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simpar_types.F
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simpar_types.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 Type for storing MD parameters
!> \author CJM
!> \author Teodoro Laino [tlaino] - University of Zurich - 10.2008
!> reorganization of the original routines/modules
! **************************************************************************************************
MODULE simpar_types
USE kinds, ONLY: dp
#include "./base/base_uses.f90"
IMPLICIT NONE
PRIVATE
! **************************************************************************************************
!> \brief Simulation parameter type for molecular dynamics
!> \par History
!> created [CJM]
!> \author Teodoro Laino [tlaino] - University of Zurich - 10.2008
!> reorganization of the original routines/modules
! **************************************************************************************************
TYPE simpar_type
INTEGER :: nsteps = -1
INTEGER :: max_steps = -1
REAL(KIND=dp) :: dt = -1.0_dp
REAL(KIND=dp) :: dt_fact = -1.0_dp
REAL(KIND=dp) :: dr_tol = -1.0_dp
REAL(KIND=dp) :: dsc_tol = -1.0_dp
REAL(KIND=dp) :: temp_ext = -1.0_dp
REAL(KIND=dp) :: temp_baro_ext = -1.0_dp
REAL(KIND=dp) :: temp_baro = -1.0_dp
REAL(KIND=dp) :: temp_tol = -1.0_dp
REAL(KIND=dp) :: temp_baro_tol = -1.0_dp
REAL(KIND=dp) :: p_ext = -1.0_dp
REAL(KIND=dp) :: cmass = -1.0_dp
REAL(KIND=dp) :: cmass_nph = -1.0_dp
REAL(KIND=dp) :: v0 = -1.0_dp
REAL(KIND=dp) :: e0 = -1.0_dp
REAL(KIND=dp) :: v_shock = -1.0_dp
REAL(KIND=dp) :: p0 = -1.0_dp
REAL(KIND=dp) :: f_annealing = -1.0_dp
REAL(KIND=dp) :: f_annealing_cell = -1.0_dp
REAL(KIND=dp) :: f_temperature_annealing = -1.0_dp
REAL(KIND=dp) :: gamma_nph = -1.0_dp
INTEGER :: ensemble = -1
LOGICAL :: constraint = .FALSE.
LOGICAL :: annealing = .FALSE.
LOGICAL :: annealing_cell = .FALSE.
LOGICAL :: temperature_annealing = .FALSE.
LOGICAL :: dump_lm = .FALSE.
LOGICAL :: angvel_zero = .FALSE.
LOGICAL :: variable_dt = .FALSE.
INTEGER :: nfree = -1, nfree_rot_transl = -1
INTEGER :: info_constraint = -1
INTEGER :: lagrange_multipliers = -1
REAL(KIND=dp) :: tau_cell = -1.0_dp
! Constraints Parameters
REAL(KIND=dp) :: shake_tol = -1.0_dp, roll_tol = -1.0_dp
! Langevin Parameters
REAL(KIND=dp) :: gamma = -1.0_dp
REAL(KIND=dp) :: noisy_gamma = -1.0_dp
REAL(KIND=dp) :: shadow_gamma = -1.0_dp
REAL(KIND=dp) :: var_w = -1.0_dp
! RESPA Parameters
LOGICAL :: multi_time_switch = .FALSE., do_respa = .FALSE.
INTEGER :: n_time_steps = -1
! SHELL parameters
REAL(KIND=dp) :: temp_sh_ext = -1.0_dp
REAL(KIND=dp) :: temp_sh_tol = -1.0_dp
LOGICAL :: temperature_per_kind = .FALSE.
LOGICAL :: scale_temperature_per_kind = .FALSE.
LOGICAL :: do_thermal_region = .FALSE.
! ADIABATIC parameters
REAL(KIND=dp) :: temp_slow = -1.0_dp
REAL(KIND=dp) :: temp_fast = -1.0_dp
REAL(KIND=dp) :: temp_tol_fast = -1.0_dp, temp_tol_slow = -1.0_dp
INTEGER :: n_resp_fast = -1
! Velocity softening Parameters
INTEGER :: soften_nsteps = -1
REAL(KIND=dp) :: soften_alpha = -1.0_dp
REAL(KIND=dp) :: soften_delta = -1.0_dp
! MD initialisation method
INTEGER :: initialization_method = -1
END TYPE simpar_type
PUBLIC :: simpar_type, &
create_simpar_type, &
release_simpar_type
CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'simpar_types'
CONTAINS
! **************************************************************************************************
!> \brief Creates the simulation parameters type
!> \param simpar ...
!> \author Teodoro Laino
! **************************************************************************************************
SUBROUTINE create_simpar_type(simpar)
TYPE(simpar_type), POINTER :: simpar
CPASSERT(.NOT. ASSOCIATED(simpar))
ALLOCATE (simpar)
END SUBROUTINE create_simpar_type
! **************************************************************************************************
!> \brief Releases the simulation parameters type
!> \param simpar ...
!> \author Teodoro Laino
! **************************************************************************************************
SUBROUTINE release_simpar_type(simpar)
TYPE(simpar_type), POINTER :: simpar
CPASSERT(ASSOCIATED(simpar))
DEALLOCATE (simpar)
END SUBROUTINE release_simpar_type
END MODULE simpar_types