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se_core_core.F
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se_core_core.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 Split and build its own idependent core_core SE interaction module
!> \author Teodoro Laino [tlaino] - 05.2009
!> \par History
!> Teodoro Laino (05.2009) [tlaino] - create
! **************************************************************************************************
MODULE se_core_core
USE atomic_kind_types, ONLY: atomic_kind_type,&
get_atomic_kind_set
USE atprop_types, ONLY: atprop_array_init,&
atprop_type
USE cell_types, ONLY: cell_type
USE cp_control_types, ONLY: dft_control_type,&
semi_empirical_control_type
USE ewald_environment_types, ONLY: ewald_env_get,&
ewald_environment_type
USE ewald_pw_types, ONLY: ewald_pw_get,&
ewald_pw_type
USE input_constants, ONLY: &
do_method_am1, do_method_mndo, do_method_mndod, do_method_pdg, do_method_pm3, &
do_method_pm6, do_method_pm6fm, do_method_pnnl, do_method_rm1
USE kinds, ONLY: dp
USE message_passing, ONLY: mp_para_env_type
USE particle_types, ONLY: particle_type
USE qs_energy_types, ONLY: qs_energy_type
USE qs_environment_types, ONLY: get_qs_env,&
qs_environment_type
USE qs_force_types, ONLY: qs_force_type
USE qs_kind_types, ONLY: get_qs_kind,&
qs_kind_type
USE qs_neighbor_list_types, ONLY: get_iterator_info,&
neighbor_list_iterate,&
neighbor_list_iterator_create,&
neighbor_list_iterator_p_type,&
neighbor_list_iterator_release,&
neighbor_list_set_p_type
USE semi_empirical_int_arrays, ONLY: rij_threshold
USE semi_empirical_integrals, ONLY: corecore,&
dcorecore
USE semi_empirical_types, ONLY: get_se_param,&
se_int_control_type,&
se_taper_type,&
semi_empirical_p_type,&
semi_empirical_type,&
setup_se_int_control_type
USE semi_empirical_utils, ONLY: finalize_se_taper,&
get_se_type,&
initialize_se_taper
USE virial_methods, ONLY: virial_pair_force
USE virial_types, ONLY: virial_type
#include "./base/base_uses.f90"
IMPLICIT NONE
PRIVATE
CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'se_core_core'
LOGICAL, PARAMETER, PRIVATE :: debug_this_module = .FALSE.
PUBLIC :: se_core_core_interaction
CONTAINS
! **************************************************************************************************
!> \brief Evaluates the core-core interactions for NDDO methods
!> \param qs_env ...
!> \param para_env ...
!> \param calculate_forces ...
!> \date 04.2008 [tlaino]
!> \author Teodoro Laino [tlaino] - University of Zurich
! **************************************************************************************************
SUBROUTINE se_core_core_interaction(qs_env, para_env, calculate_forces)
TYPE(qs_environment_type), POINTER :: qs_env
TYPE(mp_para_env_type), POINTER :: para_env
LOGICAL, INTENT(in) :: calculate_forces
CHARACTER(len=*), PARAMETER :: routineN = 'se_core_core_interaction'
INTEGER :: atom_a, atom_b, handle, iab, iatom, &
ikind, itype, jatom, jkind, nkind
INTEGER, ALLOCATABLE, DIMENSION(:) :: atom_of_kind
LOGICAL :: anag, atener, defined, use_virial
LOGICAL, ALLOCATABLE, DIMENSION(:) :: se_defined
REAL(KIND=dp) :: delta, dr1, dr3inv(3), enuc, enucij, &
enuclear, r2inv, r3inv, rinv
REAL(KIND=dp), DIMENSION(3) :: force_ab, rij
TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
TYPE(atprop_type), POINTER :: atprop
TYPE(cell_type), POINTER :: cell
TYPE(dft_control_type), POINTER :: dft_control
TYPE(ewald_environment_type), POINTER :: ewald_env
TYPE(ewald_pw_type), POINTER :: ewald_pw
TYPE(neighbor_list_iterator_p_type), &
DIMENSION(:), POINTER :: nl_iterator
TYPE(neighbor_list_set_p_type), DIMENSION(:), &
POINTER :: sab_se
TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
TYPE(qs_energy_type), POINTER :: energy
TYPE(qs_force_type), DIMENSION(:), POINTER :: force
TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
TYPE(se_int_control_type) :: se_int_control
TYPE(se_taper_type), POINTER :: se_taper
TYPE(semi_empirical_control_type), POINTER :: se_control
TYPE(semi_empirical_p_type), DIMENSION(:), POINTER :: se_kind_param
TYPE(semi_empirical_type), POINTER :: se_kind_a, se_kind_b
TYPE(virial_type), POINTER :: virial
enuclear = 0.0_dp
NULLIFY (dft_control, cell, force, particle_set, se_control, se_taper, atomic_kind_set, &
virial, atprop)
CALL timeset(routineN, handle)
CPASSERT(ASSOCIATED(qs_env))
CALL get_qs_env(qs_env=qs_env, dft_control=dft_control, cell=cell, se_taper=se_taper, &
virial=virial, atprop=atprop, energy=energy)
CALL initialize_se_taper(se_taper, coulomb=.TRUE.)
! Parameters
se_control => dft_control%qs_control%se_control
anag = se_control%analytical_gradients
use_virial = virial%pv_availability .AND. (.NOT. virial%pv_numer)
CALL setup_se_int_control_type(se_int_control, do_ewald_r3=se_control%do_ewald_r3, &
do_ewald_gks=se_control%do_ewald_gks, integral_screening=se_control%integral_screening, &
shortrange=(se_control%do_ewald .OR. se_control%do_ewald_gks), &
max_multipole=se_control%max_multipole, pc_coulomb_int=.FALSE.)
! atomic energy decomposition
atener = atprop%energy
IF (atener) THEN
CALL get_qs_env(qs_env=qs_env, particle_set=particle_set)
CALL atprop_array_init(atprop%atecc, natom=SIZE(particle_set))
END IF
! Retrieve some information if GKS ewald scheme is used
IF (se_control%do_ewald_gks) THEN
CALL get_qs_env(qs_env=qs_env, ewald_env=ewald_env, ewald_pw=ewald_pw)
CALL ewald_env_get(ewald_env, alpha=se_int_control%ewald_gks%alpha)
CALL ewald_pw_get(ewald_pw, pw_big_pool=se_int_control%ewald_gks%pw_pool, &
dg=se_int_control%ewald_gks%dg)
! Virial not implemented
CPASSERT(.NOT. use_virial)
END IF
CALL get_qs_env(qs_env=qs_env, sab_se=sab_se, atomic_kind_set=atomic_kind_set, &
qs_kind_set=qs_kind_set)
nkind = SIZE(atomic_kind_set)
! Possibly compute forces
IF (calculate_forces) THEN
CALL get_qs_env(qs_env=qs_env, particle_set=particle_set, force=force)
delta = se_control%delta
CALL get_atomic_kind_set(atomic_kind_set=atomic_kind_set, atom_of_kind=atom_of_kind)
END IF
itype = get_se_type(dft_control%qs_control%method_id)
ALLOCATE (se_kind_param(nkind), se_defined(nkind))
DO ikind = 1, nkind
CALL get_qs_kind(qs_kind_set(ikind), se_parameter=se_kind_a)
se_kind_param(ikind)%se_param => se_kind_a
CALL get_se_param(se_kind_a, defined=defined)
se_defined(ikind) = defined
END DO
CALL neighbor_list_iterator_create(nl_iterator, sab_se)
DO WHILE (neighbor_list_iterate(nl_iterator) == 0)
CALL get_iterator_info(nl_iterator, ikind=ikind, jkind=jkind, iatom=iatom, jatom=jatom, r=rij)
IF (.NOT. se_defined(ikind)) CYCLE
IF (.NOT. se_defined(jkind)) CYCLE
se_kind_a => se_kind_param(ikind)%se_param
se_kind_b => se_kind_param(jkind)%se_param
iab = ikind + nkind*(jkind - 1)
dr1 = DOT_PRODUCT(rij, rij)
enucij = 0._dp
IF (dr1 > rij_threshold) THEN
SELECT CASE (dft_control%qs_control%method_id)
CASE (do_method_mndo, do_method_am1, do_method_pm3, do_method_pm6, do_method_pm6fm, do_method_pdg, &
do_method_rm1, do_method_mndod, do_method_pnnl)
! Core-Core energy term
CALL corecore(se_kind_a, se_kind_b, rij, enuc=enuc, itype=itype, anag=anag, &
se_int_control=se_int_control, se_taper=se_taper)
enucij = enucij + enuc
! Residual integral (1/R^3) correction
IF (se_int_control%do_ewald_r3) THEN
r2inv = 1.0_dp/dr1
rinv = SQRT(r2inv)
r3inv = rinv**3
! Core-Core term
enucij = enucij + se_kind_a%expns3_int(jkind)%expns3%core_core*r3inv
END IF
! Core-Core Derivatives
IF (calculate_forces) THEN
atom_a = atom_of_kind(iatom)
atom_b = atom_of_kind(jatom)
CALL dcorecore(se_kind_a, se_kind_b, rij, denuc=force_ab, itype=itype, delta=delta, &
anag=anag, se_int_control=se_int_control, se_taper=se_taper)
! Residual integral (1/R^3) correction
IF (se_int_control%do_ewald_r3) THEN
dr3inv = -3.0_dp*rij*r3inv*r2inv
! Derivatives of core-core terms
force_ab = force_ab + se_kind_a%expns3_int(jkind)%expns3%core_core*dr3inv
END IF
IF (use_virial) THEN
CALL virial_pair_force(virial%pv_virial, -1.0_dp, force_ab, rij)
END IF
! Sum up force components
force(ikind)%all_potential(1, atom_a) = force(ikind)%all_potential(1, atom_a) - force_ab(1)
force(jkind)%all_potential(1, atom_b) = force(jkind)%all_potential(1, atom_b) + force_ab(1)
force(ikind)%all_potential(2, atom_a) = force(ikind)%all_potential(2, atom_a) - force_ab(2)
force(jkind)%all_potential(2, atom_b) = force(jkind)%all_potential(2, atom_b) + force_ab(2)
force(ikind)%all_potential(3, atom_a) = force(ikind)%all_potential(3, atom_a) - force_ab(3)
force(jkind)%all_potential(3, atom_b) = force(jkind)%all_potential(3, atom_b) + force_ab(3)
END IF
CASE DEFAULT
CPABORT("")
END SELECT
ELSE
IF (se_int_control%do_ewald_gks) THEN
! Core-Core energy term (self term in periodic systems)
CALL corecore(se_kind_a, se_kind_b, rij, enuc=enuc, itype=itype, anag=anag, &
se_int_control=se_int_control, se_taper=se_taper)
enucij = enucij + 0.5_dp*enuc
END IF
END IF
IF (atener) THEN
atprop%atecc(iatom) = atprop%atecc(iatom) + 0.5_dp*enucij
atprop%atecc(jatom) = atprop%atecc(jatom) + 0.5_dp*enucij
END IF
enuclear = enuclear + enucij
END DO
CALL neighbor_list_iterator_release(nl_iterator)
DEALLOCATE (se_kind_param, se_defined)
IF (calculate_forces) THEN
DEALLOCATE (atom_of_kind)
END IF
CALL para_env%sum(enuclear)
energy%core_overlap = enuclear
energy%core_overlap0 = enuclear
CALL finalize_se_taper(se_taper)
CALL timestop(handle)
END SUBROUTINE se_core_core_interaction
END MODULE se_core_core