mirror of https://gitlab.com/QEF/q-e.git
696 lines
18 KiB
Fortran
696 lines
18 KiB
Fortran
!
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! Copyright (C) 2002-2005 Quantum-ESPRESSO group
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! This file is distributed under the terms of the
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! GNU General Public License. See the file `License'
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! in the root directory of the present distribution,
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! or http://www.gnu.org/copyleft/gpl.txt .
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!
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#include "f_defs.h"
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!
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!----------------------------------------------------------------------------
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SUBROUTINE compute_fes_grads( N_in, N_fin, stat )
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!----------------------------------------------------------------------------
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!
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USE kinds, ONLY : DP
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USE input_parameters, ONLY : electron_damping, ekin_conv_thr, etot_conv_thr
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USE wave_base, ONLY : frice
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USE control_flags, ONLY : nomore, ldamped, tconvthrs, trane, ampre, &
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nbeg, tfor, taurdr, tnosep, ndr, isave
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USE metadyn_vars, ONLY : ncolvar, new_target, to_target, dfe_acc, &
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sw_nstep, fe_nstep, to_new_target
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USE path_variables, ONLY : pos, pes, grad_pes, &
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num_of_images, istep_path, pending_image
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USE constraints_module, ONLY : lagrange, target, &
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init_constraint, deallocate_constraint
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USE cell_base, ONLY : alat, at
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USE cp_main_variables, ONLY : nfi
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USE ions_base, ONLY : tau, nat, nsp, ityp, if_pos, sort_tau, &
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tau_srt, ind_srt
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USE path_formats, ONLY : scf_fmt, scf_fmt_para
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USE io_files, ONLY : prefix, outdir, iunpath, iunaxsf, &
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iunupdate, exit_file, iunexit
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USE constants, ONLY : bohr_radius_angs
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USE io_global, ONLY : stdout, ionode, ionode_id, meta_ionode
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USE mp_global, ONLY : inter_image_comm, intra_image_comm, &
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my_image_id, nimage, root
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USE mp, ONLY : mp_bcast, mp_barrier, mp_sum, mp_min
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USE check_stop, ONLY : check_stop_now
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USE input, ONLY : modules_setup
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USE xml_io_base, ONLY : check_restartfile
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USE path_io_routines, ONLY : new_image_init, get_new_image, &
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stop_other_images
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USE metadyn_base, ONLY : add_domain_potential
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USE metadyn_io, ONLY : write_axsf_file
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!
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IMPLICIT NONE
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!
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INTEGER, INTENT(IN) :: N_in, N_fin
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LOGICAL, INTENT(OUT) :: stat
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INTEGER :: image, iter
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CHARACTER(LEN=256) :: outdir_saved, filename
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LOGICAL :: file_exists, opnd
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LOGICAL :: tnosep_saved
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REAL(DP) :: tcpu
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REAL(DP), ALLOCATABLE :: tauout(:,:), fion(:,:)
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REAL(DP) :: etot
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CHARACTER(LEN=10) :: stage
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INTEGER :: fe_step0, sw_step0
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!
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CHARACTER(LEN=6), EXTERNAL :: int_to_char
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REAL(DP), EXTERNAL :: get_clock
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!
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!
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stat = .TRUE.
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!
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ALLOCATE( tauout( 3, nat ), fion( 3, nat ) )
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!
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! ... out positions are initialised to the input ones
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!
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tauout(:,:) = tau(:,:)
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!
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CALL flush_unit( iunpath )
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!
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IF ( meta_ionode ) THEN
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!
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filename = TRIM( prefix ) // "_" // &
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& TRIM( int_to_char( istep_path + 1 ) ) // ".axsf"
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!
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OPEN( UNIT = iunaxsf, &
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FILE = filename, STATUS = "UNKNOWN", ACTION = "WRITE" )
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!
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WRITE( UNIT = iunaxsf, FMT = '(" ANIMSTEPS ",I5)' ) num_of_images
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WRITE( UNIT = iunaxsf, FMT = '(" CRYSTAL ")' )
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WRITE( UNIT = iunaxsf, FMT = '(" PRIMVEC ")' )
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WRITE( UNIT = iunaxsf, FMT = '(3F14.10)' ) &
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at(1,1) * alat * bohr_radius_angs, &
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at(2,1) * alat * bohr_radius_angs, &
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at(3,1) * alat * bohr_radius_angs
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WRITE( UNIT = iunaxsf, FMT = '(3F14.10)' ) &
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at(1,2) * alat * bohr_radius_angs, &
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at(2,2) * alat * bohr_radius_angs, &
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at(3,2) * alat * bohr_radius_angs
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WRITE( UNIT = iunaxsf, FMT = '(3F14.10)' ) &
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at(1,3) * alat * bohr_radius_angs, &
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at(2,3) * alat * bohr_radius_angs, &
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at(3,3) * alat * bohr_radius_angs
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!
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END IF
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!
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outdir_saved = outdir
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!
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tnosep_saved = tnosep
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!
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! ... vectors pes and grad_pes are initalized to zero for all images on
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! ... all nodes: this is needed for the final mp_sum()
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!
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IF ( my_image_id == root ) THEN
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!
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grad_pes(:,:) = 0.D0
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!
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ELSE
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!
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grad_pes(:,N_in:N_fin) = 0.D0
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!
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END IF
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!
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! ... only the first cpu initializes the file needed by parallelization
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! ... among images
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!
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IF ( meta_ionode ) CALL new_image_init( N_in, outdir_saved )
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!
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image = N_in + my_image_id
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!
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! ... all processes are syncronized (needed to have an ordered output)
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!
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CALL mp_barrier()
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!
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fes_loop: DO
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!
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! ... exit if available images are finished
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!
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IF ( image > N_fin ) EXIT fes_loop
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!
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pending_image = image
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!
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IF ( check_stop_now( iunpath ) ) THEN
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!
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stat = .FALSE.
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!
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! ... in case of parallelization on images a stop signal
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! ... is sent via the "EXIT" file
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!
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IF ( nimage > 1 ) CALL stop_other_images()
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!
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EXIT fes_loop
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!
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END IF
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!
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! ... calculation of the mean-force
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!
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tcpu = get_clock( 'CP' )
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!
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IF ( nimage > 1 ) THEN
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!
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WRITE( UNIT = iunpath, FMT = scf_fmt_para ) my_image_id, tcpu, image
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!
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ELSE
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!
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WRITE( UNIT = iunpath, FMT = scf_fmt ) tcpu, image
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!
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END IF
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!
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outdir = TRIM( outdir_saved ) // "/" // TRIM( prefix ) // "_" // &
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TRIM( int_to_char( image ) ) // "/"
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!
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! ... unit stdout is connected to the appropriate file
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!
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IF ( ionode ) THEN
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!
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INQUIRE( UNIT = stdout, OPENED = opnd )
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IF ( opnd ) CLOSE( UNIT = stdout )
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OPEN( UNIT = stdout, FILE = TRIM( outdir ) // 'CP.out', &
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STATUS = 'UNKNOWN', POSITION = 'APPEND' )
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!
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END IF
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!
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! ... initialization
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!
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CALL deallocate_modules_var()
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CALL deallocate_constraint()
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!
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CALL modules_setup()
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!
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filename = TRIM( outdir ) // "therm_average.restart"
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!
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INQUIRE( FILE = filename, EXIST = file_exists )
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!
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IF ( file_exists ) THEN
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!
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! ... we read the previous positions, the value of the accumulators,
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! ... and the number of steps already performed for this image from
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! ... a restart file
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!
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IF ( ionode ) THEN
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!
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OPEN( UNIT = 1000, FILE = filename )
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!
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READ( 1000, * ) stage
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READ( 1000, * ) tau(:,:)
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READ( 1000, * ) nomore
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READ( 1000, * ) to_target
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READ( 1000, * ) dfe_acc
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!
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CLOSE( UNIT = 1000 )
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!
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END IF
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!
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CALL mp_bcast( stage, ionode_id )
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CALL mp_bcast( tau, ionode_id )
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CALL mp_bcast( nomore, ionode_id )
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CALL mp_bcast( to_target, ionode_id )
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CALL mp_bcast( dfe_acc, ionode_id )
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!
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ELSE
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!
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! ... otherwise we use the output positions from the previous image
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!
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tau(:,:) = tauout(:,:)
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!
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stage = 'tobedone'
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!
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END IF
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!
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CALL sort_tau( tau_srt, ind_srt, tau, ityp, nat, nsp )
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!
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CALL init_constraint( nat, tau, ityp, 1.D0 )
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!
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fe_step0 = 0
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sw_step0 = 0
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!
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SELECT CASE( stage )
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CASE( 'done' )
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!
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! ... do nothing and recompute the average quantities
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!
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CASE( 'tobedone' )
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!
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new_target(:) = pos(:,image)
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!
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to_target(:) = ( new_target(:) - target(1:ncolvar) ) / DBLE( sw_nstep )
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!
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stage = 'switch'
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!
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dfe_acc = 0.D0
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!
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CASE( 'switch' )
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!
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dfe_acc = 0.D0
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!
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sw_step0 = nomore
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!
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CASE( 'mean-force' )
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!
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fe_step0 = nomore
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!
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CASE DEFAULT
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!
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CALL errore( 'compute_fes_grads', &
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'stage ' // TRIM( stage ) // ' unknown', 1 )
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!
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END SELECT
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!
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IF ( stage /= 'done' ) THEN
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!
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! ... first we do a wavefunctions optimisation to bring the system
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! ... on the BO surface
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!
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tconvthrs%ekin = ekin_conv_thr
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tconvthrs%derho = etot_conv_thr
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!
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taurdr = .TRUE.
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nfi = 0
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tnosep = .FALSE.
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tfor = .FALSE.
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!
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frice = electron_damping
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!
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tconvthrs%active = .TRUE.
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!
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IF ( check_restartfile( outdir, ndr ) ) THEN
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!
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WRITE( stdout, '(/,3X,"restarting from file",/)' )
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!
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nbeg = 0
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nomore = 50
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!
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ELSE
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!
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WRITE( stdout, '(/,3X,"restarting from scratch",/)' )
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!
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nbeg = -1
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nomore = 100
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trane = .TRUE.
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ampre = 0.02D0
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!
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END IF
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!
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isave = nomore
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!
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CALL init_run()
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!
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CALL cprmain( tauout, fion, etot )
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!
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tfor = .TRUE.
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tnosep = tnosep_saved
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!
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END IF
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!
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IF ( stage == 'switch' ) THEN
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!
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! ... first the collective variables are "adiabatically" changed to
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! ... the new vales by using MD without damping
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!
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WRITE( stdout, '(/,5X,"adiabatic switch of the system ", &
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& "to the new coarse-grained positions",/)' )
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!
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nfi = sw_step0
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nomore = sw_nstep
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isave = sw_nstep
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!
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frice = electron_damping
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!
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tconvthrs%active = .FALSE.
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to_new_target = .TRUE.
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!
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IF ( ldamped ) CALL reset_vel()
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!
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CALL cprmain( tauout, fion, etot )
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!
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stage = 'mean-force'
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!
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CALL write_restart( 'mean-force', 0 )
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!
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END IF
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!
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IF ( stage == 'mean-force' ) THEN
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!
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! ... then the free energy gradients are computed
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!
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WRITE( stdout, '(/,5X,"calculation of the mean force",/)' )
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!
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nfi = fe_step0
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nomore = fe_nstep
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isave = fe_nstep
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!
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IF ( ldamped ) THEN
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!
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frice = electron_damping
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!
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tconvthrs%active = .TRUE.
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!
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CALL reset_vel()
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!
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ELSE
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!
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frice = 0.D0
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!
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tconvthrs%active = .FALSE.
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!
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END IF
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!
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to_new_target = .FALSE.
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!
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CALL cprmain( tauout, fion, etot )
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!
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END IF
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!
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! ... the averages are computed here
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!
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IF ( ldamped ) THEN
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!
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! ... zero temperature case
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!
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grad_pes(:,image) = - lagrange(1:ncolvar)
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!
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ELSE
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!
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! ... finite temperature case
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!
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grad_pes(:,image) = dfe_acc(:) / DBLE( fe_nstep )
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!
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END IF
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!
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IF ( ionode ) THEN
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!
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! ... the restart file is written here
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!
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CALL write_restart( 'done', 0 )
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!
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CALL write_axsf_file( image, tauout, 1.D0 )
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!
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END IF
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!
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! ... the new image is obtained
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!
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CALL get_new_image( image, outdir_saved )
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!
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CALL mp_bcast( image, ionode_id, intra_image_comm )
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!
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END DO fes_loop
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!
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CLOSE( UNIT = iunaxsf )
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!
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IF ( meta_ionode ) THEN
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!
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! ... when all the images are done the stage is changed from
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! ... 'done' to 'tobedone'
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!
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DO image = N_in, N_fin
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!
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outdir = TRIM( outdir_saved ) // TRIM( prefix ) // &
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"_" // TRIM( int_to_char( image ) ) // "/"
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!
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filename = TRIM( outdir ) // "therm_average.restart"
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!
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OPEN( UNIT = 1000, FILE = filename )
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!
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READ( 1000, * ) stage
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READ( 1000, * ) tauout(:,:)
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READ( 1000, * ) nomore
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READ( 1000, * ) to_target
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READ( 1000, * ) dfe_acc
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!
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CLOSE( UNIT = 1000 )
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!
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CALL write_restart( 'tobedone', 0 )
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!
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END DO
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!
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END IF
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!
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CALL add_domain_potential()
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!
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DEALLOCATE( tauout, fion )
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!
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outdir = outdir_saved
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!
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tnosep = tnosep_saved
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!
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IF ( nimage > 1 ) THEN
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!
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! ... grad_pes is communicated among "image" pools
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!
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CALL mp_sum( grad_pes(:,N_in:N_fin), inter_image_comm )
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!
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END IF
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!
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pending_image = 0
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!
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RETURN
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!
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CONTAINS
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!
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!------------------------------------------------------------------------
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SUBROUTINE write_restart( stage, nstep )
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!------------------------------------------------------------------------
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!
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CHARACTER(LEN=*), INTENT(IN) :: stage
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INTEGER, INTENT(IN) :: nstep
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!
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OPEN( UNIT = 1000, FILE = filename )
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!
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WRITE( 1000, * ) TRIM( stage )
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WRITE( 1000, * ) tauout(:,:)
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WRITE( 1000, * ) nstep
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WRITE( 1000, * ) to_target
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WRITE( 1000, * ) dfe_acc
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!
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CLOSE( UNIT = 1000 )
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!
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END SUBROUTINE write_restart
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!
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END SUBROUTINE compute_fes_grads
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!
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!----------------------------------------------------------------------------
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SUBROUTINE metadyn()
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!----------------------------------------------------------------------------
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!
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USE kinds, ONLY : DP
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USE input_parameters, ONLY : electron_damping, ekin_conv_thr, etot_conv_thr
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USE constraints_module, ONLY : target, lagrange
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USE cp_main_variables, ONLY : nfi
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USE wave_base, ONLY : frice
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USE control_flags, ONLY : nomore, ldamped, tconvthrs, tnosep, trane, &
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ampre, nbeg, tfor, taurdr, ndr, ndw, isave
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USE ions_base, ONLY : nat, nsp, ityp, if_pos
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USE io_global, ONLY : stdout
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USE io_files, ONLY : iunmeta, iunaxsf, outdir
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USE metadyn_vars, ONLY : ncolvar, fe_grad, new_target, to_target, &
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metadyn_fmt, to_new_target, fe_step, &
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metadyn_history, max_metadyn_iter, &
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first_metadyn_iter, fe_nstep, sw_nstep, &
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dfe_acc, etot_av, gaussian_pos
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USE metadyn_base, ONLY : add_gaussians, add_domain_potential, &
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evolve_collective_vars
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USE metadyn_io, ONLY : write_axsf_file, write_metadyn_restart
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USE io_global, ONLY : ionode
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USE xml_io_base, ONLY : restart_dir, check_restartfile
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USE basic_algebra_routines
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!
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IMPLICIT NONE
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!
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CHARACTER(LEN=256) :: dirname
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INTEGER :: iter
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REAL(DP), ALLOCATABLE :: tau(:,:)
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REAL(DP), ALLOCATABLE :: fion(:,:)
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REAL(DP) :: etot, norm_fe_grad
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LOGICAL :: do_first_scf
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LOGICAL :: tnosep_saved
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!
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!
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dirname = restart_dir( outdir, ndw )
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!
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ALLOCATE( tau( 3, nat ), fion( 3, nat ) )
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!
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tnosep_saved = tnosep
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!
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taurdr = .TRUE.
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nfi = 0
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tfor = .FALSE.
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!
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tconvthrs%ekin = ekin_conv_thr
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tconvthrs%derho = etot_conv_thr
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!
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IF ( nbeg == - 1 ) THEN
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!
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WRITE( stdout, '(/,3X,"restarting from scratch",/)' )
|
|
!
|
|
do_first_scf = .TRUE.
|
|
!
|
|
nomore = 200
|
|
trane = .TRUE.
|
|
ampre = 0.02D0
|
|
!
|
|
tnosep = .FALSE.
|
|
!
|
|
frice = electron_damping
|
|
!
|
|
tconvthrs%active = .TRUE.
|
|
!
|
|
ELSE IF ( check_restartfile( outdir, 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 )
|
|
!
|
|
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 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 = nomore
|
|
!
|
|
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( nomore )
|
|
!
|
|
END IF
|
|
!
|
|
IF ( ionode ) THEN
|
|
!
|
|
WRITE( UNIT = iunmeta, FMT = metadyn_fmt ) &
|
|
iter, 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()
|
|
!------------------------------------------------------------------------
|
|
!
|
|
USE ions_positions, ONLY : tau0, taum, taus, tausm
|
|
!
|
|
IMPLICIT NONE
|
|
!
|
|
!
|
|
taum(:,:) = tau0(:,:)
|
|
tausm(:,:) = taus(:,:)
|
|
!
|
|
RETURN
|
|
!
|
|
END SUBROUTINE reset_vel
|