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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 !
!--------------------------------------------------------------------------------------------------!
! **************************************************************************************************
!> \par History
!> JGH (15-Mar-2001) : New routine ewald_setup (former pme_setup)
!> JGH (23-Mar-2001) : Get rid of global variable ewald_grp
! **************************************************************************************************
MODULE ewalds
USE atomic_kind_types, ONLY: atomic_kind_type,&
get_atomic_kind
USE bibliography, ONLY: Ewald1921,&
cite_reference
USE cell_types, ONLY: cell_type
USE dg_rho0_types, ONLY: dg_rho0_type
USE dg_types, ONLY: dg_get,&
dg_type
USE distribution_1d_types, ONLY: distribution_1d_type
USE ewald_environment_types, ONLY: ewald_env_get,&
ewald_environment_type
USE ewald_pw_types, ONLY: ewald_pw_get,&
ewald_pw_type
USE kinds, ONLY: dp
USE mathconstants, ONLY: fourpi,&
oorootpi,&
pi
USE message_passing, ONLY: mp_comm_type
USE particle_types, ONLY: particle_type
USE pw_grid_types, ONLY: pw_grid_type
USE pw_poisson_types, ONLY: do_ewald_none
USE pw_pool_types, ONLY: pw_pool_type
USE shell_potential_types, ONLY: get_shell,&
shell_kind_type
USE structure_factor_types, ONLY: structure_factor_type
USE structure_factors, ONLY: structure_factor_allocate,&
structure_factor_deallocate,&
structure_factor_evaluate
#include "./base/base_uses.f90"
IMPLICIT NONE
LOGICAL, PRIVATE, PARAMETER :: debug_this_module = .TRUE.
CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'ewalds'
PRIVATE
PUBLIC :: ewald_evaluate, ewald_self, ewald_self_atom, ewald_print
CONTAINS
! **************************************************************************************************
!> \brief computes the potential and the force from the g-space part of
!> the 1/r potential
!> Ref.: J.-P. Hansen, Enrico Fermi School, 1985
!> Note: Only the positive G-vectors are used in the sum.
!> \param ewald_env ...
!> \param ewald_pw ...
!> \param cell ...
!> \param atomic_kind_set ...
!> \param particle_set ...
!> \param local_particles ...
!> \param fg_coulomb ...
!> \param vg_coulomb ...
!> \param pv_g ...
!> \param use_virial ...
!> \param charges ...
!> \param e_coulomb ...
!> \par History
!> JGH (21-Feb-2001) : changed name
!> \author CJM
! **************************************************************************************************
SUBROUTINE ewald_evaluate(ewald_env, ewald_pw, cell, atomic_kind_set, particle_set, &
local_particles, fg_coulomb, vg_coulomb, pv_g, use_virial, charges, e_coulomb)
TYPE(ewald_environment_type), POINTER :: ewald_env
TYPE(ewald_pw_type), POINTER :: ewald_pw
TYPE(cell_type), POINTER :: cell
TYPE(atomic_kind_type), POINTER :: atomic_kind_set(:)
TYPE(particle_type), POINTER :: particle_set(:)
TYPE(distribution_1d_type), POINTER :: local_particles
REAL(KIND=dp), DIMENSION(:, :), INTENT(OUT) :: fg_coulomb
REAL(KIND=dp), INTENT(OUT) :: vg_coulomb
REAL(KIND=dp), DIMENSION(:, :), INTENT(OUT) :: pv_g
LOGICAL, INTENT(IN) :: use_virial
REAL(KIND=dp), DIMENSION(:), OPTIONAL, POINTER :: charges, e_coulomb
CHARACTER(LEN=*), PARAMETER :: routineN = 'ewald_evaluate'
COMPLEX(KIND=dp) :: snode
COMPLEX(KIND=dp), ALLOCATABLE, DIMENSION(:) :: summe
INTEGER :: gpt, handle, iparticle, iparticle_kind, &
iparticle_local, lp, mp, nnodes, node, &
np, nparticle_kind, nparticle_local
INTEGER, DIMENSION(:, :), POINTER :: bds
LOGICAL :: atenergy, use_charge_array
REAL(KIND=dp) :: alpha, denom, e_igdotr, factor, &
four_alpha_sq, gauss, pref, q
REAL(KIND=dp), DIMENSION(3) :: vec
REAL(KIND=dp), DIMENSION(:), POINTER :: charge
REAL(KIND=dp), DIMENSION(:, :, :), POINTER :: rho0
TYPE(atomic_kind_type), POINTER :: atomic_kind
TYPE(dg_rho0_type), POINTER :: dg_rho0
TYPE(dg_type), POINTER :: dg
TYPE(mp_comm_type) :: group
TYPE(pw_grid_type), POINTER :: pw_grid
TYPE(pw_pool_type), POINTER :: pw_pool
TYPE(structure_factor_type) :: exp_igr
CALL timeset(routineN, handle)
CALL cite_reference(Ewald1921)
use_charge_array = .FALSE.
IF (PRESENT(charges)) use_charge_array = ASSOCIATED(charges)
atenergy = PRESENT(e_coulomb)
IF (atenergy) atenergy = ASSOCIATED(e_coulomb)
IF (atenergy) e_coulomb = 0._dp
! pointing
CALL ewald_env_get(ewald_env, alpha=alpha, group=group)
CALL ewald_pw_get(ewald_pw, pw_big_pool=pw_pool, dg=dg)
CALL dg_get(dg, dg_rho0=dg_rho0)
rho0 => dg_rho0%density%array
pw_grid => pw_pool%pw_grid
bds => pw_grid%bounds
! allocating
nparticle_kind = SIZE(atomic_kind_set)
nnodes = 0
DO iparticle_kind = 1, nparticle_kind
nnodes = nnodes + local_particles%n_el(iparticle_kind)
END DO
CALL structure_factor_allocate(pw_grid%bounds, nnodes, exp_igr)
ALLOCATE (summe(1:pw_grid%ngpts_cut))
ALLOCATE (charge(1:nnodes))
! Initializing vg_coulomb and fg_coulomb
vg_coulomb = 0.0_dp
fg_coulomb = 0.0_dp
IF (use_virial) pv_g = 0.0_dp
! defining four_alpha_sq
four_alpha_sq = 4.0_dp*alpha**2
! zero node count
node = 0
DO iparticle_kind = 1, nparticle_kind
nparticle_local = local_particles%n_el(iparticle_kind)
IF (use_charge_array) THEN
DO iparticle_local = 1, nparticle_local
node = node + 1
iparticle = local_particles%list(iparticle_kind)%array(iparticle_local)
charge(node) = charges(iparticle)
vec = MATMUL(cell%h_inv, particle_set(iparticle)%r)
CALL structure_factor_evaluate(vec, exp_igr%lb, &
exp_igr%ex(:, node), exp_igr%ey(:, node), exp_igr%ez(:, node))
END DO
ELSE
atomic_kind => atomic_kind_set(iparticle_kind)
CALL get_atomic_kind(atomic_kind=atomic_kind, qeff=q)
DO iparticle_local = 1, nparticle_local
node = node + 1
iparticle = local_particles%list(iparticle_kind)%array(iparticle_local)
charge(node) = q
vec = MATMUL(cell%h_inv, particle_set(iparticle)%r)
CALL structure_factor_evaluate(vec, exp_igr%lb, &
exp_igr%ex(:, node), exp_igr%ey(:, node), exp_igr%ez(:, node))
END DO
END IF
END DO
summe(:) = CMPLX(0.0_dp, 0.0_dp, KIND=dp)
! looping over the positive g-vectors
DO gpt = 1, pw_grid%ngpts_cut_local
lp = pw_grid%mapl%pos(pw_grid%g_hat(1, gpt))
mp = pw_grid%mapm%pos(pw_grid%g_hat(2, gpt))
np = pw_grid%mapn%pos(pw_grid%g_hat(3, gpt))
lp = lp + bds(1, 1)
mp = mp + bds(1, 2)
np = np + bds(1, 3)
! initializing sum to be used in the energy and force
DO node = 1, nnodes
summe(gpt) = summe(gpt) + charge(node)* &
(exp_igr%ex(lp, node) &
*exp_igr%ey(mp, node) &
*exp_igr%ez(np, node))
END DO
END DO
CALL group%sum(summe)
pref = fourpi/pw_grid%vol
! looping over the positive g-vectors
DO gpt = 1, pw_grid%ngpts_cut_local
! computing the potential energy
lp = pw_grid%mapl%pos(pw_grid%g_hat(1, gpt))
mp = pw_grid%mapm%pos(pw_grid%g_hat(2, gpt))
np = pw_grid%mapn%pos(pw_grid%g_hat(3, gpt))
lp = lp + bds(1, 1)
mp = mp + bds(1, 2)
np = np + bds(1, 3)
IF (pw_grid%gsq(gpt) <= 1.0E-10_dp) CYCLE
gauss = (rho0(lp, mp, np)*pw_grid%vol)**2/pw_grid%gsq(gpt)
factor = gauss*REAL(summe(gpt)*CONJG(summe(gpt)), KIND=dp)
vg_coulomb = vg_coulomb + factor
! atomic energies
IF (atenergy) THEN
DO node = 1, nnodes
snode = CONJG(exp_igr%ex(lp, node) &
*exp_igr%ey(mp, node) &
*exp_igr%ez(np, node))
e_coulomb(node) = e_coulomb(node) + gauss*charge(node)*REAL(summe(gpt)*snode, KIND=dp)
END DO
END IF
! computing the force
node = 0
DO node = 1, nnodes
e_igdotr = AIMAG(summe(gpt)*CONJG &
(exp_igr%ex(lp, node) &
*exp_igr%ey(mp, node) &
*exp_igr%ez(np, node)))
fg_coulomb(:, node) = fg_coulomb(:, node) &
+ charge(node)*gauss*e_igdotr*pw_grid%g(:, gpt)
END DO
! compute the virial P*V
denom = 1.0_dp/four_alpha_sq + 1.0_dp/pw_grid%gsq(gpt)
IF (use_virial) THEN
pv_g(1, 1) = pv_g(1, 1) + factor*(1.0_dp - 2.0_dp*pw_grid%g(1, gpt)*pw_grid%g(1, gpt)*denom)
pv_g(1, 2) = pv_g(1, 2) - factor*(2.0_dp*pw_grid%g(1, gpt)*pw_grid%g(2, gpt)*denom)
pv_g(1, 3) = pv_g(1, 3) - factor*(2.0_dp*pw_grid%g(1, gpt)*pw_grid%g(3, gpt)*denom)
pv_g(2, 1) = pv_g(2, 1) - factor*(2.0_dp*pw_grid%g(2, gpt)*pw_grid%g(1, gpt)*denom)
pv_g(2, 2) = pv_g(2, 2) + factor*(1.0_dp - 2.0_dp*pw_grid%g(2, gpt)*pw_grid%g(2, gpt)*denom)
pv_g(2, 3) = pv_g(2, 3) - factor*(2.0_dp*pw_grid%g(2, gpt)*pw_grid%g(3, gpt)*denom)
pv_g(3, 1) = pv_g(3, 1) - factor*(2.0_dp*pw_grid%g(3, gpt)*pw_grid%g(1, gpt)*denom)
pv_g(3, 2) = pv_g(3, 2) - factor*(2.0_dp*pw_grid%g(3, gpt)*pw_grid%g(2, gpt)*denom)
pv_g(3, 3) = pv_g(3, 3) + factor*(1.0_dp - 2.0_dp*pw_grid%g(3, gpt)*pw_grid%g(3, gpt)*denom)
END IF
END DO
vg_coulomb = vg_coulomb*pref
IF (use_virial) pv_g = pv_g*pref
IF (atenergy) e_coulomb = e_coulomb*pref
fg_coulomb = fg_coulomb*(2.0_dp*pref)
CALL structure_factor_deallocate(exp_igr)
DEALLOCATE (charge, summe)
CALL timestop(handle)
END SUBROUTINE ewald_evaluate
! **************************************************************************************************
!> \brief Computes the self interaction from g-space
!> and the neutralizing background
!> \param ewald_env ...
!> \param cell ...
!> \param atomic_kind_set ...
!> \param local_particles ...
!> \param e_self ...
!> \param e_neut ...
!> \param charges ...
!> \par History
!> none
!> \author CJM
! **************************************************************************************************
SUBROUTINE ewald_self(ewald_env, cell, atomic_kind_set, local_particles, e_self, &
e_neut, charges)
TYPE(ewald_environment_type), POINTER :: ewald_env
TYPE(cell_type), POINTER :: cell
TYPE(atomic_kind_type), POINTER :: atomic_kind_set(:)
TYPE(distribution_1d_type), POINTER :: local_particles
REAL(KIND=dp), INTENT(OUT) :: e_self, e_neut
REAL(KIND=dp), DIMENSION(:), POINTER :: charges
INTEGER :: ewald_type, iparticle_kind, &
nparticle_kind, nparticle_local
LOGICAL :: is_shell
REAL(KIND=dp) :: alpha, mm_radius, q, q_neutg, q_self, &
q_sum, qcore, qshell
TYPE(atomic_kind_type), POINTER :: atomic_kind
TYPE(mp_comm_type) :: group
TYPE(shell_kind_type), POINTER :: shell
CALL ewald_env_get(ewald_env, ewald_type=ewald_type, &
alpha=alpha, group=group)
q_neutg = 0.0_dp
q_self = 0.0_dp
q_sum = 0.0_dp
nparticle_kind = SIZE(atomic_kind_set)
IF (ASSOCIATED(charges)) THEN
q_self = DOT_PRODUCT(charges, charges)
q_sum = SUM(charges)
! check and abort..
DO iparticle_kind = 1, nparticle_kind
atomic_kind => atomic_kind_set(iparticle_kind)
CALL get_atomic_kind(atomic_kind=atomic_kind, mm_radius=mm_radius)
IF (mm_radius > 0.0_dp) THEN
CPABORT("Array of charges not implemented for mm_radius > 0.0")
END IF
END DO
ELSE
DO iparticle_kind = 1, nparticle_kind
atomic_kind => atomic_kind_set(iparticle_kind)
CALL get_atomic_kind(atomic_kind=atomic_kind, mm_radius=mm_radius, &
qeff=q, shell_active=is_shell, shell=shell)
nparticle_local = local_particles%n_el(iparticle_kind)
IF (is_shell) THEN
CALL get_shell(shell=shell, charge_core=qcore, charge_shell=qshell)
! MI: the core-shell ES interaction, when core and shell belong to the same ion, is excluded
! in the nonbond correction term. Therefore, here the self interaction is computed entirely
q_self = q_self + qcore*qcore*nparticle_local + qshell*qshell*nparticle_local
q_sum = q_sum + qcore*nparticle_local + qshell*nparticle_local
IF (mm_radius > 0) THEN
! the core is always a point charge
q_neutg = q_neutg + 2.0_dp*qshell*mm_radius**2
END IF
ELSE
q_self = q_self + q*q*nparticle_local
q_sum = q_sum + q*nparticle_local
IF (mm_radius > 0) THEN
q_neutg = q_neutg + 2.0_dp*q*mm_radius**2
END IF
END IF
END DO
CALL group%sum(q_self)
CALL group%sum(q_sum)
END IF
e_neut = 0.0_dp
e_self = 0.0_dp
IF (ewald_type /= do_ewald_none) THEN
e_self = -q_self*alpha*oorootpi
e_neut = -q_sum*pi/(2.0_dp*cell%deth)*(q_sum/alpha**2 - q_neutg)
END IF
END SUBROUTINE ewald_self
! **************************************************************************************************
!> \brief Computes the self interaction per atom
!> \param ewald_env ...
!> \param atomic_kind_set ...
!> \param local_particles ...
!> \param e_self ...
!> \param charges ...
!> \par History
!> none
!> \author JHU from ewald_self
! **************************************************************************************************
SUBROUTINE ewald_self_atom(ewald_env, atomic_kind_set, local_particles, e_self, &
charges)
TYPE(ewald_environment_type), POINTER :: ewald_env
TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set(:)
TYPE(distribution_1d_type), POINTER :: local_particles
REAL(KIND=dp), DIMENSION(:), INTENT(INOUT) :: e_self(:)
REAL(KIND=dp), DIMENSION(:), POINTER :: charges
INTEGER :: ewald_type, ii, iparticle_kind, &
iparticle_local, nparticle_kind, &
nparticle_local
LOGICAL :: is_shell
REAL(KIND=dp) :: alpha, fself, q, qcore, qshell
TYPE(atomic_kind_type), POINTER :: atomic_kind
TYPE(shell_kind_type), POINTER :: shell
CALL ewald_env_get(ewald_env, ewald_type=ewald_type, alpha=alpha)
fself = alpha*oorootpi
IF (ewald_type /= do_ewald_none) THEN
nparticle_kind = SIZE(atomic_kind_set)
IF (ASSOCIATED(charges)) THEN
CPABORT("Atomic energy not implemented for charges")
ELSE
DO iparticle_kind = 1, nparticle_kind
atomic_kind => atomic_kind_set(iparticle_kind)
nparticle_local = local_particles%n_el(iparticle_kind)
CALL get_atomic_kind(atomic_kind=atomic_kind, qeff=q, &
shell_active=is_shell, shell=shell)
IF (is_shell) THEN
CALL get_shell(shell=shell, charge_core=qcore, charge_shell=qshell)
DO iparticle_local = 1, nparticle_local
ii = local_particles%list(iparticle_kind)%array(iparticle_local)
e_self(ii) = e_self(ii) - (qcore*qcore + qshell*qshell)*fself
END DO
ELSE
DO iparticle_local = 1, nparticle_local
ii = local_particles%list(iparticle_kind)%array(iparticle_local)
e_self(ii) = e_self(ii) - q*q*fself
END DO
END IF
END DO
END IF
END IF
END SUBROUTINE ewald_self_atom
! **************************************************************************************************
!> \brief ...
!> \param iw ...
!> \param pot_nonbond ...
!> \param e_gspace ...
!> \param e_self ...
!> \param e_neut ...
!> \param e_bonded ...
!> \par History
!> none
!> \author CJM
! **************************************************************************************************
SUBROUTINE ewald_print(iw, pot_nonbond, e_gspace, e_self, e_neut, e_bonded)
INTEGER, INTENT(IN) :: iw
REAL(KIND=dp), INTENT(IN) :: pot_nonbond, e_gspace, e_self, e_neut, &
e_bonded
IF (iw > 0) THEN
WRITE (iw, '( A, A )') ' *********************************', &
'**********************************************'
WRITE (iw, '( A, A, T35, A, T56, E25.15 )') ' INITIAL GSPACE ENERGY', &
'[hartree]', '= ', e_gspace
WRITE (iw, '( A, A, T35, A, T56, E25.15 )') ' INITIAL NONBONDED ENERGY', &
'[hartree]', '= ', pot_nonbond
WRITE (iw, '( A, A, T35, A, T56, E25.15 )') ' SELF ENERGY CORRECTION', &
'[hartree]', '= ', e_self
WRITE (iw, '( A, A, T35, A, T56, E25.15 )') ' NEUT. BACKGROUND', &
'[hartree]', '= ', e_neut
WRITE (iw, '( A, A, T35, A, T56, E25.15 )') ' BONDED CORRECTION', &
'[hartree]', '= ', e_bonded
WRITE (iw, '( A, A )') ' *********************************', &
'**********************************************'
END IF
END SUBROUTINE ewald_print
END MODULE ewalds