mc_control.F

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!--------------------------------------------------------------------------------------------------!
!   CP2K: A general program to perform molecular dynamics simulations                              !
!   Copyright 2000-2024 CP2K developers group <https://cp2k.org>                                   !
!                                                                                                  !
!   SPDX-License-Identifier: GPL-2.0-or-later                                                      !
!--------------------------------------------------------------------------------------------------!
 
! **************************************************************************************************
!> \brief contains some general routines for dealing with the restart
!>      files and creating force_env for MC use
!> \par History
!>      none
!> \author MJM
! **************************************************************************************************
MODULE mc_control
   USE atomic_kind_types,               ONLY: get_atomic_kind
   USE cell_types,                      ONLY: cell_type,&
                                              get_cell
   USE cp_files,                        ONLY: close_file,&
                                              open_file
   USE cp_log_handling,                 ONLY: cp_logger_get_default_unit_nr
   USE cp_subsys_types,                 ONLY: cp_subsys_get,&
                                              cp_subsys_type
   USE f77_interface,                   ONLY: create_force_env,&
                                              destroy_force_env,&
                                              f_env_add_defaults,&
                                              f_env_rm_defaults,&
                                              f_env_type
   USE force_env_types,                 ONLY: force_env_get,&
                                              force_env_retain,&
                                              force_env_type
   USE global_types,                    ONLY: global_environment_type
   USE input_section_types,             ONLY: section_type
   USE kinds,                           ONLY: default_path_length,&
                                              default_string_length,&
                                              dp
   USE mc_misc,                         ONLY: mc_make_dat_file_new
   USE mc_types,                        ONLY: get_mc_molecule_info,&
                                              get_mc_par,&
                                              mc_input_file_type,&
                                              mc_molecule_info_type,&
                                              mc_simpar_type,&
                                              set_mc_par
   USE message_passing,                 ONLY: mp_comm_type,&
                                              mp_para_env_type
   USE molecule_kind_list_types,        ONLY: molecule_kind_list_type
   USE molecule_kind_types,             ONLY: atom_type,&
                                              get_molecule_kind,&
                                              molecule_kind_type
   USE parallel_rng_types,              ONLY: rng_stream_type
   USE particle_list_types,             ONLY: particle_list_type
   USE physcon,                         ONLY: angstrom
#include "../../base/base_uses.f90"
 
   IMPLICIT NONE
 
   PRIVATE
   ! *** Global parameters ***
 
   CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'mc_control'
 
   PUBLIC :: write_mc_restart, read_mc_restart, mc_create_force_env, &
             mc_create_bias_force_env
 
CONTAINS
 
! **************************************************************************************************
!> \brief writes the coordinates of the current step to a file that can
!>      be read in at the start of the next simulation
!> \param nnstep how many steps the simulation has run
!>
!>    Only use in serial.
!> \param mc_par the mc parameters for the force env
!> \param nchains ...
!> \param force_env the force environment to write the coords from
!> \author MJM
! **************************************************************************************************
   SUBROUTINE write_mc_restart(nnstep, mc_par, nchains, force_env)
 
      INTEGER, INTENT(IN)                                :: nnstep
      TYPE(mc_simpar_type), POINTER                      :: mc_par
      INTEGER, DIMENSION(:), INTENT(IN)                  :: nchains
      TYPE(force_env_type), POINTER                      :: force_env
 
      CHARACTER(len=*), PARAMETER                        :: routinen = 'write_mc_restart'
 
      CHARACTER(LEN=20)                                  :: ensemble
      CHARACTER(LEN=default_path_length)                 :: restart_file_name
      CHARACTER(LEN=default_string_length)               :: name
      INTEGER                                            :: handle, ichain, imol_type, iparticle, &
                                                            iunit, natom, nmol_types, nmolecule, &
                                                            nunits_tot, unit
      REAL(kind=dp)                                      :: temperature
      REAL(kind=dp), DIMENSION(1:3)                      :: abc
      TYPE(atom_type), DIMENSION(:), POINTER             :: atom_list
      TYPE(cell_type), POINTER                           :: cell
      TYPE(cp_subsys_type), POINTER                      :: subsys
      TYPE(molecule_kind_list_type), POINTER             :: molecule_kinds
      TYPE(molecule_kind_type), POINTER                  :: molecule_kind
      TYPE(particle_list_type), POINTER                  :: particles
 
      CALL timeset(routinen, handle)
 
      ! get some data from mc_par
      CALL get_mc_par(mc_par, restart_file_name=restart_file_name, temperature=temperature, &
                      ensemble=ensemble)
 
      ! open the file and write some simulation parameters
      CALL open_file(file_name=restart_file_name, unit_number=unit, &
                     file_action='WRITE', file_status='REPLACE')
 
      ! get the cell length and coordinates
      CALL force_env_get(force_env, cell=cell, subsys=subsys)
      CALL get_cell(cell, abc=abc)
      CALL cp_subsys_get(subsys, &
                         molecule_kinds=molecule_kinds, &
                         particles=particles)
 
      nunits_tot = SIZE(particles%els(:))
      IF (sum(nchains(:)) == 0) nunits_tot = 0
      WRITE (unit, *) nnstep
      WRITE (unit, *) temperature, nunits_tot
      WRITE (unit, *) ensemble
      WRITE (unit, *) nchains(:)
      WRITE (unit, '(3(F10.6,3X))') abc(1:3)*angstrom ! in angstroms
      WRITE (unit, *)
 
      ! can't do a simple particles%els%atomic_kind%element_symbol because
      ! of the classical force_env
      IF (nunits_tot .GT. 0) THEN
         nmol_types = SIZE(molecule_kinds%els(:))
         iparticle = 1
         DO imol_type = 1, nmol_types
            molecule_kind => molecule_kinds%els(imol_type)
            CALL get_molecule_kind(molecule_kind, atom_list=atom_list, &
                                   nmolecule=nmolecule, natom=natom)
            ! write the coordinates out
            DO ichain = 1, nmolecule
               DO iunit = 1, natom
                  CALL get_atomic_kind(atom_list(iunit)%atomic_kind, name=name)
                  WRITE (unit, '(1X,A,1X,3(F15.10,3X))') &
                     trim(adjustl(name)), &
                     particles%els(iparticle)%r(1:3)*angstrom
                  iparticle = iparticle + 1
               END DO
            END DO
         END DO
      END IF
 
      CALL close_file(unit_number=unit)
 
      ! end the timing
      CALL timestop(handle)
 
   END SUBROUTINE write_mc_restart
 
! **************************************************************************************************
!> \brief reads the input coordinates of the simulation from a file written above
!> \param mc_par the mc parameters for the force env
!> \param force_env the force environment to write the coords from
!> \param iw the unit to write an error message to, in case current
!>            simulation parameters don't match what's in the restart file
!> \param mc_nunits_tot ...
!> \param rng_stream the stream we pull random numbers from
!>
!>      Used in parallel.
!> \author MJM
! **************************************************************************************************
   SUBROUTINE read_mc_restart(mc_par, force_env, iw, mc_nunits_tot, rng_stream)
 
      TYPE(mc_simpar_type), POINTER                      :: mc_par
      TYPE(force_env_type), POINTER                      :: force_env
      INTEGER, INTENT(IN)                                :: iw
      INTEGER, INTENT(INOUT)                             :: mc_nunits_tot
      TYPE(rng_stream_type), INTENT(INOUT)               :: rng_stream
 
      CHARACTER(len=*), PARAMETER                        :: routinen = 'read_mc_restart'
 
      CHARACTER(5), ALLOCATABLE, DIMENSION(:)            :: atom_symbols
      CHARACTER(default_string_length), &
         DIMENSION(:, :), POINTER                        :: atom_names
      CHARACTER(LEN=20)                                  :: ensemble, mc_ensemble
      CHARACTER(LEN=default_path_length)                 :: dat_file, restart_file_name
      INTEGER                                            :: handle, i, ipart, iunit, nmol_types, &
                                                            nstart, nunits_tot, print_level, &
                                                            source, unit
      INTEGER, DIMENSION(:), POINTER                     :: nchains, nunits
      LOGICAL                                            :: ionode
      REAL(kind=dp)                                      :: mc_temp, rand, temperature
      REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :)        :: r
      REAL(kind=dp), DIMENSION(1:3)                      :: abc, box_length
      TYPE(cell_type), POINTER                           :: cell
      TYPE(cp_subsys_type), POINTER                      :: subsys
      TYPE(mc_input_file_type), POINTER                  :: mc_input_file
      TYPE(mc_molecule_info_type), POINTER               :: mc_molecule_info
      TYPE(mp_comm_type)                                 :: group
      TYPE(particle_list_type), POINTER                  :: particles
 
      CALL timeset(routinen, handle)
 
      ! get some stuff from the mc_par
      CALL get_mc_par(mc_par, restart_file_name=restart_file_name, temperature=mc_temp, &
                      ensemble=mc_ensemble, mc_molecule_info=mc_molecule_info, &
                      ionode=ionode, dat_file=dat_file, &
                      group=group, source=source, mc_input_file=mc_input_file)
      CALL get_mc_molecule_info(mc_molecule_info, nunits=nunits, &
                                nmol_types=nmol_types, atom_names=atom_names)
 
      ALLOCATE (nchains(1:nmol_types))
 
      ! currently a hack, printlevel should be intern to the print_keys
      print_level = 1
 
      IF (ionode) THEN
         ! open the file and read some simulation parameters
         CALL open_file(file_name=restart_file_name, unit_number=unit, &
                        file_action='READ', file_status='OLD')
 
         READ (unit, *) nstart
         READ (unit, *) temperature, nunits_tot
         READ (unit, *) ensemble
         READ (unit, *) nchains(1:nmol_types)
      END IF
      CALL group%bcast(nstart, source)
      CALL group%bcast(temperature, source)
      CALL group%bcast(nunits_tot, source)
      CALL group%bcast(ensemble, source)
      CALL group%bcast(nchains, source)
 
      ! do some checking
      IF (abs(temperature - mc_temp) .GT. 0.01e0_dp) THEN
         IF (ionode) THEN
            WRITE (iw, *) 'The temperature in the restart file is ', &
               'not the same as the input file.'
            WRITE (iw, *) 'Input file temperature =', mc_temp
            WRITE (iw, *) 'Restart file temperature =', temperature
         END IF
         cpabort("Temperature difference between restart and input")
      END IF
      IF (nunits_tot .NE. mc_nunits_tot) THEN
         IF (ionode) THEN
            WRITE (iw, *) 'The total number of units in the restart ', &
               'file is not the same as the input file.'
            WRITE (iw, *) 'Input file units =', mc_nunits_tot
            WRITE (iw, *) 'Restart file units =', nunits_tot
         END IF
         mc_nunits_tot = nunits_tot
      END IF
      IF (ensemble .NE. mc_ensemble) THEN
         IF (ionode) THEN
            WRITE (iw, *) 'The ensemble in the restart file is ', &
               'not the same as the input file.'
            WRITE (iw, *) 'Input file ensemble =', mc_ensemble
            WRITE (iw, *) 'Restart file ensemble =', ensemble
         END IF
         cpabort("Ensembles different between restart and input")
      END IF
 
      ! get the cell length and coordinates
      CALL force_env_get(force_env, cell=cell, subsys=subsys)
      CALL get_cell(cell, abc=abc)
      CALL cp_subsys_get(subsys, &
                         particles=particles)
 
      IF (ionode) THEN
         READ (unit, *) box_length(1:3) ! in angstroms
         READ (unit, *)
         box_length(1:3) = box_length(1:3)/angstrom ! convert to a.u.
      END IF
      CALL group%bcast(box_length, source)
      IF (abs(box_length(1) - abc(1)) .GT. 0.0001e0_dp .OR. &
          abs(box_length(2) - abc(2)) .GT. 0.0001e0_dp .OR. &
          abs(box_length(3) - abc(3)) .GT. 0.0001e0_dp) THEN
         IF (ionode) THEN
            WRITE (iw, *) 'The cell length in the restart file is ', &
               'not the same as the input file.'
            WRITE (iw, *) 'Input file cell length =', abc(1:3)*angstrom
            WRITE (iw, *) 'Restart file cell length =', box_length(1:3)*angstrom
         END IF
      END IF
 
      ! allocate the array holding the coordinates, and read in the coordinates,
      ! and write the dat file so we can make a new force_env
      IF (sum(nchains(:)) == 0) THEN
         ALLOCATE (r(3, nunits(1)))
         ALLOCATE (atom_symbols(nunits(1)))
 
         DO iunit = 1, nunits(1)
            r(1:3, iunit) = (/real(iunit, dp), real(iunit, dp), real(iunit, dp)/)
            atom_symbols(iunit) = atom_names(iunit, 1)
         END DO
 
         IF (ionode) THEN
            CALL mc_make_dat_file_new(r(:, :), atom_symbols, 0, &
                                      box_length(:), dat_file, nchains(:), mc_input_file)
            CALL close_file(unit_number=unit)
         END IF
      ELSE
         ALLOCATE (r(3, nunits_tot))
         ALLOCATE (atom_symbols(nunits_tot))
 
         IF (ionode) THEN
            DO ipart = 1, nunits_tot
               READ (unit, *) atom_symbols(ipart), r(1:3, ipart)
               r(1:3, ipart) = r(1:3, ipart)/angstrom
            END DO
 
            CALL close_file(unit_number=unit)
 
            CALL mc_make_dat_file_new(r(:, :), atom_symbols, nunits_tot, &
                                      box_length(:), dat_file, nchains(:), mc_input_file)
 
         END IF
      END IF
 
      CALL set_mc_par(mc_par, nstart=nstart)
 
      ! advance the random number sequence based on the restart step
      IF (ionode) THEN
         DO i = 1, nstart + 1
            rand = rng_stream%next()
         END DO
      END IF
 
      ! end the timing
      CALL timestop(handle)
 
      ! deallcoate
      DEALLOCATE (nchains)
      DEALLOCATE (r)
      DEALLOCATE (atom_symbols)
 
   END SUBROUTINE read_mc_restart
 
! **************************************************************************************************
!> \brief creates a force environment for any of the different kinds of
!>      MC simulations we can do (FIST, QS)
!> \param force_env the force environment to create
!> \param input_declaration ...
!> \param para_env ...
!> \param input_file_name ...
!> \param globenv_new the global environment parameters
!> \author MJM
!> \note   Suitable for parallel.
! **************************************************************************************************
   SUBROUTINE mc_create_force_env(force_env, input_declaration, para_env, input_file_name, &
                                  globenv_new)
 
      TYPE(force_env_type), POINTER                      :: force_env
      TYPE(section_type), POINTER                        :: input_declaration
      TYPE(mp_para_env_type), POINTER                    :: para_env
      CHARACTER(LEN=*), INTENT(IN)                       :: input_file_name
      TYPE(global_environment_type), OPTIONAL, POINTER   :: globenv_new
 
      INTEGER                                            :: f_env_id, ierr, output_unit
      TYPE(f_env_type), POINTER                          :: f_env
 
      output_unit = cp_logger_get_default_unit_nr()
      CALL create_force_env(f_env_id, &
                            input_declaration=input_declaration, &
                            input_path=input_file_name, &
                            output_unit=output_unit, &
                            mpi_comm=para_env)
 
      CALL f_env_add_defaults(f_env_id, f_env)
      force_env => f_env%force_env
      CALL force_env_retain(force_env)
      CALL f_env_rm_defaults(f_env)
      CALL destroy_force_env(f_env_id, ierr, .false.)
      IF (ierr /= 0) cpabort("mc_create_force_env: destroy_force_env failed")
 
      IF (PRESENT(globenv_new)) &
         CALL force_env_get(force_env, globenv=globenv_new)
 
   END SUBROUTINE mc_create_force_env
 
! **************************************************************************************************
!> \brief essentially copies the cell size and coordinates of one force env
!>      to another that we will use to bias some moves with
!> \param bias_env the force environment to create
!> \param r ...
!> \param atom_symbols ...
!> \param nunits_tot ...
!> \param para_env ...
!> \param box_length ...
!> \param nchains ...
!> \param input_declaration ...
!> \param mc_input_file ...
!> \param ionode ...
!> \author MJM
!> \note   Suitable for parallel.
! **************************************************************************************************
   SUBROUTINE mc_create_bias_force_env(bias_env, r, atom_symbols, nunits_tot, &
                                       para_env, box_length, nchains, input_declaration, mc_input_file, ionode)
 
      TYPE(force_env_type), POINTER                      :: bias_env
      REAL(dp), DIMENSION(:, :), INTENT(INOUT)           :: r
      CHARACTER(default_string_length), DIMENSION(:), &
         INTENT(IN)                                      :: atom_symbols
      INTEGER, INTENT(IN)                                :: nunits_tot
      TYPE(mp_para_env_type), POINTER                    :: para_env
      REAL(kind=dp), DIMENSION(1:3), INTENT(IN)          :: box_length
      INTEGER, DIMENSION(:), POINTER                     :: nchains
      TYPE(section_type), POINTER                        :: input_declaration
      TYPE(mc_input_file_type), POINTER                  :: mc_input_file
      LOGICAL, INTENT(IN)                                :: ionode
 
      IF (ionode) &
         CALL mc_make_dat_file_new(r(:, :), atom_symbols, nunits_tot, &
                                   box_length(:), 'bias_temp.dat', nchains(:), mc_input_file)
 
      CALL mc_create_force_env(bias_env, input_declaration, para_env, 'bias_temp.dat')
 
   END SUBROUTINE mc_create_bias_force_env
 
END MODULE mc_control