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core_ppl.F
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!--------------------------------------------------------------------------------------------------!
! CP2K: A general program to perform molecular dynamics simulations !
! Copyright 2000-2025 CP2K developers group <https://cp2k.org> !
! !
! SPDX-License-Identifier: GPL-2.0-or-later !
!--------------------------------------------------------------------------------------------------!
! **************************************************************************************************
!> \brief Calculation of the local pseudopotential contribution to the core Hamiltonian
!> <a|V(local)|b> = <a|Sum e^a*rc**2|b>
!> \par History
!> - core_ppnl refactored from qs_core_hamiltonian [Joost VandeVondele, 2008-11-01]
!> - adapted for PPL [jhu, 2009-02-23]
!> - OpenMP added [Iain Bethune, Fiona Reid, 2013-11-13]
!> - Bug fix: correct orbital pointer range [07.2014,JGH]
!> - k-point aware [07.2015,JGH]
!> - Extended by the derivatives for DFPT [Sandra Luber, Edward Ditler, 2021]
! **************************************************************************************************
MODULE core_ppl
USE ai_overlap_ppl, ONLY: ecploc_integral,&
ppl_integral,&
ppl_integral_ri
USE atomic_kind_types, ONLY: atomic_kind_type,&
get_atomic_kind_set
USE basis_set_types, ONLY: gto_basis_set_p_type,&
gto_basis_set_type
USE cp_dbcsr_api, ONLY: dbcsr_add,&
dbcsr_get_block_p,&
dbcsr_p_type
USE external_potential_types, ONLY: get_potential,&
gth_potential_type,&
sgp_potential_type
USE kinds, ONLY: dp,&
int_8
USE libgrpp_integrals, ONLY: libgrpp_local_forces_ref,&
libgrpp_local_integrals,&
libgrpp_semilocal_forces_ref,&
libgrpp_semilocal_integrals
USE lri_environment_types, ONLY: lri_kind_type
USE orbital_pointers, ONLY: init_orbital_pointers,&
ncoset
USE particle_types, ONLY: particle_type
USE qs_force_types, ONLY: qs_force_type
USE qs_kind_types, ONLY: get_qs_kind,&
get_qs_kind_set,&
qs_kind_type
USE qs_neighbor_list_types, ONLY: get_iterator_info,&
neighbor_list_iterator_create,&
neighbor_list_iterator_p_type,&
neighbor_list_iterator_release,&
neighbor_list_set_p_type,&
nl_set_sub_iterator,&
nl_sub_iterate
USE virial_methods, ONLY: virial_pair_force
USE virial_types, ONLY: virial_type
!$ USE OMP_LIB, ONLY: omp_get_max_threads, omp_get_thread_num, omp_get_num_threads
!$ USE OMP_LIB, ONLY: omp_lock_kind, &
!$ omp_init_lock, omp_set_lock, &
!$ omp_unset_lock, omp_destroy_lock
#include "./base/base_uses.f90"
IMPLICIT NONE
PRIVATE
CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'core_ppl'
PUBLIC :: build_core_ppl, build_core_ppl_ri
CONTAINS
! **************************************************************************************************
!> \brief ...
!> \param matrix_h ...
!> \param matrix_p ...
!> \param force ...
!> \param virial ...
!> \param calculate_forces ...
!> \param use_virial ...
!> \param nder ...
!> \param qs_kind_set ...
!> \param atomic_kind_set ...
!> \param particle_set ...
!> \param sab_orb ...
!> \param sac_ppl ...
!> \param nimages ...
!> \param cell_to_index ...
!> \param basis_type ...
!> \param deltaR Weighting factors of the derivatives wrt. nuclear positions
!> \param atcore ...
! **************************************************************************************************
SUBROUTINE build_core_ppl(matrix_h, matrix_p, force, virial, calculate_forces, use_virial, nder, &
qs_kind_set, atomic_kind_set, particle_set, sab_orb, sac_ppl, &
nimages, cell_to_index, basis_type, deltaR, atcore)
TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_h, matrix_p
TYPE(qs_force_type), DIMENSION(:), POINTER :: force
TYPE(virial_type), POINTER :: virial
LOGICAL, INTENT(IN) :: calculate_forces
LOGICAL :: use_virial
INTEGER :: nder
TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
TYPE(neighbor_list_set_p_type), DIMENSION(:), &
POINTER :: sab_orb, sac_ppl
INTEGER, INTENT(IN) :: nimages
INTEGER, DIMENSION(:, :, :), OPTIONAL, POINTER :: cell_to_index
CHARACTER(LEN=*), INTENT(IN) :: basis_type
REAL(KIND=dp), DIMENSION(:, :), INTENT(IN), &
OPTIONAL :: deltaR
REAL(KIND=dp), DIMENSION(:), INTENT(INOUT), &
OPTIONAL :: atcore
CHARACTER(LEN=*), PARAMETER :: routineN = 'build_core_ppl'
INTEGER, PARAMETER :: nexp_max = 30
INTEGER :: atom_a, handle, i, iatom, icol, ikind, img, irow, iset, jatom, jkind, jset, &
katom, kkind, ldai, ldsab, maxco, maxder, maxl, maxlgto, maxlppl, maxnset, maxsgf, mepos, &
n_local, natom, ncoa, ncob, nexp_lpot, nexp_ppl, nkind, nloc, nseta, nsetb, nthread, &
sgfa, sgfb, slmax, slot
INTEGER, ALLOCATABLE, DIMENSION(:) :: atom_of_kind, kind_of
INTEGER, DIMENSION(0:10) :: npot
INTEGER, DIMENSION(1:10) :: nrloc
INTEGER, DIMENSION(1:15, 0:10) :: nrpot
INTEGER, DIMENSION(3) :: cellind
INTEGER, DIMENSION(:), POINTER :: la_max, la_min, lb_max, lb_min, &
nct_lpot, npgfa, npgfb, nsgfa, nsgfb
INTEGER, DIMENSION(:, :), POINTER :: first_sgfa, first_sgfb
INTEGER, DIMENSION(nexp_max) :: nct_ppl
LOGICAL :: do_dR, doat, dokp, ecp_local, &
ecp_semi_local, found, libgrpp_local, &
lpotextended, only_gaussians
REAL(KIND=dp) :: alpha, atk0, atk1, dab, dac, dbc, f0, &
ppl_radius
REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: work
REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :, :) :: hab2_w, ppl_fwork, ppl_work
REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :, :, :) :: hab, pab
REAL(KIND=dp), ALLOCATABLE, &
DIMENSION(:, :, :, :, :) :: hab2
REAL(KIND=dp), DIMENSION(1:10) :: aloc, bloc
REAL(KIND=dp), DIMENSION(1:15, 0:10) :: apot, bpot
REAL(KIND=dp), DIMENSION(3) :: force_a, force_b, rab, rac, rbc
REAL(KIND=dp), DIMENSION(3, 3) :: pv_thread
TYPE(neighbor_list_iterator_p_type), &
DIMENSION(:), POINTER :: ap_iterator
TYPE(gto_basis_set_type), POINTER :: basis_set_a, basis_set_b
TYPE(gto_basis_set_p_type), DIMENSION(:), POINTER :: basis_set_list
TYPE(gth_potential_type), POINTER :: gth_potential
REAL(KIND=dp), DIMENSION(SIZE(particle_set)) :: at_thread
REAL(KIND=dp), DIMENSION(nexp_max) :: alpha_ppl
REAL(KIND=dp), DIMENSION(:, :), POINTER :: cval_lpot, h1_1block, h1_2block, &
h1_3block, h_block, p_block, rpgfa, &
rpgfb, sphi_a, sphi_b, zeta, zetb
REAL(KIND=dp), DIMENSION(:), POINTER :: a_local, alpha_lpot, c_local, cexp_ppl, &
set_radius_a, set_radius_b
REAL(KIND=dp), DIMENSION(4, nexp_max) :: cval_ppl
REAL(KIND=dp), DIMENSION(3, SIZE(particle_set)) :: force_thread
TYPE(sgp_potential_type), POINTER :: sgp_potential
!$ INTEGER(kind=omp_lock_kind), &
!$ ALLOCATABLE, DIMENSION(:) :: locks
!$ INTEGER :: lock_num, hash, hash1, hash2
!$ INTEGER(KIND=int_8) :: iatom8
!$ INTEGER, PARAMETER :: nlock = 501
do_dR = PRESENT(deltaR)
doat = PRESENT(atcore)
MARK_USED(int_8)
! Use internal integral routine for local ECP terms or use libgrrp
libgrpp_local = .FALSE.
IF (calculate_forces) THEN
CALL timeset(routineN//"_forces", handle)
ELSE
CALL timeset(routineN, handle)
END IF
nkind = SIZE(atomic_kind_set)
natom = SIZE(particle_set)
dokp = (nimages > 1)
IF (dokp) THEN
CPASSERT(PRESENT(cell_to_index) .AND. ASSOCIATED(cell_to_index))
END IF
IF (calculate_forces .OR. doat) THEN
IF (SIZE(matrix_p, 1) == 2) THEN
DO img = 1, nimages
CALL dbcsr_add(matrix_p(1, img)%matrix, matrix_p(2, img)%matrix, &
alpha_scalar=1.0_dp, beta_scalar=1.0_dp)
CALL dbcsr_add(matrix_p(2, img)%matrix, matrix_p(1, img)%matrix, &
alpha_scalar=-2.0_dp, beta_scalar=1.0_dp)
END DO
END IF
END IF
force_thread = 0.0_dp
at_thread = 0.0_dp
maxder = ncoset(nder)
CALL get_qs_kind_set(qs_kind_set, maxco=maxco, maxlgto=maxlgto, &
maxsgf=maxsgf, maxnset=maxnset, maxlppl=maxlppl, &
basis_type=basis_type)
maxl = MAX(maxlgto, maxlppl)
CALL init_orbital_pointers(2*maxl + 2*nder + 1)
ldsab = MAX(maxco, ncoset(maxlppl), maxsgf, maxlppl)
ldai = ncoset(maxl + nder + 1)
ALLOCATE (basis_set_list(nkind))
DO ikind = 1, nkind
CALL get_qs_kind(qs_kind_set(ikind), basis_set=basis_set_a, basis_type=basis_type)
IF (ASSOCIATED(basis_set_a)) THEN
basis_set_list(ikind)%gto_basis_set => basis_set_a
ELSE
NULLIFY (basis_set_list(ikind)%gto_basis_set)
END IF
END DO
pv_thread = 0.0_dp
nthread = 1
!$ nthread = omp_get_max_threads()
! iterator for basis/potential list
CALL neighbor_list_iterator_create(ap_iterator, sac_ppl, search=.TRUE., nthread=nthread)
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP SHARED (ap_iterator, basis_set_list, calculate_forces, use_virial, &
!$OMP matrix_h, matrix_p, atomic_kind_set, qs_kind_set, particle_set, &
!$OMP sab_orb, sac_ppl, nthread, ncoset, nkind, cell_to_index, &
!$OMP ldsab, maxnset, maxder, do_dR, deltaR, doat, libgrpp_local, &
!$OMP maxlgto, nder, maxco, dokp, locks, natom) &
!$OMP PRIVATE (ikind, jkind, iatom, jatom, rab, basis_set_a, basis_set_b, &
!$OMP first_sgfa, la_max, la_min, npgfa, nsgfa, sphi_a, &
!$OMP zeta, first_sgfb, lb_max, lb_min, npgfb, nsetb, rpgfb, set_radius_b, sphi_b, &
!$OMP zetb, dab, irow, icol, h_block, found, iset, ncoa, &
!$OMP sgfa, jset, ncob, sgfb, nsgfb, p_block, work, pab, hab, hab2, hab2_w, &
!$OMP atk0, atk1, h1_1block, h1_2block, h1_3block, kkind, nseta, &
!$OMP gth_potential, sgp_potential, alpha, cexp_ppl, lpotextended, &
!$OMP ppl_radius, nexp_lpot, nexp_ppl, alpha_ppl, alpha_lpot, nct_ppl, &
!$OMP nct_lpot, cval_ppl, cval_lpot, rac, dac, rbc, dbc, &
!$OMP set_radius_a, rpgfa, force_a, force_b, ppl_fwork, mepos, &
!$OMP slot, f0, katom, ppl_work, cellind, img, ecp_local, ecp_semi_local, &
!$OMP nloc, nrloc, aloc, bloc, n_local, a_local, c_local, &
!$OMP slmax, npot, nrpot, apot, bpot, only_gaussians, &
!$OMP ldai, hash, hash1, hash2, iatom8) &
!$OMP REDUCTION (+ : pv_thread, force_thread, at_thread )
!$OMP SINGLE
!$ ALLOCATE (locks(nlock))
!$OMP END SINGLE
!$OMP DO
!$ DO lock_num = 1, nlock
!$ call omp_init_lock(locks(lock_num))
!$ END DO
!$OMP END DO
mepos = 0
!$ mepos = omp_get_thread_num()
ALLOCATE (hab(ldsab, ldsab, maxnset, maxnset), work(ldsab, ldsab*maxder))
ldai = ncoset(2*maxlgto + 2*nder)
ALLOCATE (ppl_work(ldai, ldai, MAX(maxder, 2*maxlgto + 2*nder + 1)))
IF (calculate_forces .OR. doat) THEN
ALLOCATE (pab(maxco, maxco, maxnset, maxnset))
ldai = ncoset(maxlgto)
ALLOCATE (ppl_fwork(ldai, ldai, maxder))
END IF
!$OMP DO SCHEDULE(GUIDED)
DO slot = 1, sab_orb(1)%nl_size
!SL
IF (do_dR) THEN
ALLOCATE (hab2(ldsab, ldsab, 4, maxnset, maxnset))
ALLOCATE (hab2_w(ldsab, ldsab, 6))
ALLOCATE (ppl_fwork(ldai, ldai, maxder))
END IF
ikind = sab_orb(1)%nlist_task(slot)%ikind
jkind = sab_orb(1)%nlist_task(slot)%jkind
iatom = sab_orb(1)%nlist_task(slot)%iatom
jatom = sab_orb(1)%nlist_task(slot)%jatom
cellind(:) = sab_orb(1)%nlist_task(slot)%cell(:)
rab(1:3) = sab_orb(1)%nlist_task(slot)%r(1:3)
basis_set_a => basis_set_list(ikind)%gto_basis_set
IF (.NOT. ASSOCIATED(basis_set_a)) CYCLE
basis_set_b => basis_set_list(jkind)%gto_basis_set
IF (.NOT. ASSOCIATED(basis_set_b)) CYCLE
!$ iatom8 = INT(iatom - 1, int_8)*INT(natom, int_8) + INT(jatom, int_8)
!$ hash1 = INT(MOD(iatom8, INT(nlock, int_8)) + 1)
! basis ikind
first_sgfa => basis_set_a%first_sgf
la_max => basis_set_a%lmax
la_min => basis_set_a%lmin
npgfa => basis_set_a%npgf
nseta = basis_set_a%nset
nsgfa => basis_set_a%nsgf_set
rpgfa => basis_set_a%pgf_radius
set_radius_a => basis_set_a%set_radius
sphi_a => basis_set_a%sphi
zeta => basis_set_a%zet
! basis jkind
first_sgfb => basis_set_b%first_sgf
lb_max => basis_set_b%lmax
lb_min => basis_set_b%lmin
npgfb => basis_set_b%npgf
nsetb = basis_set_b%nset
nsgfb => basis_set_b%nsgf_set
rpgfb => basis_set_b%pgf_radius
set_radius_b => basis_set_b%set_radius
sphi_b => basis_set_b%sphi
zetb => basis_set_b%zet
dab = SQRT(SUM(rab*rab))
IF (dokp) THEN
img = cell_to_index(cellind(1), cellind(2), cellind(3))
ELSE
img = 1
END IF
! *** Use the symmetry of the first derivatives ***
IF (iatom == jatom) THEN
f0 = 1.0_dp
ELSE
f0 = 2.0_dp
END IF
! *** Create matrix blocks for a new matrix block column ***
IF (iatom <= jatom) THEN
irow = iatom
icol = jatom
ELSE
irow = jatom
icol = iatom
END IF
NULLIFY (h_block)
IF (do_dR) THEN
NULLIFY (h1_1block, h1_2block, h1_3block)
CALL dbcsr_get_block_p(matrix=matrix_h(1, img)%matrix, &
row=irow, col=icol, BLOCK=h1_1block, found=found)
CALL dbcsr_get_block_p(matrix=matrix_h(2, img)%matrix, &
row=irow, col=icol, BLOCK=h1_2block, found=found)
CALL dbcsr_get_block_p(matrix=matrix_h(3, img)%matrix, &
row=irow, col=icol, BLOCK=h1_3block, found=found)
END IF
CALL dbcsr_get_block_p(matrix_h(1, img)%matrix, irow, icol, h_block, found)
CPASSERT(found)
IF (calculate_forces .OR. doat) THEN
NULLIFY (p_block)
CALL dbcsr_get_block_p(matrix_p(1, img)%matrix, irow, icol, p_block, found)
IF (ASSOCIATED(p_block)) THEN
DO iset = 1, nseta
ncoa = npgfa(iset)*ncoset(la_max(iset))
sgfa = first_sgfa(1, iset)
DO jset = 1, nsetb
ncob = npgfb(jset)*ncoset(lb_max(jset))
sgfb = first_sgfb(1, jset)
! *** Decontract density matrix block ***
IF (iatom <= jatom) THEN
work(1:ncoa, 1:nsgfb(jset)) = MATMUL(sphi_a(1:ncoa, sgfa:sgfa + nsgfa(iset) - 1), &
p_block(sgfa:sgfa + nsgfa(iset) - 1, sgfb:sgfb + nsgfb(jset) - 1))
ELSE
work(1:ncoa, 1:nsgfb(jset)) = MATMUL(sphi_a(1:ncoa, sgfa:sgfa + nsgfa(iset) - 1), &
TRANSPOSE(p_block(sgfb:sgfb + nsgfb(jset) - 1, sgfa:sgfa + nsgfa(iset) - 1)))
END IF
pab(1:ncoa, 1:ncob, iset, jset) = MATMUL(work(1:ncoa, 1:nsgfb(jset)), &
TRANSPOSE(sphi_b(1:ncob, sgfb:sgfb + nsgfb(jset) - 1)))
END DO
END DO
END IF
END IF
hab = 0._dp
IF (do_dr) hab2 = 0._dp
! loop over all kinds for pseudopotential atoms
DO kkind = 1, nkind
CALL get_qs_kind(qs_kind_set(kkind), gth_potential=gth_potential, &
sgp_potential=sgp_potential)
ecp_semi_local = .FALSE.
only_gaussians = .TRUE.
IF (ASSOCIATED(gth_potential)) THEN
CALL get_potential(potential=gth_potential, &
alpha_ppl=alpha, cexp_ppl=cexp_ppl, &
lpot_present=lpotextended, ppl_radius=ppl_radius)
nexp_ppl = 1
alpha_ppl(1) = alpha
nct_ppl(1) = SIZE(cexp_ppl)
cval_ppl(1:nct_ppl(1), 1) = cexp_ppl(1:nct_ppl(1))
IF (lpotextended) THEN
CALL get_potential(potential=gth_potential, &
nexp_lpot=nexp_lpot, alpha_lpot=alpha_lpot, nct_lpot=nct_lpot, &
cval_lpot=cval_lpot)
CPASSERT(nexp_lpot < nexp_max)
nexp_ppl = nexp_lpot + 1
alpha_ppl(2:nexp_lpot + 1) = alpha_lpot(1:nexp_lpot)
nct_ppl(2:nexp_lpot + 1) = nct_lpot(1:nexp_lpot)
DO i = 1, nexp_lpot
cval_ppl(1:nct_lpot(i), i + 1) = cval_lpot(1:nct_lpot(i), i)
END DO
END IF
ELSE IF (ASSOCIATED(sgp_potential)) THEN
CALL get_potential(potential=sgp_potential, ecp_local=ecp_local, ecp_semi_local=ecp_semi_local, &
ppl_radius=ppl_radius)
IF (ecp_local) THEN
CALL get_potential(potential=sgp_potential, nloc=nloc, nrloc=nrloc, aloc=aloc, bloc=bloc)
nexp_ppl = nloc
CPASSERT(nexp_ppl <= nexp_max)
nct_ppl(1:nloc) = nrloc(1:nloc)
alpha_ppl(1:nloc) = bloc(1:nloc)
cval_ppl(1, 1:nloc) = aloc(1:nloc)
only_gaussians = .FALSE.
ELSE
CALL get_potential(potential=sgp_potential, n_local=n_local, a_local=a_local, c_local=c_local)
nexp_ppl = n_local
CPASSERT(nexp_ppl <= nexp_max)
nct_ppl(1:n_local) = 1
alpha_ppl(1:n_local) = a_local(1:n_local)
cval_ppl(1, 1:n_local) = c_local(1:n_local)
END IF
IF (ecp_semi_local) THEN
CALL get_potential(potential=sgp_potential, sl_lmax=slmax, &
npot=npot, nrpot=nrpot, apot=apot, bpot=bpot)
ELSEIF (ecp_local) THEN
IF (SUM(ABS(aloc(1:nloc))) < 1.0e-12_dp) CYCLE
END IF
ELSE
CYCLE
END IF
CALL nl_set_sub_iterator(ap_iterator, ikind, kkind, iatom, mepos=mepos)
DO WHILE (nl_sub_iterate(ap_iterator, mepos=mepos) == 0)
CALL get_iterator_info(ap_iterator, mepos=mepos, jatom=katom, r=rac)
dac = SQRT(SUM(rac*rac))
rbc(:) = rac(:) - rab(:)
dbc = SQRT(SUM(rbc*rbc))
IF ((MAXVAL(set_radius_a(:)) + ppl_radius < dac) .OR. &
(MAXVAL(set_radius_b(:)) + ppl_radius < dbc)) THEN
CYCLE
END IF
DO iset = 1, nseta
IF (set_radius_a(iset) + ppl_radius < dac) CYCLE
ncoa = npgfa(iset)*ncoset(la_max(iset))
sgfa = first_sgfa(1, iset)
DO jset = 1, nsetb
IF (set_radius_b(jset) + ppl_radius < dbc) CYCLE
ncob = npgfb(jset)*ncoset(lb_max(jset))
sgfb = first_sgfb(1, jset)
IF (set_radius_a(iset) + set_radius_b(jset) < dab) CYCLE
! *** Calculate the GTH pseudo potential forces ***
IF (doat) THEN
atk0 = f0*SUM(hab(1:ncoa, 1:ncob, iset, jset)* &
pab(1:ncoa, 1:ncob, iset, jset))
END IF
IF (calculate_forces) THEN
force_a(:) = 0.0_dp
force_b(:) = 0.0_dp
IF (only_gaussians) THEN
CALL ppl_integral( &
la_max(iset), la_min(iset), npgfa(iset), &
rpgfa(:, iset), zeta(:, iset), &
lb_max(jset), lb_min(jset), npgfb(jset), &
rpgfb(:, jset), zetb(:, jset), &
nexp_ppl, alpha_ppl, nct_ppl, cval_ppl, ppl_radius, &
rab, dab, rac, dac, rbc, dbc, &
hab(:, :, iset, jset), ppl_work, pab(:, :, iset, jset), &
force_a, force_b, ppl_fwork)
ELSEIF (libgrpp_local) THEN
!$OMP CRITICAL(type1)
CALL libgrpp_local_forces_ref(la_max(iset), la_min(iset), npgfa(iset), &
rpgfa(:, iset), zeta(:, iset), &
lb_max(jset), lb_min(jset), npgfb(jset), &
rpgfb(:, jset), zetb(:, jset), &
nexp_ppl, alpha_ppl, cval_ppl(1, :), nct_ppl, &
ppl_radius, rab, dab, rac, dac, dbc, &
hab(:, :, iset, jset), pab(:, :, iset, jset), &
force_a, force_b)
!$OMP END CRITICAL(type1)
ELSE
CALL ecploc_integral( &
la_max(iset), la_min(iset), npgfa(iset), &
rpgfa(:, iset), zeta(:, iset), &
lb_max(jset), lb_min(jset), npgfb(jset), &
rpgfb(:, jset), zetb(:, jset), &
nexp_ppl, alpha_ppl, nct_ppl, cval_ppl, ppl_radius, &
rab, dab, rac, dac, rbc, dbc, &
hab(:, :, iset, jset), ppl_work, pab(:, :, iset, jset), &
force_a, force_b, ppl_fwork)
END IF
IF (ecp_semi_local) THEN
!$OMP CRITICAL(type2)
CALL libgrpp_semilocal_forces_ref(la_max(iset), la_min(iset), npgfa(iset), &
rpgfa(:, iset), zeta(:, iset), &
lb_max(jset), lb_min(jset), npgfb(jset), &
rpgfb(:, jset), zetb(:, jset), &
slmax, npot, bpot, apot, nrpot, &
ppl_radius, rab, dab, rac, dac, dbc, &
hab(:, :, iset, jset), pab(:, :, iset, jset), &
force_a, force_b)
!$OMP END CRITICAL(type2)
END IF
! *** The derivatives w.r.t. atomic center c are ***
! *** calculated using the translational invariance ***
! *** of the first derivatives ***
force_thread(1, iatom) = force_thread(1, iatom) + f0*force_a(1)
force_thread(2, iatom) = force_thread(2, iatom) + f0*force_a(2)
force_thread(3, iatom) = force_thread(3, iatom) + f0*force_a(3)
force_thread(1, katom) = force_thread(1, katom) - f0*force_a(1)
force_thread(2, katom) = force_thread(2, katom) - f0*force_a(2)
force_thread(3, katom) = force_thread(3, katom) - f0*force_a(3)
force_thread(1, jatom) = force_thread(1, jatom) + f0*force_b(1)
force_thread(2, jatom) = force_thread(2, jatom) + f0*force_b(2)
force_thread(3, jatom) = force_thread(3, jatom) + f0*force_b(3)
force_thread(1, katom) = force_thread(1, katom) - f0*force_b(1)
force_thread(2, katom) = force_thread(2, katom) - f0*force_b(2)
force_thread(3, katom) = force_thread(3, katom) - f0*force_b(3)
IF (use_virial) THEN
CALL virial_pair_force(pv_thread, f0, force_a, rac)
CALL virial_pair_force(pv_thread, f0, force_b, rbc)
END IF
ELSEIF (do_dR) THEN
hab2_w = 0._dp
CALL ppl_integral( &
la_max(iset), la_min(iset), npgfa(iset), &
rpgfa(:, iset), zeta(:, iset), &
lb_max(jset), lb_min(jset), npgfb(jset), &
rpgfb(:, jset), zetb(:, jset), &
nexp_ppl, alpha_ppl, nct_ppl, cval_ppl, ppl_radius, &
rab, dab, rac, dac, rbc, dbc, &
vab=hab(:, :, iset, jset), s=ppl_work, &
hab2=hab2(:, :, :, iset, jset), hab2_work=hab2_w, fs=ppl_fwork, &
deltaR=deltaR, iatom=iatom, jatom=jatom, katom=katom)
IF (ecp_semi_local) THEN
! semi local ECP part
CPABORT("Option not implemented")
END IF
ELSE
IF (only_gaussians) THEN
!If the local part of the pseudo-potential only has Gaussian functions
!we can use CP2K native code, that can run without libgrpp installation
CALL ppl_integral( &
la_max(iset), la_min(iset), npgfa(iset), &
rpgfa(:, iset), zeta(:, iset), &
lb_max(jset), lb_min(jset), npgfb(jset), &
rpgfb(:, jset), zetb(:, jset), &
nexp_ppl, alpha_ppl, nct_ppl, cval_ppl, ppl_radius, &
rab, dab, rac, dac, rbc, dbc, hab(:, :, iset, jset), ppl_work)
ELSEIF (libgrpp_local) THEN
!If the local part of the potential is more complex, we need libgrpp
!$OMP CRITICAL(type1)
CALL libgrpp_local_integrals(la_max(iset), la_min(iset), npgfa(iset), &
rpgfa(:, iset), zeta(:, iset), &
lb_max(jset), lb_min(jset), npgfb(jset), &
rpgfb(:, jset), zetb(:, jset), &
nexp_ppl, alpha_ppl, cval_ppl(1, :), nct_ppl, &
ppl_radius, rab, dab, rac, dac, dbc, &
hab(:, :, iset, jset))
!$OMP END CRITICAL(type1)
ELSE
CALL ecploc_integral( &
la_max(iset), la_min(iset), npgfa(iset), &
rpgfa(:, iset), zeta(:, iset), &
lb_max(jset), lb_min(jset), npgfb(jset), &
rpgfb(:, jset), zetb(:, jset), &
nexp_ppl, alpha_ppl, nct_ppl, cval_ppl, ppl_radius, &
rab, dab, rac, dac, rbc, dbc, hab(:, :, iset, jset), ppl_work)
END IF
IF (ecp_semi_local) THEN
! semi local ECP part
!$OMP CRITICAL(type2)
CALL libgrpp_semilocal_integrals(la_max(iset), la_min(iset), npgfa(iset), &
rpgfa(:, iset), zeta(:, iset), &
lb_max(jset), lb_min(jset), npgfb(jset), &
rpgfb(:, jset), zetb(:, jset), &
slmax, npot, bpot, apot, nrpot, &
ppl_radius, rab, dab, rac, dac, dbc, &
hab(:, :, iset, jset))
!$OMP END CRITICAL(type2)
END IF
END IF
! calculate atomic contributions
IF (doat) THEN
atk1 = f0*SUM(hab(1:ncoa, 1:ncob, iset, jset)* &
pab(1:ncoa, 1:ncob, iset, jset))
at_thread(katom) = at_thread(katom) + (atk1 - atk0)
END IF
END DO
END DO
END DO
END DO
! *** Contract PPL integrals
IF (.NOT. do_dR) THEN
DO iset = 1, nseta
ncoa = npgfa(iset)*ncoset(la_max(iset))
sgfa = first_sgfa(1, iset)
DO jset = 1, nsetb
ncob = npgfb(jset)*ncoset(lb_max(jset))
sgfb = first_sgfb(1, jset)
!$ hash2 = MOD((iset - 1)*nsetb + jset, nlock) + 1
!$ hash = MOD(hash1 + hash2, nlock) + 1
work(1:ncoa, 1:nsgfb(jset)) = MATMUL(hab(1:ncoa, 1:ncob, iset, jset), &
sphi_b(1:ncob, sgfb:sgfb + nsgfb(jset) - 1))
!$ CALL omp_set_lock(locks(hash))
IF (iatom <= jatom) THEN
h_block(sgfa:sgfa + nsgfa(iset) - 1, sgfb:sgfb + nsgfb(jset) - 1) = &
h_block(sgfa:sgfa + nsgfa(iset) - 1, sgfb:sgfb + nsgfb(jset) - 1) + &
MATMUL(TRANSPOSE(sphi_a(1:ncoa, sgfa:sgfa + nsgfa(iset) - 1)), work(1:ncoa, 1:nsgfb(jset)))
ELSE
h_block(sgfb:sgfb + nsgfb(jset) - 1, sgfa:sgfa + nsgfa(iset) - 1) = &
h_block(sgfb:sgfb + nsgfb(jset) - 1, sgfa:sgfa + nsgfa(iset) - 1) + &
MATMUL(TRANSPOSE(work(1:ncoa, 1:nsgfb(jset))), sphi_a(1:ncoa, sgfa:sgfa + nsgfa(iset) - 1))
END IF
!$ CALL omp_unset_lock(locks(hash))
END DO
END DO
ELSE ! do_dr == .true.
DO iset = 1, nseta
ncoa = npgfa(iset)*ncoset(la_max(iset))
sgfa = first_sgfa(1, iset)
DO jset = 1, nsetb
ncob = npgfb(jset)*ncoset(lb_max(jset))
sgfb = first_sgfb(1, jset)
work(1:ncoa, 1:nsgfb(jset)) = MATMUL(hab2(1:ncoa, 1:ncob, 1, iset, jset), &
sphi_b(1:ncob, sgfb:sgfb + nsgfb(jset) - 1))
!$OMP CRITICAL(h1_1block_critical)
IF (iatom <= jatom) THEN
h1_1block(sgfa:sgfa + nsgfa(iset) - 1, sgfb:sgfb + nsgfb(jset) - 1) = &
h1_1block(sgfa:sgfa + nsgfa(iset) - 1, sgfb:sgfb + nsgfb(jset) - 1) + &
MATMUL(TRANSPOSE(sphi_a(1:ncoa, sgfa:sgfa + nsgfa(iset) - 1)), work(1:ncoa, 1:nsgfb(jset)))
ELSE
h1_1block(sgfb:sgfb + nsgfb(jset) - 1, sgfa:sgfa + nsgfa(iset) - 1) = &
h1_1block(sgfb:sgfb + nsgfb(jset) - 1, sgfa:sgfa + nsgfa(iset) - 1) + &
MATMUL(TRANSPOSE(work(1:ncoa, 1:nsgfb(jset))), sphi_a(1:ncoa, sgfa:sgfa + nsgfa(iset) - 1))
END IF
!$OMP END CRITICAL(h1_1block_critical)
work(1:ncoa, 1:nsgfb(jset)) = MATMUL(hab2(1:ncoa, 1:ncob, 2, iset, jset), &
sphi_b(1:ncob, sgfb:sgfb + nsgfb(jset) - 1))
!$OMP CRITICAL(h1_2block_critical)
IF (iatom <= jatom) THEN
h1_2block(sgfa:sgfa + nsgfa(iset) - 1, sgfb:sgfb + nsgfb(jset) - 1) = &
h1_2block(sgfa:sgfa + nsgfa(iset) - 1, sgfb:sgfb + nsgfb(jset) - 1) + &
MATMUL(TRANSPOSE(sphi_a(1:ncoa, sgfa:sgfa + nsgfa(iset) - 1)), work(1:ncoa, 1:nsgfb(jset)))
ELSE
h1_2block(sgfb:sgfb + nsgfb(jset) - 1, sgfa:sgfa + nsgfa(iset) - 1) = &
h1_2block(sgfb:sgfb + nsgfb(jset) - 1, sgfa:sgfa + nsgfa(iset) - 1) + &
MATMUL(TRANSPOSE(work(1:ncoa, 1:nsgfb(jset))), sphi_a(1:ncoa, sgfa:sgfa + nsgfa(iset) - 1))
END IF
!$OMP END CRITICAL(h1_2block_critical)
work(1:ncoa, 1:nsgfb(jset)) = MATMUL(hab2(1:ncoa, 1:ncob, 3, iset, jset), &
sphi_b(1:ncob, sgfb:sgfb + nsgfb(jset) - 1))
!$OMP CRITICAL(h1_3block_critical)
IF (iatom <= jatom) THEN
h1_3block(sgfa:sgfa + nsgfa(iset) - 1, sgfb:sgfb + nsgfb(jset) - 1) = &
h1_3block(sgfa:sgfa + nsgfa(iset) - 1, sgfb:sgfb + nsgfb(jset) - 1) + &
MATMUL(TRANSPOSE(sphi_a(1:ncoa, sgfa:sgfa + nsgfa(iset) - 1)), work(1:ncoa, 1:nsgfb(jset)))
ELSE
h1_3block(sgfb:sgfb + nsgfb(jset) - 1, sgfa:sgfa + nsgfa(iset) - 1) = &
h1_3block(sgfb:sgfb + nsgfb(jset) - 1, sgfa:sgfa + nsgfa(iset) - 1) + &
MATMUL(TRANSPOSE(work(1:ncoa, 1:nsgfb(jset))), sphi_a(1:ncoa, sgfa:sgfa + nsgfa(iset) - 1))
END IF
!$OMP END CRITICAL(h1_3block_critical)
END DO
END DO
END IF
IF (do_dR) DEALLOCATE (hab2, ppl_fwork, hab2_w)
END DO ! slot
DEALLOCATE (hab, work, ppl_work)
IF (calculate_forces .OR. doat) THEN
DEALLOCATE (pab, ppl_fwork)
END IF
!$OMP DO
!$ DO lock_num = 1, nlock
!$ call omp_destroy_lock(locks(lock_num))
!$ END DO
!$OMP END DO
!$OMP SINGLE
!$ DEALLOCATE (locks)
!$OMP END SINGLE NOWAIT
!$OMP END PARALLEL
CALL neighbor_list_iterator_release(ap_iterator)
DEALLOCATE (basis_set_list)
IF (calculate_forces .OR. doat) THEN
! *** If LSD, then recover alpha density and beta density ***
! *** from the total density (1) and the spin density (2) ***
IF (SIZE(matrix_p, 1) == 2) THEN
DO img = 1, nimages
CALL dbcsr_add(matrix_p(1, img)%matrix, matrix_p(2, img)%matrix, &
alpha_scalar=0.5_dp, beta_scalar=0.5_dp)
CALL dbcsr_add(matrix_p(2, img)%matrix, matrix_p(1, img)%matrix, &
alpha_scalar=-1.0_dp, beta_scalar=1.0_dp)
END DO
END IF
END IF
IF (calculate_forces) THEN
CALL get_atomic_kind_set(atomic_kind_set, atom_of_kind=atom_of_kind, kind_of=kind_of)
!$OMP DO
DO iatom = 1, natom
atom_a = atom_of_kind(iatom)
ikind = kind_of(iatom)
force(ikind)%gth_ppl(:, atom_a) = force(ikind)%gth_ppl(:, atom_a) + force_thread(:, iatom)
END DO
!$OMP END DO
DEALLOCATE (atom_of_kind, kind_of)
END IF
IF (doat) THEN
atcore(1:natom) = atcore(1:natom) + at_thread(1:natom)
END IF
IF (calculate_forces .AND. use_virial) THEN
virial%pv_ppl = virial%pv_ppl + pv_thread
virial%pv_virial = virial%pv_virial + pv_thread
END IF
CALL timestop(handle)
END SUBROUTINE build_core_ppl
! **************************************************************************************************
!> \brief ...
!> \param lri_ppl_coef ...
!> \param force ...
!> \param virial ...
!> \param calculate_forces ...
!> \param use_virial ...
!> \param qs_kind_set ...
!> \param atomic_kind_set ...
!> \param particle_set ...
!> \param sac_ppl ...
!> \param basis_type ...
! **************************************************************************************************
SUBROUTINE build_core_ppl_ri(lri_ppl_coef, force, virial, calculate_forces, use_virial, &
qs_kind_set, atomic_kind_set, particle_set, sac_ppl, &
basis_type)
TYPE(lri_kind_type), DIMENSION(:), POINTER :: lri_ppl_coef
TYPE(qs_force_type), DIMENSION(:), POINTER :: force
TYPE(virial_type), POINTER :: virial
LOGICAL, INTENT(IN) :: calculate_forces
LOGICAL :: use_virial
TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
TYPE(neighbor_list_set_p_type), DIMENSION(:), &
POINTER :: sac_ppl
CHARACTER(LEN=*), INTENT(IN) :: basis_type
CHARACTER(LEN=*), PARAMETER :: routineN = 'build_core_ppl_ri'
INTEGER, PARAMETER :: nexp_max = 30
INTEGER :: atom_a, handle, i, iatom, ikind, iset, katom, kkind, maxco, maxsgf, n_local, &
natom, ncoa, nexp_lpot, nexp_ppl, nfun, nkind, nloc, nseta, sgfa, sgfb, slot
INTEGER, ALLOCATABLE, DIMENSION(:) :: atom_of_kind, kind_of
INTEGER, DIMENSION(1:10) :: nrloc
INTEGER, DIMENSION(:), POINTER :: la_max, la_min, nct_lpot, npgfa, nsgfa
INTEGER, DIMENSION(:, :), POINTER :: first_sgfa
INTEGER, DIMENSION(nexp_max) :: nct_ppl
LOGICAL :: ecp_local, ecp_semi_local, lpotextended
REAL(KIND=dp) :: alpha, dac, ppl_radius
REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: va, work
REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: dva, dvas
REAL(KIND=dp), DIMENSION(1:10) :: aloc, bloc
REAL(KIND=dp), DIMENSION(3) :: force_a, rac
REAL(KIND=dp), DIMENSION(3, 3) :: pv_thread
TYPE(gto_basis_set_type), POINTER :: basis_set
TYPE(gto_basis_set_p_type), DIMENSION(:), POINTER :: basis_set_list
TYPE(gth_potential_type), POINTER :: gth_potential
REAL(KIND=dp), DIMENSION(nexp_max) :: alpha_ppl
REAL(KIND=dp), DIMENSION(:, :), POINTER :: bcon, cval_lpot, rpgfa, sphi_a, zeta
REAL(KIND=dp), DIMENSION(:), POINTER :: a_local, alpha_lpot, c_local, cexp_ppl, &
set_radius_a
REAL(KIND=dp), DIMENSION(4, nexp_max) :: cval_ppl
REAL(KIND=dp), DIMENSION(3, SIZE(particle_set)) :: force_thread
TYPE(sgp_potential_type), POINTER :: sgp_potential
!$ INTEGER(kind=omp_lock_kind), &
!$ ALLOCATABLE, DIMENSION(:) :: locks
!$ INTEGER :: lock_num, hash
!$ INTEGER, PARAMETER :: nlock = 501
IF (calculate_forces) THEN
CALL timeset(routineN//"_forces", handle)
ELSE
CALL timeset(routineN, handle)
END IF
nkind = SIZE(atomic_kind_set)
natom = SIZE(particle_set)
force_thread = 0.0_dp
pv_thread = 0.0_dp
CALL get_atomic_kind_set(atomic_kind_set, atom_of_kind=atom_of_kind, kind_of=kind_of)
ALLOCATE (basis_set_list(nkind))
DO ikind = 1, nkind
CALL get_qs_kind(qs_kind_set(ikind), basis_set=basis_set, basis_type=basis_type)
IF (ASSOCIATED(basis_set)) THEN
basis_set_list(ikind)%gto_basis_set => basis_set
ELSE
NULLIFY (basis_set_list(ikind)%gto_basis_set)
END IF
END DO
CALL get_qs_kind_set(qs_kind_set, maxco=maxco, maxsgf=maxsgf, basis_type=basis_type)
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP SHARED (maxco,maxsgf,basis_set_list,calculate_forces,lri_ppl_coef,qs_kind_set,&
!$OMP locks,natom,use_virial,virial,ncoset,atom_of_kind,sac_ppl) &
!$OMP PRIVATE (ikind,kkind,iatom,katom,atom_a,rac,va,dva,dvas,basis_set,slot,&
!$OMP first_sgfa,la_max,la_min,npgfa,nseta,nsgfa,rpgfa,set_radius_a,&
!$OMP sphi_a,zeta,gth_potential,sgp_potential,alpha,cexp_ppl,lpotextended,ppl_radius,&
!$OMP nexp_ppl,alpha_ppl,nct_ppl,cval_ppl,nloc,n_local,nrloc,a_local,aloc,bloc,c_local,nfun,work,&
!$OMP hash,dac,force_a,iset,sgfa,sgfb,ncoa,bcon,cval_lpot,nct_lpot,alpha_lpot,nexp_lpot,&
!$OMP ecp_local,ecp_semi_local) &
!$OMP REDUCTION (+ : pv_thread, force_thread )
!$OMP SINGLE
!$ ALLOCATE (locks(nlock))
!$OMP END SINGLE
!$OMP DO
!$ DO lock_num = 1, nlock
!$ call omp_init_lock(locks(lock_num))
!$ END DO
!$OMP END DO
ALLOCATE (va(maxco), work(maxsgf))
IF (calculate_forces) THEN
ALLOCATE (dva(maxco, 3), dvas(maxco, 3))
END IF
!$OMP DO SCHEDULE(GUIDED)
DO slot = 1, sac_ppl(1)%nl_size
ikind = sac_ppl(1)%nlist_task(slot)%ikind
kkind = sac_ppl(1)%nlist_task(slot)%jkind
iatom = sac_ppl(1)%nlist_task(slot)%iatom
katom = sac_ppl(1)%nlist_task(slot)%jatom
rac(1:3) = sac_ppl(1)%nlist_task(slot)%r(1:3)
atom_a = atom_of_kind(iatom)
basis_set => basis_set_list(ikind)%gto_basis_set
IF (.NOT. ASSOCIATED(basis_set)) CYCLE
! basis ikind
first_sgfa => basis_set%first_sgf
la_max => basis_set%lmax
la_min => basis_set%lmin
npgfa => basis_set%npgf
nseta = basis_set%nset
nsgfa => basis_set%nsgf_set
nfun = basis_set%nsgf
rpgfa => basis_set%pgf_radius
set_radius_a => basis_set%set_radius
sphi_a => basis_set%sphi
zeta => basis_set%zet
CALL get_qs_kind(qs_kind_set(kkind), gth_potential=gth_potential, &
sgp_potential=sgp_potential)
ecp_semi_local = .FALSE.
IF (ASSOCIATED(gth_potential)) THEN
CALL get_potential(potential=gth_potential, &
alpha_ppl=alpha, cexp_ppl=cexp_ppl, &
lpot_present=lpotextended, ppl_radius=ppl_radius)
nexp_ppl = 1
alpha_ppl(1) = alpha
nct_ppl(1) = SIZE(cexp_ppl)
cval_ppl(1:nct_ppl(1), 1) = cexp_ppl(1:nct_ppl(1))
IF (lpotextended) THEN
CALL get_potential(potential=gth_potential, &
nexp_lpot=nexp_lpot, alpha_lpot=alpha_lpot, nct_lpot=nct_lpot, cval_lpot=cval_lpot)
CPASSERT(nexp_lpot < nexp_max)
nexp_ppl = nexp_lpot + 1
alpha_ppl(2:nexp_lpot + 1) = alpha_lpot(1:nexp_lpot)
nct_ppl(2:nexp_lpot + 1) = nct_lpot(1:nexp_lpot)
DO i = 1, nexp_lpot
cval_ppl(1:nct_lpot(i), i + 1) = cval_lpot(1:nct_lpot(i), i)
END DO
END IF
ELSE IF (ASSOCIATED(sgp_potential)) THEN
CALL get_potential(potential=sgp_potential, ecp_local=ecp_local, ecp_semi_local=ecp_semi_local, &
ppl_radius=ppl_radius)
CPASSERT(.NOT. ecp_semi_local)
IF (ecp_local) THEN
CALL get_potential(potential=sgp_potential, nloc=nloc, nrloc=nrloc, aloc=aloc, bloc=bloc)
IF (SUM(ABS(aloc(1:nloc))) < 1.0e-12_dp) CYCLE
nexp_ppl = nloc
CPASSERT(nexp_ppl <= nexp_max)
nct_ppl(1:nloc) = nrloc(1:nloc)
alpha_ppl(1:nloc) = bloc(1:nloc)
cval_ppl(1, 1:nloc) = aloc(1:nloc)
ELSE
CALL get_potential(potential=sgp_potential, n_local=n_local, a_local=a_local, c_local=c_local)
nexp_ppl = n_local
CPASSERT(nexp_ppl <= nexp_max)
nct_ppl(1:n_local) = 1
alpha_ppl(1:n_local) = a_local(1:n_local)
cval_ppl(1, 1:n_local) = c_local(1:n_local)
END IF
ELSE
CYCLE
END IF
dac = SQRT(SUM(rac*rac))
IF ((MAXVAL(set_radius_a(:)) + ppl_radius < dac)) CYCLE
IF (calculate_forces) force_a = 0.0_dp
work(1:nfun) = 0.0_dp
DO iset = 1, nseta
IF (set_radius_a(iset) + ppl_radius < dac) CYCLE
! integrals
IF (calculate_forces) THEN
va = 0.0_dp
dva = 0.0_dp
CALL ppl_integral_ri( &
la_max(iset), la_min(iset), npgfa(iset), rpgfa(:, iset), zeta(:, iset), &
nexp_ppl, alpha_ppl, nct_ppl, cval_ppl, ppl_radius, &
-rac, dac, va, dva)
ELSE
va = 0.0_dp
CALL ppl_integral_ri( &
la_max(iset), la_min(iset), npgfa(iset), rpgfa(:, iset), zeta(:, iset), &
nexp_ppl, alpha_ppl, nct_ppl, cval_ppl, ppl_radius, &
-rac, dac, va)
END IF
! contraction
sgfa = first_sgfa(1, iset)
sgfb = sgfa + nsgfa(iset) - 1
ncoa = npgfa(iset)*ncoset(la_max(iset))
bcon => sphi_a(1:ncoa, sgfa:sgfb)
work(sgfa:sgfb) = MATMUL(TRANSPOSE(bcon), va(1:ncoa))
IF (calculate_forces) THEN
dvas(1:nsgfa(iset), 1:3) = MATMUL(TRANSPOSE(bcon), dva(1:ncoa, 1:3))
force_a(1) = force_a(1) + SUM(lri_ppl_coef(ikind)%acoef(atom_a, sgfa:sgfb)*dvas(1:nsgfa(iset), 1))
force_a(2) = force_a(2) + SUM(lri_ppl_coef(ikind)%acoef(atom_a, sgfa:sgfb)*dvas(1:nsgfa(iset), 2))
force_a(3) = force_a(3) + SUM(lri_ppl_coef(ikind)%acoef(atom_a, sgfa:sgfb)*dvas(1:nsgfa(iset), 3))
END IF
END DO
!$ hash = MOD(iatom, nlock) + 1
!$ CALL omp_set_lock(locks(hash))
lri_ppl_coef(ikind)%v_int(atom_a, 1:nfun) = lri_ppl_coef(ikind)%v_int(atom_a, 1:nfun) + work(1:nfun)
!$ CALL omp_unset_lock(locks(hash))
IF (calculate_forces) THEN
force_thread(1, iatom) = force_thread(1, iatom) + force_a(1)
force_thread(2, iatom) = force_thread(2, iatom) + force_a(2)
force_thread(3, iatom) = force_thread(3, iatom) + force_a(3)
force_thread(1, katom) = force_thread(1, katom) - force_a(1)
force_thread(2, katom) = force_thread(2, katom) - force_a(2)
force_thread(3, katom) = force_thread(3, katom) - force_a(3)
IF (use_virial) THEN
CALL virial_pair_force(pv_thread, 1.0_dp, force_a, rac)