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moments_utils.F
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moments_utils.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 Calculates the moment integrals <a|r^m|b>
!> \par History
!> 12.2007 [tlaino] - Splitting common routines to QS and FIST
!> 06.2009 [tlaino] - Extending to molecular dipoles (interval of atoms)
!> \author JGH (20.07.2006)
! **************************************************************************************************
MODULE moments_utils
USE atomic_kind_types, ONLY: atomic_kind_type,&
get_atomic_kind
USE cell_types, ONLY: cell_type,&
pbc
USE distribution_1d_types, ONLY: distribution_1d_type
USE fist_environment_types, ONLY: fist_env_get,&
fist_environment_type
USE input_constants, ONLY: use_mom_ref_coac,&
use_mom_ref_com,&
use_mom_ref_user,&
use_mom_ref_zero
USE kinds, ONLY: dp
USE message_passing, ONLY: mp_para_env_type
USE particle_types, ONLY: particle_type
USE qs_environment_types, ONLY: get_qs_env,&
qs_environment_type
USE qs_kind_types, ONLY: get_qs_kind,&
qs_kind_type
#include "./base/base_uses.f90"
IMPLICIT NONE
PRIVATE
CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'moments_utils'
! *** Public subroutines ***
PUBLIC :: get_reference_point
CONTAINS
! **************************************************************************************************
!> \brief ...
!> \param rpoint ...
!> \param drpoint ...
!> \param qs_env ...
!> \param fist_env ...
!> \param reference ...
!> \param ref_point ...
!> \param ifirst ...
!> \param ilast ...
! **************************************************************************************************
SUBROUTINE get_reference_point(rpoint, drpoint, qs_env, fist_env, reference, ref_point, &
ifirst, ilast)
REAL(dp), DIMENSION(3), INTENT(OUT) :: rpoint
REAL(dp), DIMENSION(3), INTENT(OUT), OPTIONAL :: drpoint
TYPE(qs_environment_type), OPTIONAL, POINTER :: qs_env
TYPE(fist_environment_type), OPTIONAL, POINTER :: fist_env
INTEGER, INTENT(IN) :: reference
REAL(KIND=dp), DIMENSION(:), POINTER :: ref_point
INTEGER, INTENT(IN), OPTIONAL :: ifirst, ilast
INTEGER :: akind, ia, iatom, ikind
LOGICAL :: do_molecule
REAL(dp) :: charge, mass, mass_low, mtot, ztot
REAL(dp), DIMENSION(3) :: center, ria
TYPE(atomic_kind_type), POINTER :: atomic_kind
TYPE(cell_type), POINTER :: cell
TYPE(distribution_1d_type), POINTER :: local_particles
TYPE(mp_para_env_type), POINTER :: para_env
TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
CPASSERT(PRESENT(ifirst) .EQV. PRESENT(ilast))
NULLIFY (cell, particle_set, qs_kind_set, local_particles, para_env)
IF (PRESENT(qs_env)) THEN
CALL get_qs_env(qs_env, cell=cell, particle_set=particle_set, &
qs_kind_set=qs_kind_set, &
local_particles=local_particles, para_env=para_env)
END IF
IF (PRESENT(fist_env)) THEN
CALL fist_env_get(fist_env, cell=cell, particle_set=particle_set, &
local_particles=local_particles, para_env=para_env)
END IF
do_molecule = .FALSE.
IF (PRESENT(ifirst) .AND. PRESENT(ilast)) do_molecule = .TRUE.
IF (PRESENT(drpoint)) drpoint = 0.0_dp
SELECT CASE (reference)
CASE DEFAULT
CPABORT("Type of reference point not implemented")
CASE (use_mom_ref_com)
rpoint = 0._dp
mtot = 0._dp
center(:) = 0._dp
IF (do_molecule) THEN
mass_low = -HUGE(mass_low)
! fold the molecule around the heaviest atom in the molecule
DO iatom = ifirst, ilast
atomic_kind => particle_set(iatom)%atomic_kind
CALL get_atomic_kind(atomic_kind=atomic_kind, mass=mass)
IF (mass > mass_low) THEN
mass_low = mass
center = particle_set(iatom)%r
END IF
END DO
DO iatom = ifirst, ilast
ria = particle_set(iatom)%r
ria = pbc(ria - center, cell) + center
atomic_kind => particle_set(iatom)%atomic_kind
CALL get_atomic_kind(atomic_kind=atomic_kind, mass=mass)
rpoint(:) = rpoint(:) + mass*ria(:)
IF (PRESENT(drpoint)) drpoint = drpoint + mass*particle_set(iatom)%v
mtot = mtot + mass
END DO
ELSE
DO ikind = 1, SIZE(local_particles%n_el)
DO ia = 1, local_particles%n_el(ikind)
iatom = local_particles%list(ikind)%array(ia)
ria = particle_set(iatom)%r
ria = pbc(ria, cell)
atomic_kind => particle_set(iatom)%atomic_kind
CALL get_atomic_kind(atomic_kind=atomic_kind, mass=mass)
rpoint(:) = rpoint(:) + mass*ria(:)
IF (PRESENT(drpoint)) drpoint = drpoint + mass*particle_set(iatom)%v
mtot = mtot + mass
END DO
END DO
CALL para_env%sum(rpoint)
CALL para_env%sum(mtot)
END IF
IF (ABS(mtot) > 0._dp) THEN
rpoint(:) = rpoint(:)/mtot
IF (PRESENT(drpoint)) drpoint = drpoint/mtot
END IF
CASE (use_mom_ref_coac)
rpoint = 0._dp
ztot = 0._dp
center(:) = 0._dp
IF (do_molecule) THEN
mass_low = -HUGE(mass_low)
! fold the molecule around the heaviest atom in the molecule
DO iatom = ifirst, ilast
atomic_kind => particle_set(iatom)%atomic_kind
CALL get_atomic_kind(atomic_kind=atomic_kind, mass=mass)
IF (mass > mass_low) THEN
mass_low = mass
center = particle_set(iatom)%r
END IF
END DO
DO iatom = ifirst, ilast
ria = particle_set(iatom)%r
ria = pbc(ria - center, cell) + center
atomic_kind => particle_set(iatom)%atomic_kind
CALL get_atomic_kind(atomic_kind, kind_number=akind)
CALL get_qs_kind(qs_kind_set(akind), core_charge=charge)
rpoint(:) = rpoint(:) + charge*ria(:)
IF (PRESENT(drpoint)) drpoint = drpoint + charge*particle_set(iatom)%v
ztot = ztot + charge
END DO
ELSE
DO ikind = 1, SIZE(local_particles%n_el)
DO ia = 1, local_particles%n_el(ikind)
iatom = local_particles%list(ikind)%array(ia)
ria = particle_set(iatom)%r
ria = pbc(ria, cell)
atomic_kind => particle_set(iatom)%atomic_kind
CALL get_atomic_kind(atomic_kind, kind_number=akind)
CALL get_qs_kind(qs_kind_set(akind), core_charge=charge)
rpoint(:) = rpoint(:) + charge*ria(:)
IF (PRESENT(drpoint)) drpoint = drpoint + charge*particle_set(iatom)%v
ztot = ztot + charge
END DO
END DO
CALL para_env%sum(rpoint)
CALL para_env%sum(ztot)
END IF
IF (ABS(ztot) > 0._dp) THEN
rpoint(:) = rpoint(:)/ztot
IF (PRESENT(drpoint)) drpoint = drpoint/ztot
END IF
CASE (use_mom_ref_user)
rpoint = ref_point
CASE (use_mom_ref_zero)
rpoint = 0._dp
END SELECT
END SUBROUTINE get_reference_point
END MODULE moments_utils