
||||
!
|
||||
iter = iter + 1
|
||||
!
|
||||
metadyn_history(:,iter) = gaussian_pos(:)
|
||||
!
|
||||
IF ( ionode ) CALL write_axsf_file( iter, tau, 1.D0 )
|
||||
!
|
||||
WRITE( stdout, '(/,5X,"calculation of the mean force",/)' )
|
||||
!
|
||||
nfi = 0
|
||||
nomore = fe_nstep
|
||||
isave = fe_nstep
|
||||
!
|
||||
IF ( ldamped ) THEN
|
||||
!
|
||||
tconvthrs%active = .TRUE.
|
||||
!
|
||||
frice = electron_damping
|
||||
!
|
||||
CALL reset_vel()
|
||||
!
|
||||
ELSE
|
||||
!
|
||||
frice = 0.D0
|
||||
!
|
||||
END IF
|
||||
!
|
||||
to_new_target = .FALSE.
|
||||
!
|
||||
dfe_acc(:) = 0.D0
|
||||
!
|
||||
CALL cprmain( tau, fion, etot )
|
||||
!
|
||||
! ... the averages are computed here
|
||||
!
|
||||
IF ( ldamped ) THEN
|
||||
!
|
||||
! ... zero temperature case
|
||||
!
|
||||
etot_av = etot
|
||||
!
|
||||
fe_grad(:) = - lagrange(1:ncolvar)
|
||||
!
|
||||
ELSE
|
||||
!
|
||||
! ... finite temperature case
|
||||
!
|
||||
etot_av = etot_av / DBLE( nomore )
|
||||
!
|
||||
fe_grad(:) = dfe_acc(:) / DBLE( fe_nstep - eq_nstep )
|
||||
!
|
||||
END IF
|
||||
!
|
||||
! ... notice that etot_av and fe_grad have been computed, so far, by
|
||||
! ... ionode only: here we broadcast to all the other cpus
|
||||
!
|
||||
CALL mp_bcast( etot_av, ionode_id, intra_image_comm )
|
||||
CALL mp_bcast( fe_grad, ionode_id, intra_image_comm )
|
||||
!
|
||||
IF ( ionode ) THEN
|
||||
!
|
||||
WRITE( UNIT = iunmeta, FMT = metadyn_fmt ) &
|
||||
iter, constr_target(1:ncolvar), etot_av, gaussian_pos(:), fe_grad(:)
|
||||
!
|
||||
CALL flush_unit( iunmeta )
|
||||
CALL flush_unit( iunaxsf )
|
||||
!
|
||||
END IF
|
||||
!
|
||||
CALL write_metadyn_restart( dirname, iter, tau, etot_av, 1.D0 )
|
||||
!
|
||||
IF ( iter >= max_metadyn_iter ) EXIT metadyn_loop
|
||||
!
|
||||
END DO metadyn_loop
|
||||
!
|
||||
IF ( ionode ) THEN
|
||||
!
|
||||
CLOSE( UNIT = iunaxsf )
|
||||
CLOSE( UNIT = iunmeta )
|
||||
!
|
||||
END IF
|
||||
!
|
||||
tnosep = tnosep_saved
|
||||
!
|
||||
DEALLOCATE( tau, fion )
|
||||
!
|
||||
RETURN
|
||||
!
|
||||
END SUBROUTINE metadyn
|
||||
!
|
||||
!------------------------------------------------------------------------
|
||||
SUBROUTINE reset_vel()
|
||||
!------------------------------------------------------------------------
|
||||
|
|
|
|||
|
|
@ -20,7 +20,7 @@ PROGRAM main
|
|||
!
|
||||
USE input, ONLY : read_input_file, iosys_pseudo, iosys
|
||||
USE mp_global, ONLY : mp_startup
|
||||
USE control_flags, ONLY : lneb, lsmd, lmetadyn, program_name
|
||||
USE control_flags, ONLY : lneb, lsmd, program_name
|
||||
USE environment, ONLY : environment_start
|
||||
USE check_stop, ONLY : check_stop_init
|
||||
!
|
||||
|
|
|
|||
|
|
@ -33,7 +33,7 @@ MODULE input
|
|||
USE read_namelists_module, ONLY : read_namelists
|
||||
USE read_cards_module, ONLY : read_cards
|
||||
USE input_parameters, ONLY : calculation, title
|
||||
USE control_flags, ONLY : lneb, lpath, lwf, lmetadyn
|
||||
USE control_flags, ONLY : lneb, lpath, lwf
|
||||
USE printout_base, ONLY : title_ => title
|
||||
USE io_global, ONLY : meta_ionode, stdout
|
||||
USE xml_input, ONLY : xml_input_dump
|
||||
|
|
@ -62,8 +62,6 @@ MODULE input
|
|||
!
|
||||
lpath = lneb
|
||||
!
|
||||
lmetadyn = ( TRIM( calculation ) == 'metadyn' )
|
||||
!
|
||||
lwf = ( TRIM( calculation ) == 'cp-wf' )
|
||||
!
|
||||
! ... Set job title and print it on standard output
|
||||
|
|
@ -122,8 +120,7 @@ MODULE input
|
|||
SUBROUTINE iosys()
|
||||
!-------------------------------------------------------------------------
|
||||
!
|
||||
USE control_flags, ONLY : fix_dependencies, &
|
||||
lconstrain, lmetadyn
|
||||
USE control_flags, ONLY : fix_dependencies, lconstrain
|
||||
USE io_global, ONLY : meta_ionode, stdout
|
||||
USE ions_base, ONLY : nat, tau, ityp
|
||||
USE constraints_module, ONLY : init_constraint
|
||||
|
|
@ -154,8 +151,6 @@ MODULE input
|
|||
!
|
||||
IF ( lconstrain ) CALL init_constraint( nat, tau, ityp, 1.D0 )
|
||||
!
|
||||
IF ( lmetadyn ) CALL init_metadyn_vars()
|
||||
!
|
||||
! ... write to stdout input module information
|
||||
!
|
||||
CALL modules_info()
|
||||
|
|
@ -171,7 +166,7 @@ MODULE input
|
|||
USE io_global, ONLY : stdout
|
||||
USE autopilot, ONLY : auto_check
|
||||
USE autopilot, ONLY : restart_p
|
||||
USE control_flags, ONLY : lcoarsegrained, ldamped, lmetadyn
|
||||
USE control_flags, ONLY : lcoarsegrained, ldamped
|
||||
USE control_flags, ONLY : ndw_ => ndw, &
|
||||
ndr_ => ndr, &
|
||||
iprint_ => iprint, &
|
||||
|
|
@ -565,8 +560,6 @@ MODULE input
|
|||
!
|
||||
END SELECT
|
||||
!
|
||||
IF ( lmetadyn ) lcoarsegrained = .TRUE.
|
||||
|
||||
! ... Ions dynamics
|
||||
|
||||
tdampions_ = .FALSE.
|
||||
|
|
@ -788,8 +781,7 @@ MODULE input
|
|||
SUBROUTINE modules_setup()
|
||||
!-------------------------------------------------------------------------
|
||||
!
|
||||
USE control_flags, ONLY : lconstrain, lneb, lmetadyn, &
|
||||
tpre, thdyn, tksw
|
||||
USE control_flags, ONLY : lconstrain, lneb, tpre, thdyn, tksw
|
||||
|
||||
USE constants, ONLY : amu_au, pi
|
||||
!
|
||||
|
|
|
|||
|
|
@ -43,8 +43,6 @@ SUBROUTINE cpr_loop( nloop )
|
|||
!
|
||||
USE kinds, ONLY : DP
|
||||
USE ions_base, ONLY : nat
|
||||
USE control_flags, ONLY : lmetadyn
|
||||
USE metadyn_base, ONLY : metadyn_init
|
||||
!
|
||||
IMPLICIT NONE
|
||||
!
|
||||
|
|
@ -66,14 +64,6 @@ SUBROUTINE cpr_loop( nloop )
|
|||
CALL errore( ' cpr_loop ', ' nat less or equal 0 ', 1 )
|
||||
!
|
||||
END IF
|
||||
!
|
||||
IF ( lmetadyn ) THEN
|
||||
!
|
||||
CALL metadyn_init( 'CP', tau )
|
||||
!
|
||||
CALL metadyn()
|
||||
!
|
||||
ELSE
|
||||
!
|
||||
CALL init_run()
|
||||
!
|
||||
|
|
@ -83,8 +73,6 @@ SUBROUTINE cpr_loop( nloop )
|
|||
!
|
||||
END DO
|
||||
!
|
||||
END IF
|
||||
!
|
||||
CALL terminate_run()
|
||||
!
|
||||
DEALLOCATE( tau, fion )
|
||||
|
|
|
|||
|
|
@ -178,7 +178,6 @@ MODULE control_flags
|
|||
lbfgs =.FALSE., &! if .TRUE. the calc. is a relaxation based on BFGS
|
||||
lmd =.FALSE., &! if .TRUE. the calc. is a dynamics
|
||||
llang =.FALSE., &! if .TRUE. the calc. is Langevin dynamics
|
||||
lmetadyn=.FALSE., &! if .TRUE. the calc. is meta-dynamics
|
||||
lpath =.FALSE., &! if .TRUE. the calc. is a path optimizations
|
||||
lneb =.FALSE., &! if .TRUE. the calc. is NEB dynamics
|
||||
lsmd =.FALSE., &! if .TRUE. the calc. is string dynamics
|
||||
|
|
|
|||
|
|
@ -96,10 +96,9 @@ MODULE input_parameters
|
|||
CHARACTER(LEN=80) :: calculation = 'none'
|
||||
! Specify the type of the simulation
|
||||
! See below for allowed values
|
||||
CHARACTER(LEN=80) :: calculation_allowed(15)
|
||||
CHARACTER(LEN=80) :: calculation_allowed(12)
|
||||
DATA calculation_allowed / 'scf', 'nscf', 'relax', 'md', 'cp', &
|
||||
'vc-relax', 'vc-md', 'vc-cp', 'bands', 'neb', 'smd', &
|
||||
'cp-wf', 'fpmd', 'metadyn', 'fpmd-neb' /
|
||||
'vc-relax', 'vc-md', 'vc-cp', 'bands', 'neb', 'smd', 'cp-wf'/
|
||||
|
||||
CHARACTER(LEN=80) :: verbosity = 'default'
|
||||
! define the verbosity of the code output
|
||||
|
|
|
|||
|
|
@ -23,185 +23,6 @@ MODULE metadyn_base
|
|||
IMPLICIT NONE
|
||||
!
|
||||
CONTAINS
|
||||
!
|
||||
!------------------------------------------------------------------------
|
||||
SUBROUTINE metadyn_init( progname, tau )
|
||||
!------------------------------------------------------------------------
|
||||
!
|
||||
USE kinds, ONLY : DP
|
||||
USE input_parameters, ONLY : restart_mode
|
||||
USE constraints_module, ONLY : constr_target
|
||||
USE control_flags, ONLY : nstep, ndr
|
||||
USE constants, ONLY : bohr_radius_angs
|
||||
USE cell_base, ONLY : at, alat
|
||||
USE metadyn_vars, ONLY : ncolvar, g_amplitude, fe_step, &
|
||||
max_metadyn_iter, metadyn_fmt, &
|
||||
gaussian_pos, first_metadyn_iter
|
||||
USE metadyn_io, ONLY : read_metadyn_restart
|
||||
USE io_files, ONLY : tmp_dir, prefix, iunaxsf, &
|
||||
iunmeta, delete_if_present
|
||||
USE io_global, ONLY : stdout, ionode
|
||||
USE mp, ONLY : mp_bcast
|
||||
USE xml_io_base, ONLY : restart_dir
|
||||
!
|
||||
IMPLICIT NONE
|
||||
!
|
||||
CHARACTER(LEN=*), INTENT(IN) :: progname
|
||||
REAL(DP), INTENT(INOUT) :: tau(:,:)
|
||||
!
|
||||
CHARACTER(LEN=256) :: dirname
|
||||
CHARACTER(LEN=4) :: c_ncolvar
|
||||
CHARACTER(LEN=16) :: fe_step_fmt
|
||||
!
|
||||
CHARACTER(LEN=6), EXTERNAL :: int_to_char
|
||||
!
|
||||
!
|
||||
IF ( ncolvar < 1 ) &
|
||||
CALL errore( 'metadyn_init', &
|
||||
'number of collective variables must be at least 1', 1 )
|
||||
!
|
||||
c_ncolvar = int_to_char( ncolvar )
|
||||
!
|
||||
metadyn_fmt = '(I5,' // TRIM( c_ncolvar ) // '(2X,F10.5),2X,F14.8,' // &
|
||||
& TRIM( c_ncolvar ) // '(2X,F10.5),' // &
|
||||
& TRIM( c_ncolvar ) // '(2X,F10.7))'
|
||||
!
|
||||
IF ( nstep < 1 ) CALL errore( 'metadyn_init', 'nstep < 1', 1 )
|
||||
!
|
||||
max_metadyn_iter = nstep
|
||||
!
|
||||
IF ( restart_mode == 'from_scratch' ) THEN
|
||||
!
|
||||
IF ( ionode ) THEN
|
||||
!
|
||||
OPEN( UNIT = iunaxsf, &
|
||||
FILE = TRIM( prefix ) // ".axsf", STATUS = 'UNKNOWN' )
|
||||
!
|
||||
WRITE( UNIT = iunaxsf, &
|
||||
FMT = '(" ANIMSTEPS ",I5)' ) max_metadyn_iter
|
||||
!
|
||||
WRITE( UNIT = iunaxsf, FMT = '(" CRYSTAL ")' )
|
||||
WRITE( UNIT = iunaxsf, FMT = '(" PRIMVEC ")' )
|
||||
WRITE( UNIT = iunaxsf, FMT = '(3F14.10)' ) &
|
||||
at(1,1) * alat * bohr_radius_angs, &
|
||||
at(2,1) * alat * bohr_radius_angs, &
|
||||
at(3,1) * alat * bohr_radius_angs
|
||||
WRITE( UNIT = iunaxsf, FMT = '(3F14.10)' ) &
|
||||
at(1,2) * alat * bohr_radius_angs, &
|
||||
at(2,2) * alat * bohr_radius_angs, &
|
||||
at(3,2) * alat * bohr_radius_angs
|
||||
WRITE( UNIT = iunaxsf, FMT = '(3F14.10)' ) &
|
||||
at(1,3) * alat * bohr_radius_angs, &
|
||||
at(2,3) * alat * bohr_radius_angs, &
|
||||
at(3,3) * alat * bohr_radius_angs
|
||||
!
|
||||
END IF
|
||||
!
|
||||
CALL delete_if_present( TRIM( prefix ) // '.metadyn' )
|
||||
!
|
||||
IF ( ionode ) THEN
|
||||
!
|
||||
OPEN( UNIT = iunmeta, &
|
||||
FILE = TRIM( prefix ) // '.metadyn', STATUS = 'NEW' )
|
||||
!
|
||||
WRITE( iunmeta, '(2(2X,I5))' ) ncolvar, max_metadyn_iter
|
||||
WRITE( iunmeta, '(2(2X,F12.8))' ) g_amplitude
|
||||
!
|
||||
fe_step_fmt = '(' // TRIM( c_ncolvar ) // '(2X,F12.8))'
|
||||
!
|
||||
WRITE( iunmeta, fe_step_fmt ) fe_step(:)
|
||||
!
|
||||
END IF
|
||||
!
|
||||
first_metadyn_iter = 0
|
||||
!
|
||||
ELSE
|
||||
!
|
||||
! ... restarting from file
|
||||
!
|
||||
IF ( progname == 'PW' ) THEN
|
||||
!
|
||||
dirname = TRIM( tmp_dir ) // TRIM( prefix ) // '.save'
|
||||
!
|
||||
ELSE IF ( progname == 'CP' ) THEN
|
||||
!
|
||||
dirname = restart_dir( tmp_dir, ndr )
|
||||
!
|
||||
ELSE
|
||||
!
|
||||
CALL errore( 'metadyn_init', &
|
||||
'wrong calling program: ' // TRIM( progname ), 1 )
|
||||
!
|
||||
END IF
|
||||
!
|
||||
CALL read_metadyn_restart( dirname, tau, alat )
|
||||
!
|
||||
IF ( ionode ) THEN
|
||||
!
|
||||
OPEN( UNIT = iunaxsf, FILE = TRIM( prefix ) // ".axsf", &
|
||||
STATUS = 'UNKNOWN', ACTION = 'WRITE', POSITION = 'APPEND' )
|
||||
OPEN( UNIT = iunmeta, FILE = TRIM( prefix ) // '.metadyn', &
|
||||
STATUS = 'UNKNOWN', ACTION = 'WRITE', POSITION = 'APPEND' )
|
||||
!
|
||||
END IF
|
||||
!
|
||||
END IF
|
||||
!
|
||||
IF ( first_metadyn_iter == max_metadyn_iter ) THEN
|
||||
!
|
||||
WRITE( stdout, '(/,5X,"Simulation already completed",/)' )
|
||||
!
|
||||
CLOSE( UNIT = iunmeta, STATUS = 'KEEP' )
|
||||
!
|
||||
CALL stop_run( .FALSE. )
|
||||
!
|
||||
END IF
|
||||
!
|
||||
gaussian_pos(:) = constr_target(1:ncolvar)
|
||||
!
|
||||
RETURN
|
||||
!
|
||||
END SUBROUTINE metadyn_init
|
||||
!
|
||||
!------------------------------------------------------------------------
|
||||
SUBROUTINE add_gaussians( iter )
|
||||
!------------------------------------------------------------------------
|
||||
!
|
||||
USE metadyn_vars, ONLY : ncolvar, metadyn_history, fe_grad, fe_step, &
|
||||
dfe_acc, g_amplitude
|
||||
USE basic_algebra_routines
|
||||
!
|
||||
IMPLICIT NONE
|
||||
!
|
||||
INTEGER, INTENT(IN) :: iter
|
||||
!
|
||||
INTEGER :: i
|
||||
REAL(DP), ALLOCATABLE :: delta(:)
|
||||
!
|
||||
! ... history dependent term
|
||||
!
|
||||
IF ( iter == 1 ) RETURN
|
||||
!
|
||||
ALLOCATE( delta( ncolvar ) )
|
||||
!
|
||||
dfe_acc = 0.0_DP
|
||||
!
|
||||
DO i = 1, iter - 1
|
||||
!
|
||||
delta = metadyn_history(:,iter) - metadyn_history(:,i)
|
||||
!
|
||||
dfe_acc(:) = dfe_acc(:) + delta(:) / fe_step(:)**2 * &
|
||||
EXP( - SUM( delta(:)**2 / ( 2.0_DP*fe_step(:)**2 ) ) )
|
||||
!
|
||||
END DO
|
||||
!
|
||||
fe_grad(:) = fe_grad(:) - g_amplitude*dfe_acc(:)
|
||||
!
|
||||
DEALLOCATE( delta )
|
||||
!
|
||||
RETURN
|
||||
!
|
||||
END SUBROUTINE add_gaussians
|
||||
!
|
||||
!------------------------------------------------------------------------
|
||||
SUBROUTINE add_domain_potential()
|
||||
|
|
@ -261,52 +82,6 @@ MODULE metadyn_base
|
|||
END SUBROUTINE add_domain_potential
|
||||
!
|
||||
!------------------------------------------------------------------------
|
||||
SUBROUTINE evolve_collective_vars( norm_fe_grad )
|
||||
!------------------------------------------------------------------------
|
||||
!
|
||||
! ... the collective variables are evolved taking care of the
|
||||
! ... additional constraints imposed by the domain definition
|
||||
!
|
||||
USE constants, ONLY : eps32
|
||||
USE constraints_module, ONLY : constr_target
|
||||
USE metadyn_vars, ONLY : ncolvar, fe_grad, fe_step, new_target, &
|
||||
to_target, sw_nstep, gaussian_pos, &
|
||||
g_amplitude
|
||||
USE random_numbers, ONLY : randy
|
||||
!
|
||||
IMPLICIT NONE
|
||||
!
|
||||
REAL(DP), INTENT(IN) :: norm_fe_grad
|
||||
!
|
||||
INTEGER :: i
|
||||
REAL(DP) :: step
|
||||
!
|
||||
!
|
||||
IF ( norm_fe_grad < eps32 ) &
|
||||
CALL errore( 'evolve_collective_vars', 'norm( fe_grad ) = 0', 1 )
|
||||
!
|
||||
IF ( g_amplitude > 0.0_DP ) fe_grad(:) = fe_grad(:) / norm_fe_grad
|
||||
!
|
||||
DO i = 1, ncolvar
|
||||
!
|
||||
gaussian_pos(i) = constr_target(i) - fe_step(i)*fe_grad(i)
|
||||
!
|
||||
step = ( 1.0_DP + 0.5_DP*randy() )*fe_step(i)
|
||||
!
|
||||
new_target(i) = constr_target(i) - step*fe_grad(i)
|
||||
!
|
||||
END DO
|
||||
!
|
||||
CALL impose_domain_constraints()
|
||||
!
|
||||
to_target(:) = ( new_target(:) - &
|
||||
constr_target(1:ncolvar) ) / DBLE( sw_nstep )
|
||||
!
|
||||
RETURN
|
||||
!
|
||||
END SUBROUTINE evolve_collective_vars
|
||||
!
|
||||
!------------------------------------------------------------------------
|
||||
SUBROUTINE impose_domain_constraints()
|
||||
!------------------------------------------------------------------------
|
||||
!
|
||||
|
|
|
|||
|
|
@ -25,261 +25,9 @@ MODULE metadyn_io
|
|||
!
|
||||
PRIVATE
|
||||
!
|
||||
PUBLIC :: write_metadyn_restart, &
|
||||
read_metadyn_restart, &
|
||||
write_axsf_file
|
||||
PUBLIC :: write_axsf_file
|
||||
!
|
||||
CONTAINS
|
||||
!
|
||||
!------------------------------------------------------------------------
|
||||
SUBROUTINE write_metadyn_restart( dirname, iter, tau, energy, pos_unit )
|
||||
!------------------------------------------------------------------------
|
||||
!
|
||||
USE metadyn_vars, ONLY : ncolvar, max_metadyn_iter, g_amplitude, &
|
||||
gaussian_pos, fe_grad, fe_step
|
||||
USE constraints_module, ONLY : constr_target
|
||||
USE io_global, ONLY : ionode, ionode_id
|
||||
USE mp, ONLY : mp_bcast
|
||||
!
|
||||
IMPLICIT NONE
|
||||
!
|
||||
CHARACTER(LEN=*), INTENT(IN) :: dirname
|
||||
INTEGER, INTENT(IN) :: iter
|
||||
REAL(DP), INTENT(IN) :: tau(:,:)
|
||||
REAL(DP), INTENT(IN) :: energy
|
||||
REAL(DP), INTENT(IN) :: pos_unit
|
||||
!
|
||||
INTEGER :: i
|
||||
CHARACTER(LEN=256) :: filename, metadyn_dir
|
||||
INTEGER :: iunit, ierr
|
||||
!
|
||||
!
|
||||
IF ( ionode ) THEN
|
||||
!
|
||||
! ... look for an empty unit (only ionode needs it)
|
||||
!
|
||||
CALL iotk_free_unit( iunit, ierr )
|
||||
!
|
||||
END IF
|
||||
!
|
||||
CALL mp_bcast( ierr, ionode_id )
|
||||
!
|
||||
CALL errore( 'write_metadyn_restart', &
|
||||
'no free units to write the restart file', ierr )
|
||||
!
|
||||
! ... the restart information is written in a sub-directory of
|
||||
! .. the 'save' directory
|
||||
!
|
||||
CALL create_directory( dirname )
|
||||
!
|
||||
metadyn_dir = TRIM( dirname ) // '/meta-dynamics'
|
||||
!
|
||||
CALL create_directory( metadyn_dir )
|
||||
!
|
||||
filename = TRIM( metadyn_dir ) // '/' // "metadyn-descriptor.xml"
|
||||
!
|
||||
! ... only ionode writes the file
|
||||
!
|
||||
IF ( .NOT. ionode ) RETURN
|
||||
!
|
||||
! ... descriptor file
|
||||
!
|
||||
CALL iotk_open_write( iunit, FILE = filename, &
|
||||
ROOT = "METADYNAMICS", BINARY = .FALSE. )
|
||||
!
|
||||
CALL iotk_write_dat( iunit, &
|
||||
"NUM_OF_COLLECTIVE_VARIABLES", ncolvar )
|
||||
!
|
||||
CALL iotk_write_dat( iunit, &
|
||||
"NUM_OF_STEPS", max_metadyn_iter )
|
||||
!
|
||||
CALL iotk_write_attr( attr, "UNITS", "Hartree", FIRST = .TRUE. )
|
||||
CALL iotk_write_dat( iunit, &
|
||||
"GAUSSIAN_AMPLITUDE", g_amplitude, ATTR = attr )
|
||||
!
|
||||
CALL iotk_write_attr( attr, "UNITS", "depend on the" // &
|
||||
& "type of collective variables", FIRST = .TRUE. )
|
||||
CALL iotk_write_dat( iunit, "GAUSSIAN_SPREAD", fe_step(:), ATTR = attr )
|
||||
!
|
||||
CALL iotk_write_dat( iunit, "STEP", iter )
|
||||
!
|
||||
DO i = 1, iter
|
||||
!
|
||||
filename = 'iteration' // TRIM( iotk_index( i ) ) // '.xml'
|
||||
!
|
||||
CALL iotk_link( iunit, "ITERATION" // TRIM( iotk_index( i ) ), &
|
||||
filename, CREATE = .FALSE., BINARY = .FALSE. )
|
||||
!
|
||||
END DO
|
||||
!
|
||||
CALL iotk_close_write( iunit )
|
||||
!
|
||||
! ... information about the last step
|
||||
!
|
||||
filename = TRIM( metadyn_dir ) // '/' // &
|
||||
& 'iteration' // TRIM( iotk_index( iter ) ) // '.xml'
|
||||
!
|
||||
CALL iotk_open_write( iunit, FILE = filename, ROOT = 'iteration' // &
|
||||
& TRIM( iotk_index( iter ) ), BINARY = .FALSE. )
|
||||
!
|
||||
CALL iotk_write_begin( iunit, "IONS" )
|
||||
!
|
||||
CALL iotk_write_attr( attr, "UNITS", "Bohr", FIRST = .TRUE. )
|
||||
CALL iotk_write_empty( iunit, "UNITS_FOR_IONIC_POS", attr )
|
||||
!
|
||||
DO i = 1, SIZE( tau, DIM = 2 )
|
||||
!
|
||||
CALL iotk_write_attr( attr, "tau", tau(:,i)*pos_unit, FIRST = .TRUE. )
|
||||
CALL iotk_write_empty( iunit, &
|
||||
& "ATOM" // TRIM( iotk_index( i ) ), attr )
|
||||
!
|
||||
END DO
|
||||
!
|
||||
CALL iotk_write_end( iunit, "IONS" )
|
||||
!
|
||||
CALL iotk_write_dat( iunit, &
|
||||
"COLLECTIVE_VARIABLES", constr_target(1:ncolvar) )
|
||||
!
|
||||
CALL iotk_write_dat( iunit, "GAUSSIAN_CENTERS", gaussian_pos(:) )
|
||||
!
|
||||
CALL iotk_write_attr( attr, "UNITS", "Hartree", FIRST = .TRUE. )
|
||||
CALL iotk_write_dat( iunit, "POTENTIAL_ENERGY", energy, ATTR = attr )
|
||||
!
|
||||
CALL iotk_write_attr( attr, "UNITS", "Hartree / Bohr", FIRST = .TRUE. )
|
||||
CALL iotk_write_dat( iunit, &
|
||||
"POTENTIAL_OF_MEAN_FORCE", fe_grad(:), ATTR = attr )
|
||||
!
|
||||
CALL iotk_close_write( iunit )
|
||||
!
|
||||
RETURN
|
||||
!
|
||||
END SUBROUTINE write_metadyn_restart
|
||||
!
|
||||
!------------------------------------------------------------------------
|
||||
SUBROUTINE read_metadyn_restart( dirname, tau, pos_unit )
|
||||
!------------------------------------------------------------------------
|
||||
!
|
||||
USE metadyn_vars, ONLY : ncolvar, gaussian_pos, fe_grad, &
|
||||
metadyn_history, first_metadyn_iter
|
||||
USE constraints_module, ONLY : constr_target
|
||||
USE io_global, ONLY : ionode, ionode_id
|
||||
USE mp, ONLY : mp_bcast
|
||||
!
|
||||
IMPLICIT NONE
|
||||
!
|
||||
CHARACTER(LEN=*), INTENT(IN) :: dirname
|
||||
REAL(DP), INTENT(OUT) :: tau(:,:)
|
||||
REAL(DP), INTENT(IN) :: pos_unit
|
||||
!
|
||||
INTEGER :: ncolvar_in
|
||||
INTEGER :: i
|
||||
CHARACTER(LEN=256) :: filename, tag
|
||||
INTEGER :: iunit, ierr
|
||||
!
|
||||
!
|
||||
! ... look for an empty unit
|
||||
!
|
||||
IF ( ionode ) THEN
|
||||
!
|
||||
CALL iotk_free_unit( iunit, ierr )
|
||||
!
|
||||
CALL errore( 'read_metadyn_restart', &
|
||||
'no free units to read the restart file', ierr )
|
||||
!
|
||||
filename = TRIM( dirname ) // &
|
||||
& '/meta-dynamics/' // "metadyn-descriptor.xml"
|
||||
!
|
||||
! ... descriptor file
|
||||
!
|
||||
CALL iotk_open_read( iunit, FILE = filename, IERR = ierr )
|
||||
!
|
||||
END IF
|
||||
!
|
||||
CALL mp_bcast( ierr, ionode_id )
|
||||
!
|
||||
CALL errore( 'read_metadyn_restart', &
|
||||
'restart file ' // TRIM( filename ) // ' not found', ierr )
|
||||
!
|
||||
IF ( ionode ) THEN
|
||||
!
|
||||
CALL iotk_scan_dat( iunit, &
|
||||
"NUM_OF_COLLECTIVE_VARIABLES", ncolvar_in )
|
||||
!
|
||||
IF ( ncolvar_in == ncolvar ) THEN
|
||||
!
|
||||
ncolvar = ncolvar_in
|
||||
!
|
||||
ELSE
|
||||
!
|
||||
CALL errore( 'read_metadyn_restart', &
|
||||
'wrong number of collective variables', 1 )
|
||||
!
|
||||
END IF
|
||||
!
|
||||
CALL iotk_scan_dat( iunit, "STEP", first_metadyn_iter )
|
||||
!
|
||||
DO i = 1, first_metadyn_iter
|
||||
!
|
||||
tag = "ITERATION" // TRIM( iotk_index( i ) )
|
||||
!
|
||||
CALL iotk_scan_begin( iunit, TRIM( tag ) )
|
||||
!
|
||||
CALL iotk_scan_dat( iunit, &
|
||||
"GAUSSIAN_CENTERS", metadyn_history(:,i) )
|
||||
!
|
||||
CALL iotk_scan_end( iunit, TRIM( tag ) )
|
||||
!
|
||||
END DO
|
||||
!
|
||||
CALL iotk_close_read( iunit )
|
||||
!
|
||||
! ... information about the last step
|
||||
!
|
||||
CALL iotk_open_read( iunit, FILE = filename )
|
||||
!
|
||||
tag = "ITERATION" // TRIM( iotk_index( first_metadyn_iter ) )
|
||||
!
|
||||
CALL iotk_scan_begin( iunit, TRIM( tag ) )
|
||||
!
|
||||
CALL iotk_scan_begin( iunit, "IONS" )
|
||||
!
|
||||
DO i = 1, SIZE( tau, DIM = 2 )
|
||||
!
|
||||
CALL iotk_scan_empty( iunit, &
|
||||
"ATOM" // TRIM( iotk_index( i ) ), attr )
|
||||
CALL iotk_scan_attr( attr, "tau", tau(:,i) )
|
||||
!
|
||||
END DO
|
||||
!
|
||||
CALL iotk_scan_end( iunit, "IONS" )
|
||||
!
|
||||
CALL iotk_scan_dat( iunit, &
|
||||
"COLLECTIVE_VARIABLES", constr_target(1:ncolvar) )
|
||||
!
|
||||
CALL iotk_scan_dat( iunit, "GAUSSIAN_CENTERS", gaussian_pos(:) )
|
||||
CALL iotk_scan_dat( iunit, "POTENTIAL_OF_MEAN_FORCE", fe_grad(:) )
|
||||
!
|
||||
CALL iotk_scan_end( iunit, TRIM( tag ) )
|
||||
!
|
||||
CALL iotk_close_read( iunit )
|
||||
!
|
||||
! ... positions are converted to internal units
|
||||
!
|
||||
tau(:,:) = tau(:,:) / pos_unit
|
||||
!
|
||||
END IF
|
||||
!
|
||||
CALL mp_bcast( ncolvar, ionode_id )
|
||||
CALL mp_bcast( first_metadyn_iter, ionode_id )
|
||||
CALL mp_bcast( metadyn_history, ionode_id )
|
||||
CALL mp_bcast( tau, ionode_id )
|
||||
CALL mp_bcast( constr_target, ionode_id )
|
||||
CALL mp_bcast( gaussian_pos, ionode_id )
|
||||
CALL mp_bcast( fe_grad, ionode_id )
|
||||
!
|
||||
RETURN
|
||||
!
|
||||
END SUBROUTINE read_metadyn_restart
|
||||
!
|
||||
!------------------------------------------------------------------------
|
||||
SUBROUTINE write_axsf_file( image, tau, tau_units )
|
||||
|
|
|
|||
|
|
@ -9,9 +9,8 @@
|
|||
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
|
||||
! ... this module contains the variables necessary for the calculation of
|
||||
! ... free-energy barriers by means of the fourier string method
|
||||
!
|
||||
! ... code written by Carlo Sbraccia (2005)
|
||||
!
|
||||
|
|
@ -59,7 +58,7 @@ MODULE metadyn_vars
|
|||
fe_nstep_ => fe_nstep, &
|
||||
sw_nstep_ => sw_nstep, &
|
||||
eq_nstep_ => eq_nstep
|
||||
USE control_flags, ONLY : lmetadyn, nstep
|
||||
USE control_flags, ONLY : nstep
|
||||
!
|
||||
IMPLICIT NONE
|
||||
!
|
||||
|
|
@ -72,13 +71,6 @@ MODULE metadyn_vars
|
|||
ALLOCATE( new_target( ncolvar ) )
|
||||
ALLOCATE( to_target( ncolvar ) )
|
||||
!
|
||||
IF ( lmetadyn ) THEN
|
||||
!
|
||||
ALLOCATE( gaussian_pos( ncolvar ) )
|
||||
ALLOCATE( metadyn_history( ncolvar, nstep ) )
|
||||
!
|
||||
END IF
|
||||
!
|
||||
fe_nstep = fe_nstep_
|
||||
sw_nstep = sw_nstep_
|
||||
eq_nstep = eq_nstep_
|
||||
|
|
|
|||
|
|
@ -1487,8 +1487,7 @@ MODULE read_namelists_module
|
|||
CALL errore( sub_name, ' opt_scheme '''// &
|
||||
& TRIM( opt_scheme )//''' not allowed ', 1 )
|
||||
!
|
||||
IF ( calculation == 'neb' .OR. &
|
||||
calculation == 'smd' .OR. calculation == 'fpmd-neb' ) THEN
|
||||
IF ( calculation == 'neb' .OR. calculation == 'smd' ) THEN
|
||||
!
|
||||
IF ( phase_space == 'coarse-grained' ) THEN
|
||||
!
|
||||
|
|
@ -1702,14 +1701,6 @@ MODULE read_namelists_module
|
|||
!
|
||||
END IF
|
||||
!
|
||||
CASE ( 'fpmd-neb' )
|
||||
!
|
||||
! ... "path" optimizations using fpmd as scf engine
|
||||
!
|
||||
electron_dynamics = 'damp'
|
||||
ion_dynamics = 'none'
|
||||
cell_dynamics = 'none'
|
||||
!
|
||||
CASE ( 'smd' )
|
||||
!
|
||||
IF( prog == 'CP' ) THEN
|
||||
|
|
@ -1719,20 +1710,6 @@ MODULE read_namelists_module
|
|||
!
|
||||
END IF
|
||||
!
|
||||
CASE ( 'fpmd' )
|
||||
!
|
||||
! Compatibility with old FPMD
|
||||
!
|
||||
IF ( prog == 'PW' ) &
|
||||
CALL errore( sub_name, ' calculation ' // &
|
||||
& TRIM( calculation ) // ' not implemented ', 1 )
|
||||
!
|
||||
electron_dynamics = 'sd'
|
||||
ion_dynamics = 'none'
|
||||
cell_dynamics = 'none'
|
||||
!
|
||||
CASE( 'metadyn' )
|
||||
!
|
||||
CASE DEFAULT
|
||||
!
|
||||
CALL errore( sub_name,' calculation '// &
|
||||
|
|
@ -1766,9 +1743,6 @@ MODULE read_namelists_module
|
|||
tot_magnetization==1._dp ) )
|
||||
END IF
|
||||
!
|
||||
IF ( calculation == 'metadyn' .AND. &
|
||||
prog == 'CP' ) g_amplitude = g_amplitude / e2
|
||||
!
|
||||
RETURN
|
||||
!
|
||||
END SUBROUTINE
|
||||
|
|
@ -1839,11 +1813,6 @@ MODULE read_namelists_module
|
|||
CALL control_bcast( )
|
||||
CALL control_checkin( prog )
|
||||
!
|
||||
IF( TRIM( calculation ) == 'fpmd' .OR. TRIM( calculation ) == 'fpmd-neb' ) THEN
|
||||
CALL errore( ' read_namelists ', &
|
||||
& ' fpmd calculation no more supported, use cp instead ', 1 )
|
||||
END IF
|
||||
!
|
||||
! ... fixval changes some default values according to the value
|
||||
! ... of "calculation" read in CONTROL namelist
|
||||
!
|
||||
|
|
@ -1895,10 +1864,7 @@ MODULE read_namelists_module
|
|||
TRIM( calculation ) == 'vc-cp' .OR. &
|
||||
TRIM( calculation ) == 'smd' .OR. &
|
||||
TRIM( calculation ) == 'cp-wf' .OR. &
|
||||
TRIM( calculation ) == 'neb' .OR. &
|
||||
TRIM( calculation ) == 'fpmd' .OR. &
|
||||
TRIM( calculation ) == 'fpmd-neb' .OR. &
|
||||
TRIM( calculation ) == 'metadyn' ) READ( 5, ions, iostat = ios )
|
||||
TRIM( calculation ) == 'neb' ) READ( 5, ions, iostat = ios )
|
||||
!
|
||||
END IF
|
||||
CALL mp_bcast( ios, ionode_id )
|
||||
|
|
@ -1917,8 +1883,6 @@ MODULE read_namelists_module
|
|||
IF( TRIM( calculation ) == 'vc-relax' .OR. &
|
||||
TRIM( calculation ) == 'vc-cp' .OR. &
|
||||
TRIM( calculation ) == 'vc-md' .OR. &
|
||||
TRIM( calculation ) == 'fpmd' .OR. &
|
||||
TRIM( calculation ) == 'fpmd-neb' .OR. &
|
||||
TRIM( calculation ) == 'vc-md' ) THEN
|
||||
READ( 5, cell, iostat = ios )
|
||||
END IF
|
||||
|
|
|
|||
|
|
@ -358,7 +358,7 @@ SUBROUTINE compute_fes_grads( fii, lii, stat )
|
|||
END DO
|
||||
!
|
||||
! ... here the meta_ionode writes the axsf file for this iteration
|
||||
! ... by reading the postions from the restart-file
|
||||
! ... by reading the positions from the restart-file
|
||||
!
|
||||
filename = TRIM( prefix ) // "_" // &
|
||||
& TRIM( int_to_char( istep_path + 1 ) ) // ".axsf"
|
||||
|
|
@ -477,224 +477,6 @@ SUBROUTINE compute_fes_grads( fii, lii, stat )
|
|||
END SUBROUTINE compute_fes_grads
|
||||
!
|
||||
!----------------------------------------------------------------------------
|
||||
SUBROUTINE metadyn()
|
||||
!----------------------------------------------------------------------------
|
||||
!
|
||||
USE kinds, ONLY : DP
|
||||
USE constants, ONLY : eps8
|
||||
USE constraints_module, ONLY : constr_target
|
||||
USE ions_base, ONLY : tau
|
||||
USE cell_base, ONLY : alat
|
||||
USE io_files, ONLY : iunaxsf, iunmeta, prefix, tmp_dir
|
||||
USE metadyn_vars, ONLY : ncolvar, etot_av, fe_grad, metadyn_fmt, &
|
||||
to_new_target, metadyn_history, &
|
||||
max_metadyn_iter, first_metadyn_iter, &
|
||||
gaussian_pos
|
||||
USE metadyn_base, ONLY : add_gaussians, add_domain_potential, &
|
||||
evolve_collective_vars
|
||||
USE metadyn_io, ONLY : write_axsf_file, write_metadyn_restart
|
||||
USE io_global, ONLY : ionode, stdout
|
||||
USE basic_algebra_routines
|
||||
!
|
||||
IMPLICIT NONE
|
||||
!
|
||||
CHARACTER(LEN=256) :: dirname
|
||||
INTEGER :: iter
|
||||
REAL(DP) :: norm_fe_grad
|
||||
LOGICAL :: lfirst_scf = .TRUE.
|
||||
!
|
||||
!
|
||||
dirname = TRIM( tmp_dir ) // TRIM( prefix ) // '.save'
|
||||
!
|
||||
iter = first_metadyn_iter
|
||||
!
|
||||
metadyn_loop: DO
|
||||
!
|
||||
IF ( iter > 0 ) THEN
|
||||
!
|
||||
CALL add_gaussians( iter )
|
||||
!
|
||||
CALL add_domain_potential()
|
||||
!
|
||||
norm_fe_grad = norm( fe_grad )
|
||||
!
|
||||
CALL evolve_collective_vars( norm_fe_grad )
|
||||
!
|
||||
WRITE( stdout, '(/,5X,"adiabatic switch of the system ", &
|
||||
& "to the new coarse-grained positions",/)' )
|
||||
!
|
||||
! ... the system is "adiabatically" moved to the new constr_target
|
||||
!
|
||||
CALL move_to_target( lfirst_scf )
|
||||
!
|
||||
END IF
|
||||
!
|
||||
iter = iter + 1
|
||||
!
|
||||
metadyn_history(:,iter) = gaussian_pos(:)
|
||||
!
|
||||
IF ( ionode ) CALL write_axsf_file( iter, tau, alat )
|
||||
!
|
||||
WRITE( stdout, '(/,5X,"calculation of the mean force",/)' )
|
||||
!
|
||||
CALL free_energy_grad( lfirst_scf )
|
||||
!
|
||||
IF ( ionode ) THEN
|
||||
!
|
||||
WRITE( UNIT = iunmeta, FMT = metadyn_fmt ) &
|
||||
iter, constr_target(1:ncolvar), etot_av, gaussian_pos(:), fe_grad(:)
|
||||
!
|
||||
CALL flush_unit( iunmeta )
|
||||
CALL flush_unit( iunaxsf )
|
||||
!
|
||||
END IF
|
||||
!
|
||||
CALL write_metadyn_restart( dirname, iter, tau, etot_av, alat )
|
||||
!
|
||||
IF ( iter >= max_metadyn_iter ) EXIT metadyn_loop
|
||||
!
|
||||
END DO metadyn_loop
|
||||
!
|
||||
IF ( ionode ) THEN
|
||||
!
|
||||
CLOSE( UNIT = iunaxsf )
|
||||
CLOSE( UNIT = iunmeta )
|
||||
!
|
||||
END IF
|
||||
!
|
||||
RETURN
|
||||
!
|
||||
CONTAINS
|
||||
!
|
||||
!------------------------------------------------------------------------
|
||||
SUBROUTINE free_energy_grad( lfirst_scf )
|
||||
!------------------------------------------------------------------------
|
||||
!
|
||||
USE constants, ONLY : e2
|
||||
USE ener, ONLY : etot
|
||||
USE lsda_mod, ONLY : lsda
|
||||
USE control_flags, ONLY : ldamped, conv_ions, nstep
|
||||
USE metadyn_vars, ONLY : fe_nstep, eq_nstep, dfe_acc, etot_av
|
||||
USE constraints_module, ONLY : lagrange
|
||||
USE io_files, ONLY : tmp_dir, prefix, delete_if_present
|
||||
USE io_global, ONLY : ionode_id
|
||||
USE mp_global, ONLY : intra_image_comm
|
||||
USE mp, ONLY : mp_bcast
|
||||
!
|
||||
IMPLICIT NONE
|
||||
!
|
||||
LOGICAL, INTENT(INOUT) :: lfirst_scf
|
||||
!
|
||||
INTEGER :: i
|
||||
LOGICAL :: stat
|
||||
!
|
||||
!
|
||||
etot_av = 0.D0
|
||||
dfe_acc = 0.D0
|
||||
!
|
||||
IF ( lsda ) CALL reset_init_mag()
|
||||
!
|
||||
CALL delete_if_present( TRIM( tmp_dir ) // TRIM( prefix ) // '.md' )
|
||||
CALL delete_if_present( TRIM( tmp_dir ) // TRIM( prefix ) // '.bfgs' )
|
||||
CALL delete_if_present( TRIM( tmp_dir ) // TRIM( prefix ) // '.update' )
|
||||
!
|
||||
to_new_target = .FALSE.
|
||||
!
|
||||
nstep = fe_nstep
|
||||
!
|
||||
DO i = 1, fe_nstep
|
||||
!
|
||||
CALL electronic_scf( lfirst_scf, stat )
|
||||
!
|
||||
lfirst_scf = .FALSE.
|
||||
!
|
||||
IF ( .NOT. stat ) CALL stop_run( stat )
|
||||
!
|
||||
CALL move_ions()
|
||||
!
|
||||
IF ( ldamped .AND. conv_ions ) EXIT
|
||||
!
|
||||
END DO
|
||||
!
|
||||
! ... the averages are computed here and converted to Hartree
|
||||
!
|
||||
IF ( ldamped ) THEN
|
||||
!
|
||||
! ... zero temperature
|
||||
!
|
||||
etot_av = etot / e2
|
||||
!
|
||||
fe_grad(:) = - lagrange(1:ncolvar) / e2
|
||||
!
|
||||
ELSE
|
||||
!
|
||||
! ... finite temperature
|
||||
!
|
||||
etot_av = etot_av / DBLE( fe_nstep ) / e2
|
||||
!
|
||||
fe_grad(:) = dfe_acc(:) / DBLE( fe_nstep - eq_nstep ) / e2
|
||||
!
|
||||
END IF
|
||||
!
|
||||
! ... notice that etot_av and fe_grad have been computed, so far, by
|
||||
! ... ionode only: here we broadcast to all the other cpus
|
||||
!
|
||||
CALL mp_bcast( etot_av, ionode_id, intra_image_comm )
|
||||
CALL mp_bcast( fe_grad, ionode_id, intra_image_comm )
|
||||
!
|
||||
RETURN
|
||||
!
|
||||
END SUBROUTINE free_energy_grad
|
||||
!
|
||||
!------------------------------------------------------------------------
|
||||
SUBROUTINE move_to_target( lfirst_scf )
|
||||
!------------------------------------------------------------------------
|
||||
!
|
||||
USE metadyn_vars, ONLY : sw_nstep
|
||||
USE lsda_mod, ONLY : lsda
|
||||
USE control_flags, ONLY : ldamped, nstep
|
||||
USE io_files, ONLY : tmp_dir, prefix, delete_if_present
|
||||
!
|
||||
LOGICAL, INTENT(INOUT) :: lfirst_scf
|
||||
!
|
||||
INTEGER :: i
|
||||
LOGICAL :: stat, ldamped_saved
|
||||
!
|
||||
!
|
||||
ldamped_saved = ldamped
|
||||
!
|
||||
IF ( lsda ) CALL reset_init_mag()
|
||||
!
|
||||
CALL delete_if_present( TRIM( tmp_dir ) // TRIM( prefix ) // '.md' )
|
||||
CALL delete_if_present( TRIM( tmp_dir ) // TRIM( prefix ) // '.update' )
|
||||
!
|
||||
ldamped = .FALSE.
|
||||
!
|
||||
to_new_target = .TRUE.
|
||||
!
|
||||
nstep = sw_nstep
|
||||
!
|
||||
DO i = 1, sw_nstep
|
||||
!
|
||||
CALL electronic_scf( lfirst_scf, stat )
|
||||
!
|
||||
lfirst_scf = .FALSE.
|
||||
!
|
||||
IF ( .NOT. stat ) CALL stop_run( stat )
|
||||
!
|
||||
CALL move_ions()
|
||||
!
|
||||
END DO
|
||||
!
|
||||
ldamped = ldamped_saved
|
||||
!
|
||||
RETURN
|
||||
!
|
||||
END SUBROUTINE move_to_target
|
||||
!
|
||||
END SUBROUTINE metadyn
|
||||
!
|
||||
!----------------------------------------------------------------------------
|
||||
SUBROUTINE reset_init_mag()
|
||||
!----------------------------------------------------------------------------
|
||||
!
|
||||
|
|
|
|||
|
|
@ -503,7 +503,7 @@ SUBROUTINE electrons()
|
|||
conv_elec = .false.
|
||||
iter = 0
|
||||
CALL save_in_electrons( iter, dr2 )
|
||||
WRITE( stdout, * ) " NOW GO BACK TO REFINE HYBRID CALCULATION"
|
||||
WRITE( stdout,'(5x,"EXX: now go back to refine exchange calculation"
|
||||
WRITE( stdout, * ) fock0
|
||||
!
|
||||
GO TO 10
|
||||
|
|
@ -710,7 +710,7 @@ SUBROUTINE electrons()
|
|||
9062 FORMAT( ' - averaged Fock potential =',F17.8,' Ry' )
|
||||
9064 FORMAT( ' + Fock energy =',F17.8,' Ry' )
|
||||
9065 FORMAT( ' Hubbard energy =',F17.8,' Ry' )
|
||||
9066 FORMAT( ' dexx =',F17.8,' Ry' )
|
||||
9066 FORMAT( ' est. exchange err (dexx) =',F17.8,' Ry' )
|
||||
9067 FORMAT( ' one-center paw contrib. =',F17.8,' Ry' )
|
||||
9069 FORMAT( ' scf correction =',F17.8,' Ry' )
|
||||
9070 FORMAT( ' smearing contrib. (-TS) =',F17.8,' Ry' )
|
||||
|
|
|
|||
|
|
@ -1276,8 +1276,6 @@ CONTAINS
|
|||
|
||||
call stop_clock ('exx_div')
|
||||
|
||||
call print_clock ('exx_div')
|
||||
|
||||
return
|
||||
end function exx_divergence
|
||||
|
||||
|
|
|
|||
10
PW/input.f90
10
PW/input.f90
|
|
@ -166,7 +166,7 @@ SUBROUTINE iosys()
|
|||
lkpoint_dir_ => lkpoint_dir, &
|
||||
tqr_ => tqr, &
|
||||
io_level, ethr, lscf, lbfgs, lmd, lpath, lneb, &
|
||||
lsmd, ldamped, lbands, lmetadyn, llang, &
|
||||
lsmd, ldamped, lbands, llang, &
|
||||
lconstrain, lcoarsegrained, restart, twfcollect, &
|
||||
use_para_diag, llondon, nofrac, do_makov_payne
|
||||
!
|
||||
|
|
@ -318,7 +318,6 @@ SUBROUTINE iosys()
|
|||
!
|
||||
lscf = .FALSE.
|
||||
lmd = .FALSE.
|
||||
lmetadyn = .FALSE.
|
||||
lpath = .FALSE.
|
||||
lneb = .FALSE.
|
||||
lsmd = .FALSE.
|
||||
|
|
@ -495,11 +494,6 @@ SUBROUTINE iosys()
|
|||
lpath = .TRUE.
|
||||
lsmd = .TRUE.
|
||||
!
|
||||
CASE( 'metadyn' )
|
||||
!
|
||||
lscf = .TRUE.
|
||||
lmetadyn= .TRUE.
|
||||
!
|
||||
CASE DEFAULT
|
||||
!
|
||||
CALL errore( 'iosys', 'calculation ' // &
|
||||
|
|
@ -989,7 +983,7 @@ SUBROUTINE iosys()
|
|||
!
|
||||
END SELECT
|
||||
!
|
||||
lcoarsegrained = lmetadyn .OR. ( TRIM( phase_space ) == 'coarse-grained' )
|
||||
lcoarsegrained = ( TRIM( phase_space ) == 'coarse-grained' )
|
||||
!
|
||||
IF ( lcoarsegrained ) THEN
|
||||
!
|
||||
|
|
|
|||
20
PW/pwscf.f90
20
PW/pwscf.f90
|
|
@ -14,14 +14,12 @@ PROGRAM pwscf
|
|||
USE io_global, ONLY : stdout, ionode
|
||||
USE parameters, ONLY : ntypx, npk, lmaxx
|
||||
USE noncollin_module, ONLY : noncolin
|
||||
USE control_flags, ONLY : conv_elec, conv_ions, lpath, lmetadyn, &
|
||||
gamma_only
|
||||
USE control_flags, ONLY : conv_elec, conv_ions, lpath, gamma_only
|
||||
USE environment, ONLY : environment_start
|
||||
USE ions_base, ONLY : tau
|
||||
USE path_variables, ONLY : conv_path
|
||||
USE check_stop, ONLY : check_stop_init
|
||||
USE path_base, ONLY : initialize_path, search_mep
|
||||
USE metadyn_base, ONLY : metadyn_init
|
||||
USE path_io_routines, ONLY : io_path_start, path_summary
|
||||
USE mp_global, ONLY : nimage, mp_startup
|
||||
!
|
||||
|
|
@ -65,19 +63,6 @@ PROGRAM pwscf
|
|||
!
|
||||
ELSE
|
||||
!
|
||||
IF ( lmetadyn ) THEN
|
||||
!
|
||||
! ... meta-dynamics
|
||||
!
|
||||
CALL metadyn_init( 'PW', tau )
|
||||
!
|
||||
CALL setup ()
|
||||
CALL init_run()
|
||||
!
|
||||
CALL metadyn()
|
||||
!
|
||||
ELSE
|
||||
!
|
||||
#if defined (EXX)
|
||||
if(nimage>1) CALL io_path_start()
|
||||
CALL exx_loop()
|
||||
|
|
@ -107,11 +92,8 @@ PROGRAM pwscf
|
|||
CALL hinit1()
|
||||
!
|
||||
END DO main_loop
|
||||
!
|
||||
#endif
|
||||
!
|
||||
END IF
|
||||
!
|
||||
CALL stop_run( conv_ions )
|
||||
!
|
||||
END IF
|
||||
|
|
|
|||
Loading…
Reference in New Issue