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!--------------------------------------------------------------------------------------------------!
! CP2K: A general program to perform molecular dynamics simulations !
! Copyright (C) 2000 - 2018 CP2K developers group !
!--------------------------------------------------------------------------------------------------!
! **************************************************************************************************
!> \brief Type for the canonical sampling through velocity rescaling
!> \author Teodoro Laino - 09.2007 University of Zurich [tlaino]
! **************************************************************************************************
MODULE csvr_system_types
USE bibliography, ONLY: Bussi2007,&
cite_reference
USE extended_system_types, ONLY: create_map_info_type,&
map_info_type,&
release_map_info_type
USE input_section_types, ONLY: section_vals_type,&
section_vals_val_get
USE kinds, ONLY: dp
USE parallel_rng_types, ONLY: GAUSSIAN,&
create_rng_stream,&
delete_rng_stream,&
next_rng_seed,&
rng_stream_type
USE simpar_types, ONLY: simpar_type
USE string_utilities, ONLY: compress
#include "./base/base_uses.f90"
IMPLICIT NONE
PRIVATE
PUBLIC :: csvr_system_type, &
csvr_init, &
csvr_dealloc, &
csvr_thermo_create
! **************************************************************************************************
TYPE csvr_thermo_type
INTEGER :: degrees_of_freedom
REAL(KIND=dp) :: nkt
REAL(KIND=dp) :: thermostat_energy
REAL(KIND=dp) :: region_kin_energy
TYPE(rng_stream_type), POINTER :: gaussian_rng_stream
END TYPE csvr_thermo_type
! **************************************************************************************************
TYPE csvr_system_type
INTEGER :: region, glob_num_csvr, loc_num_csvr
REAL(KIND=dp) :: tau_csvr, dt_fact
TYPE(csvr_thermo_type), POINTER :: nvt(:)
TYPE(map_info_type), POINTER :: map_info
END TYPE csvr_system_type
! *** Global parameters ***
CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'csvr_system_types'
CONTAINS
! **************************************************************************************************
!> \brief Initialize type for Canonical Sampling through Velocity Rescaling (CSVR)
!> \param csvr ...
!> \param simpar ...
!> \param section ...
!> \author Teodoro Laino [tlaino] 10.2007- University of Zurich
! **************************************************************************************************
SUBROUTINE csvr_init(csvr, simpar, section)
TYPE(csvr_system_type), POINTER :: csvr
TYPE(simpar_type), POINTER :: simpar
TYPE(section_vals_type), POINTER :: section
CHARACTER(LEN=*), PARAMETER :: routineN = 'csvr_init', routineP = moduleN//':'//routineN
NULLIFY (csvr%nvt)
NULLIFY (csvr%map_info)
csvr%loc_num_csvr = 0
csvr%glob_num_csvr = 0
csvr%dt_fact = 1.0_dp
CALL cite_reference(Bussi2007)
CALL section_vals_val_get(section, "TIMECON", r_val=csvr%tau_csvr)
! The CSVR library expects the tau_csv to be in unit of integration timestep
! if applied once.. divided by two if the process is applied both to the first
! and the second verlet step
csvr%tau_csvr = csvr%tau_csvr/(0.5_dp*simpar%dt)
CALL create_map_info_type(csvr%map_info)
END SUBROUTINE csvr_init
! **************************************************************************************************
!> \brief Initialize NVT type for CSVR thermostat
!> \param csvr ...
!> \author Teodoro Laino [tlaino] 10.2007- University of Zurich
! **************************************************************************************************
SUBROUTINE csvr_thermo_create(csvr)
TYPE(csvr_system_type), POINTER :: csvr
CHARACTER(LEN=*), PARAMETER :: routineN = 'csvr_thermo_create', &
routineP = moduleN//':'//routineN
CHARACTER(LEN=40) :: name
INTEGER :: i, ithermo, my_index
REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :, :) :: seed
REAL(KIND=dp), DIMENSION(3, 2) :: initial_seed, my_seed
CPASSERT(ASSOCIATED(csvr))
CPASSERT(.NOT. ASSOCIATED(csvr%nvt))
ALLOCATE (csvr%nvt(csvr%loc_num_csvr))
DO i = 1, csvr%loc_num_csvr
csvr%nvt(i)%thermostat_energy = 0.0_dp
NULLIFY (csvr%nvt(i)%gaussian_rng_stream)
END DO
! Initialize the gaussian stream random number
ALLOCATE (seed(3, 2, csvr%glob_num_csvr))
initial_seed = next_rng_seed()
seed(:, :, 1) = initial_seed
DO ithermo = 2, csvr%glob_num_csvr
seed(:, :, ithermo) = next_rng_seed(seed(:, :, ithermo-1))
END DO
! Update initial seed
initial_seed = next_rng_seed(seed(:, :, csvr%glob_num_csvr))
DO ithermo = 1, csvr%loc_num_csvr
my_index = csvr%map_info%index(ithermo)
my_seed = seed(:, :, my_index)
WRITE (UNIT=name, FMT="(A,I8)") "Wiener process for Thermostat #", my_index
CALL compress(name)
CALL create_rng_stream(rng_stream=csvr%nvt(ithermo)%gaussian_rng_stream, &
name=name, distribution_type=GAUSSIAN, extended_precision=.TRUE., &
seed=my_seed)
END DO
DEALLOCATE (seed)
END SUBROUTINE csvr_thermo_create
! **************************************************************************************************
!> \brief Deallocate type for CSVR thermostat
!> \param csvr ...
!> \author Teodoro Laino [tlaino] 10.2007- University of Zurich
! **************************************************************************************************
SUBROUTINE csvr_dealloc(csvr)
TYPE(csvr_system_type), POINTER :: csvr
CHARACTER(LEN=*), PARAMETER :: routineN = 'csvr_dealloc', routineP = moduleN//':'//routineN
IF (ASSOCIATED(csvr)) THEN
CALL csvr_thermo_dealloc(csvr%nvt)
CALL release_map_info_type(csvr%map_info)
DEALLOCATE (csvr)
ENDIF
END SUBROUTINE csvr_dealloc
! **************************************************************************************************
!> \brief Deallocate NVT type for CSVR thermostat
!> \param nvt ...
!> \author Teodoro Laino [tlaino] 10.2007- University of Zurich
! **************************************************************************************************
SUBROUTINE csvr_thermo_dealloc(nvt)
TYPE(csvr_thermo_type), DIMENSION(:), POINTER :: nvt
CHARACTER(LEN=*), PARAMETER :: routineN = 'csvr_thermo_dealloc', &
routineP = moduleN//':'//routineN
INTEGER :: i
IF (ASSOCIATED(nvt)) THEN
DO i = 1, SIZE(nvt)
IF (ASSOCIATED(nvt(i)%gaussian_rng_stream)) THEN
CALL delete_rng_stream(nvt(i)%gaussian_rng_stream)
ENDIF
END DO
DEALLOCATE (nvt)
ENDIF
END SUBROUTINE csvr_thermo_dealloc
END MODULE csvr_system_types
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