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eip_environment.F
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eip_environment.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 Methods and functions on the EIP environment
!> \par History
!> 03.2006 initial create [tdk]
!> \author Thomas D. Kuehne ([email protected])
! **************************************************************************************************
MODULE eip_environment
USE atomic_kind_types, ONLY: atomic_kind_type,&
get_atomic_kind
USE cell_methods, ONLY: read_cell,&
write_cell
USE cell_types, ONLY: cell_release,&
cell_type,&
get_cell
USE cp_subsys_methods, ONLY: cp_subsys_create
USE cp_subsys_types, ONLY: cp_subsys_set,&
cp_subsys_type
USE distribution_1d_types, ONLY: distribution_1d_release,&
distribution_1d_type
USE distribution_methods, ONLY: distribute_molecules_1d
USE eip_environment_types, ONLY: eip_env_set,&
eip_environment_type
USE input_section_types, ONLY: section_vals_get_subs_vals,&
section_vals_type,&
section_vals_val_get
USE kinds, ONLY: default_string_length,&
dp
USE message_passing, ONLY: mp_para_env_type
USE molecule_kind_types, ONLY: molecule_kind_type,&
write_molecule_kind_set
USE molecule_types, ONLY: molecule_type
USE particle_methods, ONLY: write_fist_particle_coordinates,&
write_particle_distances,&
write_structure_data
USE particle_types, ONLY: particle_type
#include "./base/base_uses.f90"
IMPLICIT NONE
PRIVATE
! *** Global parameters ***
CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'eip_environment'
! *** Public subroutines ***
PUBLIC :: eip_init
CONTAINS
! **************************************************************************************************
!> \brief Initialize the eip environment
!> \param eip_env The eip environment to retain
!> \param root_section ...
!> \param para_env ...
!> \param force_env_section ...
!> \param subsys_section ...
!> \par History
!> 03.2006 initial create [tdk]
!> \author Thomas D. Kuehne ([email protected])
! **************************************************************************************************
SUBROUTINE eip_init(eip_env, root_section, para_env, force_env_section, &
subsys_section)
TYPE(eip_environment_type), POINTER :: eip_env
TYPE(section_vals_type), POINTER :: root_section
TYPE(mp_para_env_type), POINTER :: para_env
TYPE(section_vals_type), POINTER :: force_env_section, subsys_section
CHARACTER(len=*), PARAMETER :: routineN = 'eip_init'
INTEGER :: handle
LOGICAL :: use_ref_cell
REAL(KIND=dp), DIMENSION(3) :: abc
TYPE(cell_type), POINTER :: cell, cell_ref
TYPE(cp_subsys_type), POINTER :: subsys
TYPE(section_vals_type), POINTER :: cell_section, colvar_section, eip_section
CALL timeset(routineN, handle)
CPASSERT(ASSOCIATED(eip_env))
! nullifying pointers
NULLIFY (cell_section, colvar_section, eip_section, cell, cell_ref, &
subsys)
IF (.NOT. ASSOCIATED(subsys_section)) THEN
subsys_section => section_vals_get_subs_vals(force_env_section, "SUBSYS")
END IF
cell_section => section_vals_get_subs_vals(subsys_section, "CELL")
colvar_section => section_vals_get_subs_vals(subsys_section, "COLVAR")
eip_section => section_vals_get_subs_vals(force_env_section, "EIP")
CALL eip_env_set(eip_env=eip_env, eip_input=eip_section, &
force_env_input=force_env_section)
CALL read_cell(cell=cell, cell_ref=cell_ref, use_ref_cell=use_ref_cell, cell_section=cell_section, &
para_env=para_env)
CALL get_cell(cell=cell, abc=abc)
CALL write_cell(cell=cell, subsys_section=subsys_section)
CALL cp_subsys_create(subsys, para_env, root_section)
CALL eip_init_subsys(eip_env=eip_env, subsys=subsys, cell=cell, &
cell_ref=cell_ref, use_ref_cell=use_ref_cell, &
subsys_section=subsys_section)
CALL cell_release(cell)
CALL cell_release(cell_ref)
CALL timestop(handle)
END SUBROUTINE eip_init
! **************************************************************************************************
!> \brief Initialize the eip environment
!> \param eip_env The eip environment of matter
!> \param subsys the subsys
!> \param cell Pointer to the actual simulation cell
!> \param cell_ref Pointer to the reference cell, used e.g. in NPT simulations
!> \param use_ref_cell Logical which indicates if cell_ref is in use
!> \param subsys_section ...
!> \par History
!> 03.2006 initial create [tdk]
!> \author Thomas D. Kuehne ([email protected])
! **************************************************************************************************
SUBROUTINE eip_init_subsys(eip_env, subsys, cell, cell_ref, use_ref_cell, subsys_section)
TYPE(eip_environment_type), POINTER :: eip_env
TYPE(cp_subsys_type), POINTER :: subsys
TYPE(cell_type), POINTER :: cell, cell_ref
LOGICAL, INTENT(in) :: use_ref_cell
TYPE(section_vals_type), POINTER :: subsys_section
CHARACTER(len=*), PARAMETER :: routineN = 'eip_init_subsys'
INTEGER :: handle, natom
TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
TYPE(distribution_1d_type), POINTER :: local_molecules, local_particles
TYPE(molecule_kind_type), DIMENSION(:), POINTER :: molecule_kind_set
TYPE(molecule_type), DIMENSION(:), POINTER :: molecule_set
TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
! ------------------------------------------------------------------------
CALL timeset(routineN, handle)
NULLIFY (atomic_kind_set, molecule_kind_set, particle_set, molecule_set, &
local_molecules, local_particles)
particle_set => subsys%particles%els
atomic_kind_set => subsys%atomic_kinds%els
molecule_kind_set => subsys%molecule_kinds%els
molecule_set => subsys%molecules%els
! *** Print the molecule kind set ***
CALL write_molecule_kind_set(molecule_kind_set, subsys_section)
! *** Print the atomic coordinates
CALL write_fist_particle_coordinates(particle_set, subsys_section)
CALL write_particle_distances(particle_set, cell=cell, &
subsys_section=subsys_section)
CALL write_structure_data(particle_set, cell=cell, &
input_section=subsys_section)
! *** Distribute molecules and atoms using the new data structures ***
CALL distribute_molecules_1d(atomic_kind_set=atomic_kind_set, &
particle_set=particle_set, &
local_particles=local_particles, &
molecule_kind_set=molecule_kind_set, &
molecule_set=molecule_set, &
local_molecules=local_molecules, &
force_env_section=eip_env%force_env_input)
natom = SIZE(particle_set)
ALLOCATE (eip_env%eip_forces(3, natom))
eip_env%eip_forces(:, :) = 0.0_dp
CALL cp_subsys_set(subsys, cell=cell)
CALL eip_env_set(eip_env=eip_env, subsys=subsys, &
cell_ref=cell_ref, use_ref_cell=use_ref_cell, &
local_molecules=local_molecules, &
local_particles=local_particles)
CALL distribution_1d_release(local_particles)
CALL distribution_1d_release(local_molecules)
CALL eip_init_model(eip_env=eip_env)
CALL timestop(handle)
END SUBROUTINE eip_init_subsys
! **************************************************************************************************
!> \brief Initialize the empirical interatomic potnetial (force field) model
!> \param eip_env The eip environment to retain
!> \par History
!> 03.2006 initial create [tdk]
!> \author Thomas D. Kuehne ([email protected])
! **************************************************************************************************
SUBROUTINE eip_init_model(eip_env)
TYPE(eip_environment_type), POINTER :: eip_env
CHARACTER(len=*), PARAMETER :: routineN = 'eip_init_model'
CHARACTER(LEN=default_string_length) :: eip_atomic_kind_name
INTEGER :: handle, i
TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
TYPE(atomic_kind_type), POINTER :: atomic_kind_ptr
TYPE(section_vals_type), POINTER :: eip_section
! ------------------------------------------------------------------------
CALL timeset(routineN, handle)
NULLIFY (atomic_kind_set, atomic_kind_ptr, eip_section)
eip_section => section_vals_get_subs_vals(eip_env%force_env_input, &
"EIP")
atomic_kind_set => eip_env%subsys%atomic_kinds%els
! loop over all kinds
DO i = 1, SIZE(atomic_kind_set)
atomic_kind_ptr => eip_env%subsys%atomic_kinds%els(i)
CALL get_atomic_kind(atomic_kind=atomic_kind_ptr, &
name=eip_atomic_kind_name)
SELECT CASE (eip_atomic_kind_name)
CASE ("SI", "Si")
CALL section_vals_val_get(section_vals=eip_section, &
keyword_name="EIP-Model", &
i_val=eip_env%eip_model)
CASE DEFAULT
CPABORT("EIP models for other elements than Si isn't implemented yet.")
END SELECT
END DO
CALL timestop(handle)
END SUBROUTINE eip_init_model
END MODULE eip_environment