ewald_methods_tb.F

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!--------------------------------------------------------------------------------------------------!
!   CP2K: A general program to perform molecular dynamics simulations                              !
!   Copyright 2000-2026 CP2K developers group <https://cp2k.org>                                   !
!                                                                                                  !
!   SPDX-License-Identifier: GPL-2.0-or-later                                                      !
!--------------------------------------------------------------------------------------------------!
 
! **************************************************************************************************
!> \brief Calculation of Ewald contributions in DFTB
!> \author JGH
! **************************************************************************************************
MODULE ewald_methods_tb
   USE cell_types,                      ONLY: cell_type
   USE dgs,                             ONLY: dg_sum_patch,&
                                              dg_sum_patch_force_1d,&
                                              dg_sum_patch_force_3d
   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
   USE message_passing,                 ONLY: mp_comm_type,&
                                              mp_para_env_type
   USE particle_types,                  ONLY: particle_type
   USE pme_tools,                       ONLY: get_center,&
                                              set_list
   USE pw_grid_types,                   ONLY: pw_grid_type
   USE pw_grids,                        ONLY: get_pw_grid_info
   USE pw_methods,                      ONLY: pw_integral_a2b,&
                                              pw_multiply_with,&
                                              pw_transfer
   USE pw_poisson_methods,              ONLY: pw_poisson_rebuild,&
                                              pw_poisson_solve
   USE pw_poisson_types,                ONLY: greens_fn_type,&
                                              pw_poisson_type
   USE pw_pool_types,                   ONLY: pw_pool_type
   USE pw_types,                        ONLY: pw_c1d_gs_type,&
                                              pw_r3d_rs_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 realspace_grid_types,            ONLY: realspace_grid_desc_type,&
                                              realspace_grid_type,&
                                              rs_grid_create,&
                                              rs_grid_release,&
                                              rs_grid_set_box,&
                                              rs_grid_zero,&
                                              transfer_pw2rs,&
                                              transfer_rs2pw
   USE spme,                            ONLY: get_patch
   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 = 'ewald_methods_tb'
 
   PUBLIC :: tb_spme_evaluate, tb_ewald_overlap, tb_spme_zforce
 
CONTAINS
 
! **************************************************************************************************
!> \brief ...
!> \param ewald_env ...
!> \param ewald_pw ...
!> \param particle_set ...
!> \param box ...
!> \param gmcharge ...
!> \param mcharge ...
!> \param calculate_forces ...
!> \param virial ...
!> \param use_virial ...
! **************************************************************************************************
   SUBROUTINE tb_spme_evaluate(ewald_env, ewald_pw, particle_set, box, &
                               gmcharge, mcharge, calculate_forces, virial, use_virial)
 
      TYPE(ewald_environment_type), POINTER              :: ewald_env
      TYPE(ewald_pw_type), POINTER                       :: ewald_pw
      TYPE(particle_type), DIMENSION(:), INTENT(IN)      :: particle_set
      TYPE(cell_type), POINTER                           :: box
      REAL(kind=dp), DIMENSION(:, :), INTENT(inout)      :: gmcharge
      REAL(kind=dp), DIMENSION(:), INTENT(in)            :: mcharge
      LOGICAL, INTENT(in)                                :: calculate_forces
      TYPE(virial_type), POINTER                         :: virial
      LOGICAL, INTENT(in)                                :: use_virial
 
      CHARACTER(len=*), PARAMETER                        :: routinen = 'tb_spme_evaluate'
 
      INTEGER                                            :: handle, i, ipart, j, n, npart, o_spline, &
                                                            p1
      INTEGER, ALLOCATABLE, DIMENSION(:, :)              :: center
      INTEGER, DIMENSION(3)                              :: npts
      REAL(kind=dp)                                      :: alpha, dvols, fat(3), ffa, fint, vgc
      REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :)        :: delta
      REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :, :)     :: rhos
      REAL(kind=dp), DIMENSION(3, 3)                     :: f_stress, h_stress
      TYPE(greens_fn_type), POINTER                      :: green
      TYPE(mp_comm_type)                                 :: group
      TYPE(mp_para_env_type), POINTER                    :: para_env
      TYPE(pw_c1d_gs_type), DIMENSION(3)                 :: dphi_g
      TYPE(pw_c1d_gs_type), POINTER                      :: phi_g, rhob_g
      TYPE(pw_grid_type), POINTER                        :: grid_spme
      TYPE(pw_poisson_type), POINTER                     :: poisson_env
      TYPE(pw_pool_type), POINTER                        :: pw_pool
      TYPE(pw_r3d_rs_type), POINTER                      :: rhob_r
      TYPE(realspace_grid_desc_type), POINTER            :: rs_desc
      TYPE(realspace_grid_type)                          :: rden, rpot
      TYPE(realspace_grid_type), ALLOCATABLE, &
         DIMENSION(:)                                    :: drpot
 
      CALL timeset(routinen, handle)
      !-------------- INITIALISATION ---------------------
      CALL ewald_env_get(ewald_env, alpha=alpha, o_spline=o_spline, group=group, &
                         para_env=para_env)
      NULLIFY (green, poisson_env, pw_pool)
      CALL ewald_pw_get(ewald_pw, pw_big_pool=pw_pool, rs_desc=rs_desc, &
                        poisson_env=poisson_env)
      CALL pw_poisson_rebuild(poisson_env)
      green => poisson_env%green_fft
      grid_spme => pw_pool%pw_grid
 
      CALL get_pw_grid_info(grid_spme, dvol=dvols, npts=npts)
 
      npart = SIZE(particle_set)
 
      n = o_spline
      ALLOCATE (rhos(n, n, n))
 
      CALL rs_grid_create(rden, rs_desc)
      CALL rs_grid_set_box(grid_spme, rs=rden)
      CALL rs_grid_zero(rden)
 
      ALLOCATE (center(3, npart), delta(3, npart))
      CALL get_center(particle_set, box, center, delta, npts, n)
 
      !-------------- DENSITY CALCULATION ----------------
      ipart = 0
      DO
         CALL set_list(particle_set, npart, center, p1, rden, ipart)
         IF (p1 == 0) EXIT
 
         ! calculate function on small boxes
         CALL get_patch(particle_set, delta, green, p1, rhos, is_core=.false., &
                        is_shell=.false., unit_charge=.true.)
         rhos(:, :, :) = rhos(:, :, :)*mcharge(p1)
 
         ! add boxes to real space grid (big box)
         CALL dg_sum_patch(rden, rhos, center(:, p1))
      END DO
 
      NULLIFY (rhob_r)
      ALLOCATE (rhob_r)
      CALL pw_pool%create_pw(rhob_r)
 
      CALL transfer_rs2pw(rden, rhob_r)
 
      ! transform density to G space and add charge function
      NULLIFY (rhob_g)
      ALLOCATE (rhob_g)
      CALL pw_pool%create_pw(rhob_g)
      CALL pw_transfer(rhob_r, rhob_g)
      ! update charge function
      CALL pw_multiply_with(rhob_g, green%p3m_charge)
 
      !-------------- ELECTROSTATIC CALCULATION -----------
 
      ! allocate intermediate arrays
      DO i = 1, 3
         CALL pw_pool%create_pw(dphi_g(i))
      END DO
      NULLIFY (phi_g)
      ALLOCATE (phi_g)
      CALL pw_pool%create_pw(phi_g)
      IF (use_virial) THEN
         CALL pw_poisson_solve(poisson_env, rhob_g, vgc, phi_g, dphi_g, h_stress=h_stress)
      ELSE
         CALL pw_poisson_solve(poisson_env, rhob_g, vgc, phi_g, dphi_g)
      END IF
 
      CALL rs_grid_create(rpot, rs_desc)
      CALL rs_grid_set_box(grid_spme, rs=rpot)
 
      CALL pw_pool%give_back_pw(rhob_g)
      DEALLOCATE (rhob_g)
 
      CALL rs_grid_zero(rpot)
      CALL pw_multiply_with(phi_g, green%p3m_charge)
      CALL pw_transfer(phi_g, rhob_r)
      CALL pw_pool%give_back_pw(phi_g)
      DEALLOCATE (phi_g)
      CALL transfer_pw2rs(rpot, rhob_r)
 
      !---------- END OF ELECTROSTATIC CALCULATION --------
 
      !------------- STRESS TENSOR CALCULATION ------------
 
      IF (use_virial) THEN
         DO i = 1, 3
            DO j = i, 3
               f_stress(i, j) = pw_integral_a2b(dphi_g(i), dphi_g(j))
               f_stress(j, i) = f_stress(i, j)
            END DO
         END DO
         ffa = (1.0_dp/fourpi)*(0.5_dp/alpha)**2
         virial%pv_virial = virial%pv_virial - (ffa*f_stress - h_stress)/real(para_env%num_pe, dp)
      END IF
 
      !--------END OF STRESS TENSOR CALCULATION -----------
 
      IF (calculate_forces) THEN
         ! move derivative of potential to real space grid and
         ! multiply by charge function in g-space
         ALLOCATE (drpot(3))
         DO i = 1, 3
            CALL rs_grid_create(drpot(i), rs_desc)
            CALL rs_grid_set_box(grid_spme, rs=drpot(i))
            CALL pw_multiply_with(dphi_g(i), green%p3m_charge)
            CALL pw_transfer(dphi_g(i), rhob_r)
            CALL pw_pool%give_back_pw(dphi_g(i))
            CALL transfer_pw2rs(drpot(i), rhob_r)
         END DO
      ELSE
         DO i = 1, 3
            CALL pw_pool%give_back_pw(dphi_g(i))
         END DO
      END IF
      CALL pw_pool%give_back_pw(rhob_r)
      DEALLOCATE (rhob_r)
 
      !----------------- FORCE CALCULATION ----------------
 
      ipart = 0
      DO
 
         CALL set_list(particle_set, npart, center, p1, rden, ipart)
         IF (p1 == 0) EXIT
 
         ! calculate function on small boxes
         CALL get_patch(particle_set, delta, green, p1, rhos, is_core=.false., &
                        is_shell=.false., unit_charge=.true.)
 
         CALL dg_sum_patch_force_1d(rpot, rhos, center(:, p1), fint)
         gmcharge(p1, 1) = gmcharge(p1, 1) + fint*dvols
 
         IF (calculate_forces) THEN
            CALL dg_sum_patch_force_3d(drpot, rhos, center(:, p1), fat)
            gmcharge(p1, 2) = gmcharge(p1, 2) - fat(1)*dvols
            gmcharge(p1, 3) = gmcharge(p1, 3) - fat(2)*dvols
            gmcharge(p1, 4) = gmcharge(p1, 4) - fat(3)*dvols
         END IF
 
      END DO
 
      !--------------END OF FORCE CALCULATION -------------
 
      !------------------CLEANING UP ----------------------
 
      CALL rs_grid_release(rden)
      CALL rs_grid_release(rpot)
      IF (calculate_forces) THEN
         DO i = 1, 3
            CALL rs_grid_release(drpot(i))
         END DO
         DEALLOCATE (drpot)
      END IF
      DEALLOCATE (rhos)
      DEALLOCATE (center, delta)
 
      CALL timestop(handle)
 
   END SUBROUTINE tb_spme_evaluate
 
! **************************************************************************************************
!> \brief ...
!> \param gmcharge ...
!> \param mcharge ...
!> \param alpha ...
!> \param n_list ...
!> \param virial ...
!> \param use_virial ...
! **************************************************************************************************
   SUBROUTINE tb_ewald_overlap(gmcharge, mcharge, alpha, n_list, virial, use_virial)
 
      REAL(kind=dp), DIMENSION(:, :), INTENT(inout)      :: gmcharge
      REAL(kind=dp), DIMENSION(:), INTENT(in)            :: mcharge
      REAL(kind=dp), INTENT(in)                          :: alpha
      TYPE(neighbor_list_set_p_type), DIMENSION(:), &
         POINTER                                         :: n_list
      TYPE(virial_type), POINTER                         :: virial
      LOGICAL, INTENT(IN)                                :: use_virial
 
      CHARACTER(LEN=*), PARAMETER                        :: routinen = 'tb_ewald_overlap'
 
      INTEGER                                            :: handle, i, iatom, jatom, nmat
      REAL(kind=dp)                                      :: dfr, dr, fr, pfr, rij(3)
      TYPE(neighbor_list_iterator_p_type), &
         DIMENSION(:), POINTER                           :: nl_iterator
 
      CALL timeset(routinen, handle)
 
      nmat = SIZE(gmcharge, 2)
 
      CALL neighbor_list_iterator_create(nl_iterator, n_list)
      DO WHILE (neighbor_list_iterate(nl_iterator) == 0)
         CALL get_iterator_info(nl_iterator, iatom=iatom, jatom=jatom, r=rij)
 
         dr = sqrt(sum(rij(:)**2))
         IF (dr > 1.e-10) THEN
            fr = erfc(alpha*dr)/dr
            gmcharge(iatom, 1) = gmcharge(iatom, 1) + mcharge(jatom)*fr
            gmcharge(jatom, 1) = gmcharge(jatom, 1) + mcharge(iatom)*fr
            IF (nmat > 1) THEN
               dfr = -2._dp*alpha*exp(-alpha*alpha*dr*dr)*oorootpi/dr - fr/dr
               dfr = -dfr/dr
               DO i = 2, nmat
                  gmcharge(iatom, i) = gmcharge(iatom, i) - rij(i - 1)*mcharge(jatom)*dfr
                  gmcharge(jatom, i) = gmcharge(jatom, i) + rij(i - 1)*mcharge(iatom)*dfr
               END DO
            END IF
            IF (use_virial) THEN
               ! The potential update above adds both sides of the pair before the
               ! final 0.5 energy prefactor is applied. Self-image pairs therefore
               ! need the same virial prefactor as interatomic pairs.
               pfr = -dfr*mcharge(iatom)*mcharge(jatom)
               CALL virial_pair_force(virial%pv_virial, -pfr, rij, rij)
            END IF
         END IF
 
      END DO
      CALL neighbor_list_iterator_release(nl_iterator)
 
      CALL timestop(handle)
 
   END SUBROUTINE tb_ewald_overlap
 
! **************************************************************************************************
!> \brief ...
!> \param ewald_env ...
!> \param ewald_pw ...
!> \param particle_set ...
!> \param box ...
!> \param gmcharge ...
!> \param mcharge ...
! **************************************************************************************************
   SUBROUTINE tb_spme_zforce(ewald_env, ewald_pw, particle_set, box, gmcharge, mcharge)
 
      TYPE(ewald_environment_type), POINTER              :: ewald_env
      TYPE(ewald_pw_type), POINTER                       :: ewald_pw
      TYPE(particle_type), DIMENSION(:), INTENT(IN)      :: particle_set
      TYPE(cell_type), POINTER                           :: box
      REAL(kind=dp), DIMENSION(:, :), INTENT(inout)      :: gmcharge
      REAL(kind=dp), DIMENSION(:), INTENT(in)            :: mcharge
 
      CHARACTER(len=*), PARAMETER                        :: routinen = 'tb_spme_zforce'
 
      INTEGER                                            :: handle, i, ipart, n, npart, o_spline, p1
      INTEGER, ALLOCATABLE, DIMENSION(:, :)              :: center
      INTEGER, DIMENSION(3)                              :: npts
      REAL(kind=dp)                                      :: alpha, dvols, fat(3), fint, vgc
      REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :)        :: delta
      REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :, :)     :: rhos
      TYPE(greens_fn_type), POINTER                      :: green
      TYPE(mp_comm_type)                                 :: group
      TYPE(mp_para_env_type), POINTER                    :: para_env
      TYPE(pw_c1d_gs_type), DIMENSION(3)                 :: dphi_g
      TYPE(pw_c1d_gs_type), POINTER                      :: phi_g, rhob_g
      TYPE(pw_grid_type), POINTER                        :: grid_spme
      TYPE(pw_poisson_type), POINTER                     :: poisson_env
      TYPE(pw_pool_type), POINTER                        :: pw_pool
      TYPE(pw_r3d_rs_type), POINTER                      :: rhob_r
      TYPE(realspace_grid_desc_type), POINTER            :: rs_desc
      TYPE(realspace_grid_type)                          :: rden, rpot
      TYPE(realspace_grid_type), DIMENSION(3)            :: drpot
 
      CALL timeset(routinen, handle)
      !-------------- INITIALISATION ---------------------
      CALL ewald_env_get(ewald_env, alpha=alpha, o_spline=o_spline, group=group, &
                         para_env=para_env)
      NULLIFY (green, poisson_env, pw_pool)
      CALL ewald_pw_get(ewald_pw, pw_big_pool=pw_pool, rs_desc=rs_desc, &
                        poisson_env=poisson_env)
      CALL pw_poisson_rebuild(poisson_env)
      green => poisson_env%green_fft
      grid_spme => pw_pool%pw_grid
 
      CALL get_pw_grid_info(grid_spme, dvol=dvols, npts=npts)
 
      npart = SIZE(particle_set)
 
      n = o_spline
      ALLOCATE (rhos(n, n, n))
 
      CALL rs_grid_create(rden, rs_desc)
      CALL rs_grid_set_box(grid_spme, rs=rden)
      CALL rs_grid_zero(rden)
 
      ALLOCATE (center(3, npart), delta(3, npart))
      CALL get_center(particle_set, box, center, delta, npts, n)
 
      !-------------- DENSITY CALCULATION ----------------
      ipart = 0
      DO
         CALL set_list(particle_set, npart, center, p1, rden, ipart)
         IF (p1 == 0) EXIT
 
         ! calculate function on small boxes
         CALL get_patch(particle_set, delta, green, p1, rhos, is_core=.false., &
                        is_shell=.false., unit_charge=.true.)
         rhos(:, :, :) = rhos(:, :, :)*mcharge(p1)
 
         ! add boxes to real space grid (big box)
         CALL dg_sum_patch(rden, rhos, center(:, p1))
      END DO
 
      NULLIFY (rhob_r)
      ALLOCATE (rhob_r)
      CALL pw_pool%create_pw(rhob_r)
 
      CALL transfer_rs2pw(rden, rhob_r)
 
      ! transform density to G space and add charge function
      NULLIFY (rhob_g)
      ALLOCATE (rhob_g)
      CALL pw_pool%create_pw(rhob_g)
      CALL pw_transfer(rhob_r, rhob_g)
      ! update charge function
      CALL pw_multiply_with(rhob_g, green%p3m_charge)
 
      !-------------- ELECTROSTATIC CALCULATION -----------
 
      ! allocate intermediate arrays
      DO i = 1, 3
         CALL pw_pool%create_pw(dphi_g(i))
      END DO
      NULLIFY (phi_g)
      ALLOCATE (phi_g)
      CALL pw_pool%create_pw(phi_g)
      CALL pw_poisson_solve(poisson_env, rhob_g, vgc, phi_g, dphi_g)
 
      CALL rs_grid_create(rpot, rs_desc)
      CALL rs_grid_set_box(grid_spme, rs=rpot)
 
      CALL pw_pool%give_back_pw(rhob_g)
      DEALLOCATE (rhob_g)
 
      CALL rs_grid_zero(rpot)
      CALL pw_multiply_with(phi_g, green%p3m_charge)
      CALL pw_transfer(phi_g, rhob_r)
      CALL pw_pool%give_back_pw(phi_g)
      DEALLOCATE (phi_g)
      CALL transfer_pw2rs(rpot, rhob_r)
 
      !---------- END OF ELECTROSTATIC CALCULATION --------
 
      ! move derivative of potential to real space grid and
      ! multiply by charge function in g-space
      DO i = 1, 3
         CALL rs_grid_create(drpot(i), rs_desc)
         CALL rs_grid_set_box(grid_spme, rs=drpot(i))
         CALL pw_multiply_with(dphi_g(i), green%p3m_charge)
         CALL pw_transfer(dphi_g(i), rhob_r)
         CALL pw_pool%give_back_pw(dphi_g(i))
         CALL transfer_pw2rs(drpot(i), rhob_r)
      END DO
      CALL pw_pool%give_back_pw(rhob_r)
      DEALLOCATE (rhob_r)
 
      !----------------- FORCE CALCULATION ----------------
 
      ipart = 0
      DO
 
         CALL set_list(particle_set, npart, center, p1, rden, ipart)
         IF (p1 == 0) EXIT
 
         ! calculate function on small boxes
         CALL get_patch(particle_set, delta, green, p1, rhos, is_core=.false., &
                        is_shell=.false., unit_charge=.true.)
 
         CALL dg_sum_patch_force_1d(rpot, rhos, center(:, p1), fint)
         gmcharge(p1, 1) = gmcharge(p1, 1) + fint*dvols
 
         CALL dg_sum_patch_force_3d(drpot, rhos, center(:, p1), fat)
         gmcharge(p1, 2) = gmcharge(p1, 2) - fat(1)*dvols
         gmcharge(p1, 3) = gmcharge(p1, 3) - fat(2)*dvols
         gmcharge(p1, 4) = gmcharge(p1, 4) - fat(3)*dvols
 
      END DO
 
      !--------------END OF FORCE CALCULATION -------------
 
      !------------------CLEANING UP ----------------------
 
      CALL rs_grid_release(rden)
      CALL rs_grid_release(rpot)
      DO i = 1, 3
         CALL rs_grid_release(drpot(i))
      END DO
      DEALLOCATE (rhos)
      DEALLOCATE (center, delta)
 
      CALL timestop(handle)
 
   END SUBROUTINE tb_spme_zforce
 
END MODULE ewald_methods_tb