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core_ppnl.F
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!--------------------------------------------------------------------------------------------------!
! CP2K: A general program to perform molecular dynamics simulations !
! Copyright 2000-2021 CP2K developers group <https://cp2k.org> !
! !
! SPDX-License-Identifier: GPL-2.0-or-later !
!--------------------------------------------------------------------------------------------------!
! **************************************************************************************************
!> \brief Calculation of the non-local pseudopotential contribution to the core Hamiltonian
!> <a|V(non-local)|b> = <a|p(l,i)>*h(i,j)*<p(l,j)|b>
!> \par History
!> - refactered from qs_core_hamiltian [Joost VandeVondele, 2008-11-01]
!> - full rewrite [jhu, 2009-01-23]
! **************************************************************************************************
MODULE core_ppnl
USE ai_overlap, ONLY: overlap
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 dbcsr_api, ONLY: dbcsr_add,&
dbcsr_get_block_p,&
dbcsr_p_type
USE external_potential_types, ONLY: gth_potential_p_type,&
gth_potential_type,&
sgp_potential_p_type,&
sgp_potential_type
USE kinds, ONLY: dp,&
int_8
USE orbital_pointers, ONLY: init_orbital_pointers,&
nco,&
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: neighbor_list_set_p_type
USE sap_kind_types, ONLY: alist_type,&
clist_type,&
get_alist,&
release_sap_int,&
sap_int_type,&
sap_sort
USE virial_methods, ONLY: virial_pair_force
USE virial_types, ONLY: virial_type
!$ 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_ppnl'
PUBLIC :: build_core_ppnl
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 sap_ppnl ...
!> \param eps_ppnl ...
!> \param nimages ...
!> \param cell_to_index ...
!> \param basis_type ...
! **************************************************************************************************
SUBROUTINE build_core_ppnl(matrix_h, matrix_p, force, virial, calculate_forces, use_virial, nder, &
qs_kind_set, atomic_kind_set, particle_set, sab_orb, sap_ppnl, eps_ppnl, &
nimages, cell_to_index, basis_type)
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, sap_ppnl
REAL(KIND=dp), INTENT(IN) :: eps_ppnl
INTEGER, INTENT(IN) :: nimages
INTEGER, DIMENSION(:, :, :), POINTER :: cell_to_index
CHARACTER(LEN=*), INTENT(IN) :: basis_type
CHARACTER(LEN=*), PARAMETER :: routineN = 'build_core_ppnl'
INTEGER :: atom_a, first_col, handle, i, iab, iac, iatom, ibc, icol, ikind, ilist, img, &
irow, iset, j, jatom, jkind, jneighbor, kac, katom, kbc, kkind, l, lc_max, lc_min, ldai, &
ldsab, lppnl, maxco, maxder, maxl, maxlgto, maxlppnl, maxppnl, maxsgf, na, natom, nb, &
ncoa, ncoc, nkind, nlist, nneighbor, nnl, np, nppnl, nprjc, nseta, nsgfa, prjc, sgfa, slot
INTEGER, ALLOCATABLE, DIMENSION(:) :: atom_of_kind, kind_of
INTEGER, DIMENSION(3) :: cell_b, cell_c
INTEGER, DIMENSION(:), POINTER :: la_max, la_min, npgfa, nprj_ppnl, &
nsgf_seta
INTEGER, DIMENSION(:, :), POINTER :: first_sgfa
LOGICAL :: dogth, dokp, found, ppnl_present
LOGICAL, DIMENSION(0:9) :: is_nonlocal
REAL(KIND=dp) :: dac, f0, ppnl_radius
REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: radp
REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: sab, work
REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :, :) :: ai_work
REAL(KIND=dp), DIMENSION(1) :: rprjc, zetc
REAL(KIND=dp), DIMENSION(3) :: fa, fb, rab, rac, rbc
REAL(KIND=dp), DIMENSION(3, 3) :: pv_thread
TYPE(gto_basis_set_type), POINTER :: orb_basis_set
TYPE(gto_basis_set_p_type), DIMENSION(:), POINTER :: basis_set
TYPE(gth_potential_type), POINTER :: gth_potential
TYPE(gth_potential_p_type), DIMENSION(:), POINTER :: gpotential
TYPE(clist_type), POINTER :: clist
TYPE(alist_type), POINTER :: alist_ac, alist_bc
REAL(KIND=dp), DIMENSION(:, :, :), POINTER :: achint, acint, bchint, bcint, c_nl
REAL(KIND=dp), DIMENSION(:, :), POINTER :: cprj, h_block, h_nl, p_block, rpgfa, &
sphi_a, vprj_ppnl, zeta
REAL(KIND=dp), DIMENSION(:), POINTER :: a_nl, alpha_ppnl, hprj, set_radius_a
REAL(KIND=dp), DIMENSION(3, SIZE(particle_set)) :: force_thread
TYPE(sap_int_type), DIMENSION(:), POINTER :: sap_int
TYPE(sgp_potential_p_type), DIMENSION(:), POINTER :: spotential
TYPE(sgp_potential_type), POINTER :: sgp_potential
!$ INTEGER(kind=omp_lock_kind), &
!$ ALLOCATABLE, DIMENSION(:) :: locks
!$ INTEGER(KIND=int_8) :: iatom8
!$ INTEGER :: lock_num, hash
!$ INTEGER, PARAMETER :: nlock = 501
MARK_USED(int_8)
IF (calculate_forces) THEN
CALL timeset(routineN//"_forces", handle)
ELSE
CALL timeset(routineN, handle)
ENDIF
ppnl_present = ASSOCIATED(sap_ppnl)
IF (ppnl_present) THEN
nkind = SIZE(atomic_kind_set)
natom = SIZE(particle_set)
dokp = (nimages > 1)
IF (calculate_forces) 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
maxder = ncoset(nder)
CALL get_qs_kind_set(qs_kind_set, &
maxco=maxco, &
maxlgto=maxlgto, &
maxsgf=maxsgf, &
maxlppnl=maxlppnl, &
maxppnl=maxppnl, &
basis_type=basis_type)
maxl = MAX(maxlgto, maxlppnl)
CALL init_orbital_pointers(maxl + nder + 1)
ldsab = MAX(maxco, ncoset(maxlppnl), maxsgf, maxppnl)
ldai = ncoset(maxl + nder + 1)
!sap_int needs to be shared as multiple threads need to access this
ALLOCATE (sap_int(nkind*nkind))
DO i = 1, nkind*nkind
NULLIFY (sap_int(i)%alist, sap_int(i)%asort, sap_int(i)%aindex)
sap_int(i)%nalist = 0
END DO
!set up direct access to basis and potential
ALLOCATE (basis_set(nkind), gpotential(nkind), spotential(nkind))
DO ikind = 1, nkind
CALL get_qs_kind(qs_kind_set(ikind), basis_set=orb_basis_set, basis_type=basis_type)
IF (ASSOCIATED(orb_basis_set)) THEN
basis_set(ikind)%gto_basis_set => orb_basis_set
ELSE
NULLIFY (basis_set(ikind)%gto_basis_set)
END IF
CALL get_qs_kind(qs_kind_set(ikind), gth_potential=gth_potential, sgp_potential=sgp_potential)
NULLIFY (gpotential(ikind)%gth_potential)
NULLIFY (spotential(ikind)%sgp_potential)
IF (ASSOCIATED(gth_potential)) THEN
gpotential(ikind)%gth_potential => gth_potential
ELSE IF (ASSOCIATED(sgp_potential)) THEN
spotential(ikind)%sgp_potential => sgp_potential
END IF
END DO
!allocate sap int
DO slot = 1, sap_ppnl(1)%nl_size
ikind = sap_ppnl(1)%nlist_task(slot)%ikind
kkind = sap_ppnl(1)%nlist_task(slot)%jkind
iatom = sap_ppnl(1)%nlist_task(slot)%iatom
katom = sap_ppnl(1)%nlist_task(slot)%jatom
nlist = sap_ppnl(1)%nlist_task(slot)%nlist
ilist = sap_ppnl(1)%nlist_task(slot)%ilist
nneighbor = sap_ppnl(1)%nlist_task(slot)%nnode
iac = ikind + nkind*(kkind - 1)
IF (.NOT. ASSOCIATED(basis_set(ikind)%gto_basis_set)) CYCLE
IF (.NOT. ASSOCIATED(gpotential(kkind)%gth_potential) .AND. &
.NOT. ASSOCIATED(spotential(kkind)%sgp_potential)) CYCLE
IF (.NOT. ASSOCIATED(sap_int(iac)%alist)) THEN
sap_int(iac)%a_kind = ikind
sap_int(iac)%p_kind = kkind
sap_int(iac)%nalist = nlist
ALLOCATE (sap_int(iac)%alist(nlist))
DO i = 1, nlist
NULLIFY (sap_int(iac)%alist(i)%clist)
sap_int(iac)%alist(i)%aatom = 0
sap_int(iac)%alist(i)%nclist = 0
END DO
END IF
IF (.NOT. ASSOCIATED(sap_int(iac)%alist(ilist)%clist)) THEN
sap_int(iac)%alist(ilist)%aatom = iatom
sap_int(iac)%alist(ilist)%nclist = nneighbor
ALLOCATE (sap_int(iac)%alist(ilist)%clist(nneighbor))
DO i = 1, nneighbor
sap_int(iac)%alist(ilist)%clist(i)%catom = 0
END DO
END IF
END DO
!calculate the overlap integrals <a|p>
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP SHARED (basis_set, gpotential, spotential, maxder, ncoset, &
!$OMP sap_ppnl, sap_int, nkind, ldsab, ldai, nder, nco ) &
!$OMP PRIVATE (ikind, kkind, iatom, katom, nlist, ilist, nneighbor, jneighbor, &
!$OMP cell_c, rac, iac, first_sgfa, la_max, la_min, npgfa, nseta, nsgfa, nsgf_seta, &
!$OMP slot, sphi_a, zeta, cprj, hprj, lppnl, nppnl, nprj_ppnl, &
!$OMP clist, iset, ncoa, sgfa, prjc, work, sab, ai_work, nprjc, ppnl_radius, &
!$OMP ncoc, rpgfa, first_col, vprj_ppnl, i, j, l, dogth, &
!$OMP set_radius_a, rprjc, dac, lc_max, lc_min, zetc, alpha_ppnl, &
!$OMP na, nb, np, nnl, is_nonlocal, a_nl, h_nl, c_nl, radp)
ALLOCATE (sab(ldsab, ldsab*maxder), work(ldsab, ldsab*maxder))
sab = 0.0_dp
ALLOCATE (ai_work(ldai, ldai, ncoset(nder + 1)))
ai_work = 0.0_dp
!$OMP DO SCHEDULE(GUIDED)
DO slot = 1, sap_ppnl(1)%nl_size
ikind = sap_ppnl(1)%nlist_task(slot)%ikind
kkind = sap_ppnl(1)%nlist_task(slot)%jkind
iatom = sap_ppnl(1)%nlist_task(slot)%iatom
katom = sap_ppnl(1)%nlist_task(slot)%jatom
nlist = sap_ppnl(1)%nlist_task(slot)%nlist
ilist = sap_ppnl(1)%nlist_task(slot)%ilist
nneighbor = sap_ppnl(1)%nlist_task(slot)%nnode
jneighbor = sap_ppnl(1)%nlist_task(slot)%inode
cell_c(:) = sap_ppnl(1)%nlist_task(slot)%cell(:)
rac(1:3) = sap_ppnl(1)%nlist_task(slot)%r(1:3)
iac = ikind + nkind*(kkind - 1)
IF (.NOT. ASSOCIATED(basis_set(ikind)%gto_basis_set)) CYCLE
! get definition of basis set
first_sgfa => basis_set(ikind)%gto_basis_set%first_sgf
la_max => basis_set(ikind)%gto_basis_set%lmax
la_min => basis_set(ikind)%gto_basis_set%lmin
npgfa => basis_set(ikind)%gto_basis_set%npgf
nseta = basis_set(ikind)%gto_basis_set%nset
nsgfa = basis_set(ikind)%gto_basis_set%nsgf
nsgf_seta => basis_set(ikind)%gto_basis_set%nsgf_set
rpgfa => basis_set(ikind)%gto_basis_set%pgf_radius
set_radius_a => basis_set(ikind)%gto_basis_set%set_radius
sphi_a => basis_set(ikind)%gto_basis_set%sphi
zeta => basis_set(ikind)%gto_basis_set%zet
! get definition of PP projectors
IF (ASSOCIATED(gpotential(kkind)%gth_potential)) THEN
! GTH potential
dogth = .TRUE.
alpha_ppnl => gpotential(kkind)%gth_potential%alpha_ppnl
cprj => gpotential(kkind)%gth_potential%cprj
lppnl = gpotential(kkind)%gth_potential%lppnl
nppnl = gpotential(kkind)%gth_potential%nppnl
nprj_ppnl => gpotential(kkind)%gth_potential%nprj_ppnl
ppnl_radius = gpotential(kkind)%gth_potential%ppnl_radius
vprj_ppnl => gpotential(kkind)%gth_potential%vprj_ppnl
ELSE IF (ASSOCIATED(spotential(kkind)%sgp_potential)) THEN
! SGP potential
dogth = .FALSE.
nprjc = spotential(kkind)%sgp_potential%nppnl
IF (nprjc == 0) CYCLE
nnl = spotential(kkind)%sgp_potential%n_nonlocal
lppnl = spotential(kkind)%sgp_potential%lmax
is_nonlocal = .FALSE.
is_nonlocal(0:lppnl) = spotential(kkind)%sgp_potential%is_nonlocal(0:lppnl)
a_nl => spotential(kkind)%sgp_potential%a_nonlocal
h_nl => spotential(kkind)%sgp_potential%h_nonlocal
c_nl => spotential(kkind)%sgp_potential%c_nonlocal
ppnl_radius = spotential(kkind)%sgp_potential%ppnl_radius
ALLOCATE (radp(nnl))
radp(:) = ppnl_radius
cprj => spotential(kkind)%sgp_potential%cprj_ppnl
hprj => spotential(kkind)%sgp_potential%vprj_ppnl
nppnl = SIZE(cprj, 2)
ELSE
CYCLE
END IF
dac = SQRT(SUM(rac*rac))
clist => sap_int(iac)%alist(ilist)%clist(jneighbor)
clist%catom = katom
clist%cell = cell_c
clist%rac = rac
ALLOCATE (clist%acint(nsgfa, nppnl, maxder), &
clist%achint(nsgfa, nppnl, maxder))
clist%acint = 0._dp
clist%achint = 0._dp
clist%nsgf_cnt = 0
NULLIFY (clist%sgf_list)
DO iset = 1, nseta
ncoa = npgfa(iset)*ncoset(la_max(iset))
sgfa = first_sgfa(1, iset)
IF (dogth) THEN
! GTH potential
prjc = 1
work = 0._dp
DO l = 0, lppnl
nprjc = nprj_ppnl(l)*nco(l)
IF (nprjc == 0) CYCLE
rprjc(1) = ppnl_radius
IF (set_radius_a(iset) + rprjc(1) < dac) CYCLE
lc_max = l + 2*(nprj_ppnl(l) - 1)
lc_min = l
zetc(1) = alpha_ppnl(l)
ncoc = ncoset(lc_max)
! *** Calculate the primitive overlap integrals ***
CALL overlap(la_max(iset), la_min(iset), npgfa(iset), rpgfa(:, iset), zeta(:, iset), &
lc_max, lc_min, 1, rprjc, zetc, rac, dac, sab, nder, .TRUE., ai_work, ldai)
! *** Transformation step projector functions (cartesian->spherical) ***
na = ncoa
nb = nprjc
np = ncoc
DO i = 1, maxder
first_col = (i - 1)*ldsab
! CALL dgemm("N", "N", ncoa, nprjc, ncoc, 1.0_dp, sab(1, first_col + 1), SIZE(sab, 1), &
! cprj(1, prjc), SIZE(cprj, 1), 0.0_dp, work(1, first_col + prjc), ldsab)
work(1:na, first_col + prjc:first_col + prjc + nb - 1) = &
MATMUL(sab(1:na, first_col + 1:first_col + np), cprj(1:np, prjc:prjc + nb - 1))
END DO
prjc = prjc + nprjc
END DO
na = nsgf_seta(iset)
nb = nppnl
np = ncoa
DO i = 1, maxder
first_col = (i - 1)*ldsab + 1
! *** Contraction step (basis functions) ***
! CALL dgemm("T", "N", nsgf_seta(iset), nppnl, ncoa, 1.0_dp, sphi_a(1, sgfa), SIZE(sphi_a, 1), &
! work(1, first_col), ldsab, 0.0_dp, clist%acint(sgfa, 1, i), nsgfa)
clist%acint(sgfa:sgfa + na - 1, 1:nb, i) = &
MATMUL(TRANSPOSE(sphi_a(1:np, sgfa:sgfa + na - 1)), work(1:np, first_col:first_col + nb - 1))
! *** Multiply with interaction matrix(h) ***
! CALL dgemm("N", "N", nsgf_seta(iset), nppnl, nppnl, 1.0_dp, clist%acint(sgfa, 1, i), nsgfa, &
! vprj_ppnl(1, 1), SIZE(vprj_ppnl, 1), 0.0_dp, clist%achint(sgfa, 1, i), nsgfa)
clist%achint(sgfa:sgfa + na - 1, 1:nb, i) = &
MATMUL(clist%acint(sgfa:sgfa + na - 1, 1:nb, i), vprj_ppnl(1:nb, 1:nb))
END DO
ELSE
! SGP potential
! *** Calculate the primitive overlap integrals ***
CALL overlap(la_max(iset), la_min(iset), npgfa(iset), rpgfa(:, iset), zeta(:, iset), &
lppnl, 0, nnl, radp, a_nl, rac, dac, sab, nder, .TRUE., ai_work, ldai)
na = nsgf_seta(iset)
nb = nppnl
np = ncoa
DO i = 1, maxder
first_col = (i - 1)*ldsab + 1
! *** Transformation step projector functions (cartesian->spherical) ***
! CALL dgemm("N", "N", ncoa, nppnl, nprjc, 1.0_dp, sab(1, first_col), ldsab, &
! cprj(1, 1), SIZE(cprj, 1), 0.0_dp, work(1, 1), ldsab)
work(1:np, 1:nb) = MATMUL(sab(1:np, first_col:first_col + nprjc - 1), cprj(1:nprjc, 1:nb))
! *** Contraction step (basis functions) ***
! CALL dgemm("T", "N", nsgf_seta(iset), nppnl, ncoa, 1.0_dp, sphi_a(1, sgfa), SIZE(sphi_a, 1), &
! work(1, 1), ldsab, 0.0_dp, clist%acint(sgfa, 1, i), nsgfa)
clist%acint(sgfa:sgfa + na - 1, 1:nb, i) = &
MATMUL(TRANSPOSE(sphi_a(1:np, sgfa:sgfa + na - 1)), work(1:np, 1:nb))
! *** Multiply with interaction matrix(h) ***
ncoc = sgfa + nsgf_seta(iset) - 1
DO j = 1, nppnl
clist%achint(sgfa:ncoc, j, i) = clist%acint(sgfa:ncoc, j, i)*hprj(j)
END DO
END DO
END IF
END DO
clist%maxac = MAXVAL(ABS(clist%acint(:, :, 1)))
clist%maxach = MAXVAL(ABS(clist%achint(:, :, 1)))
IF (.NOT. dogth) DEALLOCATE (radp)
END DO
DEALLOCATE (sab, ai_work, work)
!$OMP END PARALLEL
! *** Set up a sorting index
CALL sap_sort(sap_int)
! *** All integrals needed have been calculated and stored in sap_int
! *** We now calculate the Hamiltonian matrix elements
force_thread = 0.0_dp
pv_thread = 0.0_dp
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP SHARED (dokp, basis_set, matrix_h, cell_to_index,&
!$OMP sab_orb, matrix_p, sap_int, nkind, eps_ppnl, force, &
!$OMP locks, virial, use_virial, calculate_forces) &
!$OMP PRIVATE (ikind, jkind, iatom, jatom, cell_b, rab, &
!$OMP slot, iab, atom_a, f0, irow, icol, h_block, &
!$OMP found,p_block, iac, ibc, alist_ac, alist_bc, acint, bcint, &
!$OMP achint, bchint, na, np, nb, katom, j, fa, fb, rbc, rac, &
!$OMP kkind, kac, kbc, i, img, hash, iatom8, natom) &
!$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
!$OMP END DO
!$OMP DO SCHEDULE(GUIDED)
DO slot = 1, sab_orb(1)%nl_size
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
cell_b(:) = sab_orb(1)%nlist_task(slot)%cell(:)
rab(1:3) = sab_orb(1)%nlist_task(slot)%r(1:3)
IF (.NOT. ASSOCIATED(basis_set(ikind)%gto_basis_set)) CYCLE
IF (.NOT. ASSOCIATED(basis_set(jkind)%gto_basis_set)) CYCLE
iab = ikind + nkind*(jkind - 1)
! *** Use the symmetry of the first derivatives ***
IF (iatom == jatom) THEN
f0 = 1.0_dp
ELSE
f0 = 2.0_dp
END IF
IF (dokp) THEN
img = cell_to_index(cell_b(1), cell_b(2), cell_b(3))
ELSE
img = 1
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)
CALL dbcsr_get_block_p(matrix_h(1, img)%matrix, irow, icol, h_block, found)
IF (calculate_forces) THEN
NULLIFY (p_block)
CALL dbcsr_get_block_p(matrix_p(1, img)%matrix, irow, icol, p_block, found)
END IF
! loop over all kinds for projector atom
IF (ASSOCIATED(h_block)) THEN
DO kkind = 1, nkind
iac = ikind + nkind*(kkind - 1)
ibc = jkind + nkind*(kkind - 1)
IF (.NOT. ASSOCIATED(sap_int(iac)%alist)) CYCLE
IF (.NOT. ASSOCIATED(sap_int(ibc)%alist)) CYCLE
CALL get_alist(sap_int(iac), alist_ac, iatom)
CALL get_alist(sap_int(ibc), alist_bc, jatom)
IF (.NOT. ASSOCIATED(alist_ac)) CYCLE
IF (.NOT. ASSOCIATED(alist_bc)) CYCLE
DO kac = 1, alist_ac%nclist
DO kbc = 1, alist_bc%nclist
IF (alist_ac%clist(kac)%catom /= alist_bc%clist(kbc)%catom) CYCLE
IF (ALL(cell_b + alist_bc%clist(kbc)%cell - alist_ac%clist(kac)%cell == 0)) THEN
IF (alist_ac%clist(kac)%maxac*alist_bc%clist(kbc)%maxach < eps_ppnl) CYCLE
acint => alist_ac%clist(kac)%acint
bcint => alist_bc%clist(kbc)%acint
achint => alist_ac%clist(kac)%achint
bchint => alist_bc%clist(kbc)%achint
na = SIZE(acint, 1)
np = SIZE(acint, 2)
nb = SIZE(bcint, 1)
!$ iatom8 = INT(iatom - 1, int_8)*INT(natom, int_8) + INT(jatom, int_8)
!$ hash = INT(MOD(iatom8, INT(nlock, int_8)) + 1)
!$ CALL omp_set_lock(locks(hash))
IF (iatom <= jatom) THEN
h_block(1:na, 1:nb) = h_block(1:na, 1:nb) + &
MATMUL(achint(1:na, 1:np, 1), TRANSPOSE(bcint(1:nb, 1:np, 1)))
ELSE
h_block(1:nb, 1:na) = h_block(1:nb, 1:na) + &
MATMUL(bchint(1:nb, 1:np, 1), TRANSPOSE(acint(1:na, 1:np, 1)))
END IF
!$ CALL omp_unset_lock(locks(hash))
IF (calculate_forces) THEN
IF (ASSOCIATED(p_block)) THEN
katom = alist_ac%clist(kac)%catom
DO i = 1, 3
j = i + 1
IF (iatom <= jatom) THEN
fa(i) = SUM(p_block(1:na, 1:nb)* &
MATMUL(acint(1:na, 1:np, j), TRANSPOSE(bchint(1:nb, 1:np, 1))))
fb(i) = SUM(p_block(1:na, 1:nb)* &
MATMUL(achint(1:na, 1:np, 1), TRANSPOSE(bcint(1:nb, 1:np, j))))
ELSE
fa(i) = SUM(p_block(1:nb, 1:na)* &
MATMUL(bchint(1:nb, 1:np, 1), TRANSPOSE(acint(1:na, 1:np, j))))
fb(i) = SUM(p_block(1:nb, 1:na)* &
MATMUL(bcint(1:nb, 1:np, j), TRANSPOSE(achint(1:na, 1:np, 1))))
END IF
force_thread(i, iatom) = force_thread(i, iatom) + f0*fa(i)
force_thread(i, katom) = force_thread(i, katom) - f0*fa(i)
force_thread(i, jatom) = force_thread(i, jatom) + f0*fb(i)
force_thread(i, katom) = force_thread(i, katom) - f0*fb(i)
END DO
IF (use_virial) THEN
rac = alist_ac%clist(kac)%rac
rbc = alist_bc%clist(kbc)%rac
CALL virial_pair_force(pv_thread, f0, fa, rac)
CALL virial_pair_force(pv_thread, f0, fb, rbc)
END IF
ENDIF
END IF
EXIT ! We have found a match and there can be only one single match
END IF
END DO
END DO
END DO
ENDIF
END DO
!$OMP DO
!$ 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 release_sap_int(sap_int)
DEALLOCATE (basis_set, gpotential, spotential)
IF (calculate_forces) THEN
ALLOCATE (atom_of_kind(natom), kind_of(natom))
CALL get_atomic_kind_set(atomic_kind_set, atom_of_kind=atom_of_kind, &
kind_of=kind_of)
!$OMP DO
DO iatom = 1, natom
atom_a = atom_of_kind(iatom)
ikind = kind_of(iatom)
force(ikind)%gth_ppnl(:, atom_a) = force(ikind)%gth_ppnl(:, atom_a) + force_thread(:, iatom)
END DO
!$OMP END DO
DEALLOCATE (atom_of_kind, kind_of)
END IF
IF (calculate_forces .AND. use_virial) THEN
virial%pv_ppnl = virial%pv_ppnl + pv_thread
virial%pv_virial = virial%pv_virial + pv_thread
END IF
IF (calculate_forces) 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
END IF !ppnl_present
CALL timestop(handle)
END SUBROUTINE build_core_ppnl
! **************************************************************************************************
END MODULE core_ppnl