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ewald_pw_types.F
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ewald_pw_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 pw_types
!> \author CJM
! **************************************************************************************************
MODULE ewald_pw_types
USE ao_util, ONLY: exp_radius
USE cell_types, ONLY: cell_type
USE cp_log_handling, ONLY: cp_get_default_logger,&
cp_logger_type
USE cp_output_handling, ONLY: cp_print_key_finished_output,&
cp_print_key_unit_nr
USE cp_realspace_grid_init, ONLY: init_input_type
USE dg_types, ONLY: dg_create,&
dg_release,&
dg_type
USE dgs, ONLY: dg_pme_grid_setup
USE ewald_environment_types, ONLY: ewald_env_get,&
ewald_environment_type
USE input_section_types, ONLY: section_vals_get_subs_vals,&
section_vals_type
USE kinds, ONLY: dp
USE mathconstants, ONLY: pi
USE message_passing, ONLY: mp_comm_self,&
mp_para_env_type
USE pw_grid_types, ONLY: HALFSPACE,&
pw_grid_type
USE pw_grids, ONLY: pw_grid_create,&
pw_grid_release
USE pw_poisson_methods, ONLY: pw_poisson_set
USE pw_poisson_read_input, ONLY: pw_poisson_read_parameters
USE pw_poisson_types, ONLY: do_ewald_ewald,&
do_ewald_none,&
do_ewald_pme,&
do_ewald_spme,&
pw_poisson_parameter_type,&
pw_poisson_type
USE pw_pool_types, ONLY: pw_pool_create,&
pw_pool_p_type,&
pw_pool_release,&
pw_pool_type
USE realspace_grid_types, ONLY: &
realspace_grid_desc_type, realspace_grid_input_type, realspace_grid_type, rs_grid_create, &
rs_grid_create_descriptor, rs_grid_print, rs_grid_release, rs_grid_release_descriptor, &
rs_grid_retain_descriptor
#include "./base/base_uses.f90"
IMPLICIT NONE
PRIVATE
CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'ewald_pw_types'
PUBLIC :: ewald_pw_type, ewald_pw_release, &
ewald_pw_create, &
ewald_pw_get, ewald_pw_set
! **************************************************************************************************
TYPE ewald_pw_type
PRIVATE
TYPE(pw_pool_type), POINTER :: pw_small_pool => NULL()
TYPE(pw_pool_type), POINTER :: pw_big_pool => NULL()
TYPE(realspace_grid_desc_type), POINTER :: rs_desc => NULL()
TYPE(pw_poisson_type), POINTER :: poisson_env => NULL()
TYPE(dg_type), POINTER :: dg => NULL()
END TYPE ewald_pw_type
CONTAINS
! **************************************************************************************************
!> \brief creates the structure ewald_pw_type
!> \param ewald_pw ...
!> \param ewald_env ...
!> \param cell ...
!> \param cell_ref ...
!> \param print_section ...
! **************************************************************************************************
SUBROUTINE ewald_pw_create(ewald_pw, ewald_env, cell, cell_ref, print_section)
TYPE(ewald_pw_type), INTENT(OUT) :: ewald_pw
TYPE(ewald_environment_type), POINTER :: ewald_env
TYPE(cell_type), POINTER :: cell, cell_ref
TYPE(section_vals_type), POINTER :: print_section
NULLIFY (ewald_pw%pw_big_pool)
NULLIFY (ewald_pw%pw_small_pool)
NULLIFY (ewald_pw%rs_desc)
NULLIFY (ewald_pw%poisson_env)
ALLOCATE (ewald_pw%dg)
CALL dg_create(ewald_pw%dg)
CALL ewald_pw_init(ewald_pw, ewald_env, cell, cell_ref, print_section)
END SUBROUTINE ewald_pw_create
! **************************************************************************************************
!> \brief releases the memory used by the ewald_pw
!> \param ewald_pw ...
! **************************************************************************************************
SUBROUTINE ewald_pw_release(ewald_pw)
TYPE(ewald_pw_type), INTENT(INOUT) :: ewald_pw
CALL pw_pool_release(ewald_pw%pw_small_pool)
CALL pw_pool_release(ewald_pw%pw_big_pool)
CALL rs_grid_release_descriptor(ewald_pw%rs_desc)
IF (ASSOCIATED(ewald_pw%poisson_env)) THEN
CALL ewald_pw%poisson_env%release()
DEALLOCATE (ewald_pw%poisson_env)
END IF
CALL dg_release(ewald_pw%dg)
DEALLOCATE (ewald_pw%dg)
END SUBROUTINE ewald_pw_release
! **************************************************************************************************
!> \brief ...
!> \param ewald_pw ...
!> \param ewald_env ...
!> \param cell ...
!> \param cell_ref ...
!> \param print_section ...
!> \par History
!> JGH (12-Jan-2001): Added SPME part
!> JGH (15-Mar-2001): Work newly distributed between initialize, setup,
!> and force routine
!> \author CJM
! **************************************************************************************************
SUBROUTINE ewald_pw_init(ewald_pw, ewald_env, cell, cell_ref, print_section)
TYPE(ewald_pw_type), INTENT(INOUT) :: ewald_pw
TYPE(ewald_environment_type), POINTER :: ewald_env
TYPE(cell_type), POINTER :: cell, cell_ref
TYPE(section_vals_type), POINTER :: print_section
CHARACTER(len=*), PARAMETER :: routineN = 'ewald_pw_init'
INTEGER :: bo(2, 3), ewald_type, gmax(3), handle, &
npts_s(3), ns_max, o_spline, &
output_unit
REAL(KIND=dp) :: alpha, alphasq, cutoff_radius, epsilon, &
norm
TYPE(cp_logger_type), POINTER :: logger
TYPE(mp_para_env_type), POINTER :: para_env
TYPE(pw_grid_type), POINTER :: pw_big_grid, pw_small_grid
TYPE(pw_poisson_parameter_type) :: poisson_params
TYPE(pw_pool_p_type), DIMENSION(:), POINTER :: pw_pools
TYPE(pw_pool_type), POINTER :: pw_pool
TYPE(realspace_grid_desc_type), POINTER :: rs_desc
TYPE(realspace_grid_input_type) :: input_settings
TYPE(section_vals_type), POINTER :: poisson_section, rs_grid_section
CALL timeset(routineN, handle)
NULLIFY (pw_big_grid)
NULLIFY (pw_small_grid, poisson_section)
CPASSERT(ASSOCIATED(ewald_env))
CPASSERT(ASSOCIATED(cell))
CALL ewald_env_get(ewald_env=ewald_env, &
para_env=para_env, &
gmax=gmax, alpha=alpha, &
ns_max=ns_max, &
ewald_type=ewald_type, &
o_spline=o_spline, &
poisson_section=poisson_section, &
epsilon=epsilon)
rs_grid_section => section_vals_get_subs_vals(poisson_section, "EWALD%RS_GRID")
SELECT CASE (ewald_type)
CASE (do_ewald_ewald)
! set up Classic EWALD sum
logger => cp_get_default_logger()
output_unit = cp_print_key_unit_nr(logger, print_section, "", extension=".Log")
IF (ANY(gmax == 2*(gmax/2))) THEN
CPABORT("gmax has to be odd.")
END IF
bo(1, :) = -gmax/2
bo(2, :) = +gmax/2
CALL pw_grid_create(pw_big_grid, mp_comm_self, cell_ref%hmat, grid_span=HALFSPACE, bounds=bo, spherical=.TRUE., &
fft_usage=.FALSE., iounit=output_unit)
NULLIFY (pw_pool)
CALL pw_pool_create(pw_pool, pw_grid=pw_big_grid)
ewald_pw%pw_big_pool => pw_pool
CALL pw_grid_release(pw_big_grid)
CALL cp_print_key_finished_output(output_unit, logger, print_section, "")
CASE (do_ewald_pme)
! set up Particle-Mesh EWALD sum
logger => cp_get_default_logger()
output_unit = cp_print_key_unit_nr(logger, print_section, "", extension=".Log")
IF (.NOT. ASSOCIATED(ewald_pw%poisson_env)) THEN
ALLOCATE (ewald_pw%poisson_env)
CALL ewald_pw%poisson_env%create()
END IF
IF (ns_max == 2*(ns_max/2)) THEN
CPABORT("ns_max has to be odd.")
END IF
npts_s(:) = ns_max
! compute cut-off radius
alphasq = alpha**2
norm = (2.0_dp*alphasq/pi)**(1.5_dp)
cutoff_radius = exp_radius(0, 2.0_dp*alphasq, epsilon, norm)
CALL dg_pme_grid_setup(cell_ref%hmat, npts_s, cutoff_radius, &
pw_small_grid, pw_big_grid, para_env, rs_dims=(/para_env%num_pe, 1/), &
iounit=output_unit, fft_usage=.TRUE.)
! Write some useful info
IF (output_unit > 0) THEN
WRITE (output_unit, '( A,T71,E10.4 )') &
' EWALD| Gaussian tolerance (effective) ', epsilon
WRITE (output_unit, '( A,T63,3I6 )') &
' EWALD| Small box grid ', pw_small_grid%npts
WRITE (output_unit, '( A,T63,3I6 )') &
' EWALD| Full box grid ', pw_big_grid%npts
END IF
! pw pools initialized
NULLIFY (pw_pool)
CALL pw_pool_create(pw_pool, pw_grid=pw_big_grid)
ewald_pw%pw_big_pool => pw_pool
NULLIFY (pw_pool)
CALL pw_pool_create(pw_pool, pw_grid=pw_small_grid)
ewald_pw%pw_small_pool => pw_pool
NULLIFY (rs_desc)
CALL init_input_type(input_settings, nsmax=MAXVAL(pw_small_grid%npts(1:3)), &
rs_grid_section=rs_grid_section, ilevel=1, &
higher_grid_layout=(/-1, -1, -1/))
CALL rs_grid_create_descriptor(rs_desc, pw_big_grid, input_settings)
BLOCK
TYPE(realspace_grid_type) :: rs
CALL rs_grid_create(rs, rs_desc)
CALL rs_grid_print(rs, output_unit)
CALL rs_grid_release(rs)
END BLOCK
CALL cp_print_key_finished_output(output_unit, logger, print_section, "")
ewald_pw%rs_desc => rs_desc
CALL rs_grid_retain_descriptor(ewald_pw%rs_desc)
CALL rs_grid_release_descriptor(rs_desc)
CALL pw_grid_release(pw_small_grid)
CALL pw_grid_release(pw_big_grid)
CASE (do_ewald_spme)
! set up the Smooth-Particle-Mesh EWALD sum
logger => cp_get_default_logger()
output_unit = cp_print_key_unit_nr(logger, print_section, "", extension=".Log")
IF (.NOT. ASSOCIATED(ewald_pw%poisson_env)) THEN
ALLOCATE (ewald_pw%poisson_env)
CALL ewald_pw%poisson_env%create()
END IF
npts_s = gmax
CALL pw_grid_create(pw_big_grid, para_env, cell_ref%hmat, grid_span=HALFSPACE, npts=npts_s, spherical=.TRUE., &
rs_dims=(/para_env%num_pe, 1/), iounit=output_unit, fft_usage=.TRUE.)
! pw pools initialized
NULLIFY (pw_pool)
CALL pw_pool_create(pw_pool, pw_grid=pw_big_grid)
ewald_pw%pw_big_pool => pw_pool
NULLIFY (rs_desc)
CALL init_input_type(input_settings, nsmax=o_spline, &
rs_grid_section=rs_grid_section, ilevel=1, &
higher_grid_layout=(/-1, -1, -1/))
CALL rs_grid_create_descriptor(rs_desc, pw_big_grid, input_settings)
BLOCK
TYPE(realspace_grid_type) :: rs
CALL rs_grid_create(rs, rs_desc)
CALL rs_grid_print(rs, output_unit)
CALL rs_grid_release(rs)
END BLOCK
CALL cp_print_key_finished_output(output_unit, logger, print_section, "")
ewald_pw%rs_desc => rs_desc
CALL rs_grid_retain_descriptor(ewald_pw%rs_desc)
CALL rs_grid_release_descriptor(rs_desc)
CALL pw_grid_release(pw_big_grid)
CASE (do_ewald_none)
! No EWALD sums..
CASE default
CPABORT("")
END SELECT
! Poisson Environment
IF (ASSOCIATED(ewald_pw%poisson_env)) THEN
ALLOCATE (pw_pools(1))
pw_pools(1)%pool => ewald_pw%pw_big_pool
CALL pw_poisson_read_parameters(poisson_section, poisson_params)
poisson_params%ewald_type = ewald_type
poisson_params%ewald_o_spline = o_spline
poisson_params%ewald_alpha = alpha
CALL pw_poisson_set(ewald_pw%poisson_env, cell_hmat=cell%hmat, parameters=poisson_params, &
use_level=1, pw_pools=pw_pools)
DEALLOCATE (pw_pools)
END IF
CALL timestop(handle)
END SUBROUTINE ewald_pw_init
! **************************************************************************************************
!> \brief get the ewald_pw environment to the correct program.
!> \param ewald_pw ...
!> \param pw_big_pool ...
!> \param pw_small_pool ...
!> \param rs_desc ...
!> \param poisson_env ...
!> \param dg ...
!> \author CJM
! **************************************************************************************************
SUBROUTINE ewald_pw_get(ewald_pw, pw_big_pool, pw_small_pool, rs_desc, poisson_env, dg)
TYPE(ewald_pw_type), INTENT(IN) :: ewald_pw
TYPE(pw_pool_type), OPTIONAL, POINTER :: pw_big_pool, pw_small_pool
TYPE(realspace_grid_desc_type), OPTIONAL, POINTER :: rs_desc
TYPE(pw_poisson_type), OPTIONAL, POINTER :: poisson_env
TYPE(dg_type), OPTIONAL, POINTER :: dg
IF (PRESENT(poisson_env)) poisson_env => ewald_pw%poisson_env
IF (PRESENT(pw_big_pool)) pw_big_pool => ewald_pw%pw_big_pool
IF (PRESENT(pw_small_pool)) pw_small_pool => ewald_pw%pw_small_pool
IF (PRESENT(rs_desc)) rs_desc => ewald_pw%rs_desc
IF (PRESENT(dg)) dg => ewald_pw%dg
END SUBROUTINE ewald_pw_get
! **************************************************************************************************
!> \brief set the ewald_pw environment to the correct program.
!> \param ewald_pw ...
!> \param pw_big_pool ...
!> \param pw_small_pool ...
!> \param rs_desc ...
!> \param dg ...
!> \param poisson_env ...
!> \author CJM
! **************************************************************************************************
SUBROUTINE ewald_pw_set(ewald_pw, pw_big_pool, pw_small_pool, rs_desc, dg, &
poisson_env)
TYPE(ewald_pw_type), INTENT(INOUT) :: ewald_pw
TYPE(pw_pool_type), OPTIONAL, POINTER :: pw_big_pool, pw_small_pool
TYPE(realspace_grid_desc_type), OPTIONAL, POINTER :: rs_desc
TYPE(dg_type), OPTIONAL, POINTER :: dg
TYPE(pw_poisson_type), OPTIONAL, POINTER :: poisson_env
IF (PRESENT(pw_big_pool)) THEN
CALL pw_big_pool%retain()
CALL pw_pool_release(ewald_pw%pw_big_pool)
ewald_pw%pw_big_pool => pw_big_pool
END IF
IF (PRESENT(pw_small_pool)) THEN
CALL pw_small_pool%retain()
CALL pw_pool_release(ewald_pw%pw_small_pool)
ewald_pw%pw_small_pool => pw_small_pool
END IF
IF (PRESENT(rs_desc)) THEN
CALL rs_grid_retain_descriptor(rs_desc)
CALL rs_grid_release_descriptor(ewald_pw%rs_desc)
ewald_pw%rs_desc => rs_desc
END IF
IF (PRESENT(dg)) THEN
CALL dg_release(ewald_pw%dg)
ewald_pw%dg => dg
END IF
IF (PRESENT(poisson_env)) THEN
IF (ASSOCIATED(ewald_pw%poisson_env)) THEN
IF (.NOT. ASSOCIATED(ewald_pw%poisson_env, poisson_env)) THEN
CALL ewald_pw%poisson_env%release()
DEALLOCATE (ewald_pw%poisson_env)
END IF
END IF
ewald_pw%poisson_env => poisson_env
END IF
END SUBROUTINE ewald_pw_set
END MODULE ewald_pw_types