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gw_integrals.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 Utility method to build 3-center integrals for small cell GW
! **************************************************************************************************
MODULE gw_integrals
USE OMP_LIB, ONLY: omp_get_thread_num
USE ai_contraction_sphi, ONLY: abc_contract_xsmm
USE atomic_kind_types, ONLY: atomic_kind_type,&
get_atomic_kind_set
USE basis_set_types, ONLY: get_gto_basis_set,&
gto_basis_set_p_type,&
gto_basis_set_type
USE cell_types, ONLY: cell_type,&
get_cell,&
pbc
USE cp_array_utils, ONLY: cp_2d_r_p_type
USE cp_control_types, ONLY: dft_control_type
USE cp_files, ONLY: close_file,&
open_file
USE gamma, ONLY: init_md_ftable
USE input_constants, ONLY: do_potential_coulomb,&
do_potential_id,&
do_potential_short,&
do_potential_truncated
USE kinds, ONLY: dp
USE libint_2c_3c, ONLY: cutoff_screen_factor,&
eri_3center,&
libint_potential_type
USE libint_wrapper, ONLY: cp_libint_cleanup_3eri,&
cp_libint_init_3eri,&
cp_libint_set_contrdepth,&
cp_libint_t
USE message_passing, ONLY: mp_para_env_type
USE orbital_pointers, ONLY: ncoset
USE particle_types, ONLY: particle_type
USE qs_environment_types, ONLY: get_qs_env,&
qs_environment_type
USE qs_kind_types, ONLY: qs_kind_type
USE t_c_g0, ONLY: get_lmax_init,&
init
!$ USE OMP_LIB, ONLY: omp_get_max_threads, omp_get_thread_num
#include "./base/base_uses.f90"
IMPLICIT NONE
PRIVATE
CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'gw_integrals'
PUBLIC :: build_3c_integral_block
CONTAINS
! **************************************************************************************************
!> \brief ...
!> \param int_3c ...
!> \param qs_env ...
!> \param potential_parameter ...
!> \param basis_j ...
!> \param basis_k ...
!> \param basis_i ...
!> \param cell_j ...
!> \param cell_k ...
!> \param cell_i ...
!> \param atom_j ...
!> \param atom_k ...
!> \param atom_i ...
!> \param j_bf_start_from_atom ...
!> \param k_bf_start_from_atom ...
!> \param i_bf_start_from_atom ...
! **************************************************************************************************
SUBROUTINE build_3c_integral_block(int_3c, qs_env, potential_parameter, &
basis_j, basis_k, basis_i, &
cell_j, cell_k, cell_i, atom_j, atom_k, atom_i, &
j_bf_start_from_atom, k_bf_start_from_atom, &
i_bf_start_from_atom)
REAL(KIND=dp), DIMENSION(:, :, :) :: int_3c
TYPE(qs_environment_type), POINTER :: qs_env
TYPE(libint_potential_type), INTENT(IN) :: potential_parameter
TYPE(gto_basis_set_p_type), DIMENSION(:) :: basis_j, basis_k, basis_i
INTEGER, DIMENSION(3), INTENT(IN), OPTIONAL :: cell_j, cell_k, cell_i
INTEGER, INTENT(IN), OPTIONAL :: atom_j, atom_k, atom_i
INTEGER, DIMENSION(:), OPTIONAL :: j_bf_start_from_atom, &
k_bf_start_from_atom, &
i_bf_start_from_atom
CHARACTER(LEN=*), PARAMETER :: routineN = 'build_3c_integral_block'
INTEGER :: at_i, at_j, at_k, block_end_i, block_end_j, block_end_k, block_start_i, &
block_start_j, block_start_k, egfi, handle, i, i_offset, ibasis, ikind, ilist, imax, is, &
iset, j_offset, jkind, js, jset, k_offset, kkind, ks, kset, m_max, max_ncoi, max_ncoj, &
max_ncok, max_nset, max_nsgfi, max_nsgfj, max_nsgfk, maxli, maxlj, maxlk, natom, nbasis, &
ncoi, ncoj, ncok, nseti, nsetj, nsetk, op_ij, op_jk, sgfi, sgfj, sgfk, unit_id
INTEGER, ALLOCATABLE, DIMENSION(:) :: kind_of
INTEGER, DIMENSION(3) :: my_cell_i, my_cell_j, my_cell_k
INTEGER, DIMENSION(:), POINTER :: lmax_i, lmax_j, lmax_k, lmin_i, lmin_j, &
lmin_k, npgfi, npgfj, npgfk, nsgfi, &
nsgfj, nsgfk
INTEGER, DIMENSION(:, :), POINTER :: first_sgf_i, first_sgf_j, first_sgf_k
REAL(KIND=dp) :: dij, dik, djk, dr_ij, dr_ik, dr_jk, &
kind_radius_i, kind_radius_j, &
kind_radius_k, sijk_ext
REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: ccp_buffer, cpp_buffer, &
max_contraction_i, max_contraction_j, &
max_contraction_k
REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :, :) :: sijk, sijk_contr
REAL(KIND=dp), DIMENSION(3) :: ri, rij, rik, rj, rjk, rk
REAL(KIND=dp), DIMENSION(3, 3) :: hmat
REAL(KIND=dp), DIMENSION(:), POINTER :: set_radius_i, set_radius_j, set_radius_k
REAL(KIND=dp), DIMENSION(:, :), POINTER :: rpgf_i, rpgf_j, rpgf_k, sphi_i, sphi_j, &
sphi_k, zeti, zetj, zetk
TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
TYPE(cell_type), POINTER :: cell
TYPE(cp_2d_r_p_type), DIMENSION(:, :), POINTER :: spi, spk, tspj
TYPE(cp_libint_t) :: lib
TYPE(dft_control_type), POINTER :: dft_control
TYPE(gto_basis_set_type), POINTER :: basis_set
TYPE(mp_para_env_type), POINTER :: para_env
TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
CALL timeset(routineN, handle)
op_ij = potential_parameter%potential_type
op_jk = do_potential_id
dr_ij = 0.0_dp; dr_jk = 0.0_dp; dr_ik = 0.0_dp
IF (op_ij == do_potential_truncated .OR. op_ij == do_potential_short) THEN
dr_ij = potential_parameter%cutoff_radius*cutoff_screen_factor
dr_ik = potential_parameter%cutoff_radius*cutoff_screen_factor
ELSEIF (op_ij == do_potential_coulomb) THEN
dr_ij = 1000000.0_dp
dr_ik = 1000000.0_dp
END IF
NULLIFY (qs_kind_set, atomic_kind_set)
! get stuff
CALL get_qs_env(qs_env, atomic_kind_set=atomic_kind_set, qs_kind_set=qs_kind_set, cell=cell, &
natom=natom, dft_control=dft_control, para_env=para_env, &
particle_set=particle_set)
CALL get_atomic_kind_set(atomic_kind_set=atomic_kind_set, kind_of=kind_of)
CALL get_cell(cell=cell, h=hmat)
!Need the max l for each basis for libint and max nset, nco and nsgf for LIBXSMM contraction
nbasis = SIZE(basis_i)
max_nsgfi = 0
max_ncoi = 0
max_nset = 0
maxli = 0
DO ibasis = 1, nbasis
CALL get_gto_basis_set(gto_basis_set=basis_i(ibasis)%gto_basis_set, maxl=imax, &
nset=iset, nsgf_set=nsgfi, npgf=npgfi)
maxli = MAX(maxli, imax)
max_nset = MAX(max_nset, iset)
max_nsgfi = MAX(max_nsgfi, MAXVAL(nsgfi))
max_ncoi = MAX(max_ncoi, MAXVAL(npgfi)*ncoset(maxli))
END DO
max_nsgfj = 0
max_ncoj = 0
maxlj = 0
DO ibasis = 1, nbasis
CALL get_gto_basis_set(gto_basis_set=basis_j(ibasis)%gto_basis_set, maxl=imax, &
nset=jset, nsgf_set=nsgfj, npgf=npgfj)
maxlj = MAX(maxlj, imax)
max_nset = MAX(max_nset, jset)
max_nsgfj = MAX(max_nsgfj, MAXVAL(nsgfj))
max_ncoj = MAX(max_ncoj, MAXVAL(npgfj)*ncoset(maxlj))
END DO
max_nsgfk = 0
max_ncok = 0
maxlk = 0
DO ibasis = 1, nbasis
CALL get_gto_basis_set(gto_basis_set=basis_k(ibasis)%gto_basis_set, maxl=imax, &
nset=kset, nsgf_set=nsgfk, npgf=npgfk)
maxlk = MAX(maxlk, imax)
max_nset = MAX(max_nset, kset)
max_nsgfk = MAX(max_nsgfk, MAXVAL(nsgfk))
max_ncok = MAX(max_ncok, MAXVAL(npgfk)*ncoset(maxlk))
END DO
m_max = maxli + maxlj + maxlk
!To minimize expensive memory opsand generally optimize contraction, pre-allocate
!contiguous sphi arrays (and transposed in the cas of sphi_i)
NULLIFY (tspj, spi, spk)
ALLOCATE (spi(max_nset, nbasis), tspj(max_nset, nbasis), spk(max_nset, nbasis))
DO ibasis = 1, nbasis
DO iset = 1, max_nset
NULLIFY (spi(iset, ibasis)%array)
NULLIFY (tspj(iset, ibasis)%array)
NULLIFY (spk(iset, ibasis)%array)
END DO
END DO
DO ilist = 1, 3
DO ibasis = 1, nbasis
IF (ilist == 1) basis_set => basis_i(ibasis)%gto_basis_set
IF (ilist == 2) basis_set => basis_j(ibasis)%gto_basis_set
IF (ilist == 3) basis_set => basis_k(ibasis)%gto_basis_set
DO iset = 1, basis_set%nset
ncoi = basis_set%npgf(iset)*ncoset(basis_set%lmax(iset))
sgfi = basis_set%first_sgf(1, iset)
egfi = sgfi + basis_set%nsgf_set(iset) - 1
IF (ilist == 1) THEN
ALLOCATE (spi(iset, ibasis)%array(ncoi, basis_set%nsgf_set(iset)))
spi(iset, ibasis)%array(:, :) = basis_set%sphi(1:ncoi, sgfi:egfi)
ELSE IF (ilist == 2) THEN
ALLOCATE (tspj(iset, ibasis)%array(basis_set%nsgf_set(iset), ncoi))
tspj(iset, ibasis)%array(:, :) = TRANSPOSE(basis_set%sphi(1:ncoi, sgfi:egfi))
ELSE
ALLOCATE (spk(iset, ibasis)%array(ncoi, basis_set%nsgf_set(iset)))
spk(iset, ibasis)%array(:, :) = basis_set%sphi(1:ncoi, sgfi:egfi)
END IF
END DO !iset
END DO !ibasis
END DO !ilist
!Init the truncated Coulomb operator
IF (op_ij == do_potential_truncated .OR. op_jk == do_potential_truncated) THEN
IF (m_max > get_lmax_init()) THEN
IF (para_env%mepos == 0) THEN
CALL open_file(unit_number=unit_id, file_name=potential_parameter%filename)
END IF
CALL init(m_max, unit_id, para_env%mepos, para_env)
IF (para_env%mepos == 0) THEN
CALL close_file(unit_id)
END IF
END IF
END IF
CALL init_md_ftable(nmax=m_max)
CALL cp_libint_init_3eri(lib, MAX(maxli, maxlj, maxlk))
CALL cp_libint_set_contrdepth(lib, 1)
!pre-allocate contraction buffers
ALLOCATE (cpp_buffer(max_nsgfj*max_ncok), ccp_buffer(max_nsgfj*max_nsgfk*max_ncoi))
int_3c(:, :, :) = 0.0_dp
! loop over all RI atoms
DO at_i = 1, natom
! loop over all AO atoms
DO at_j = 1, natom
! loop over all AO atoms
DO at_k = 1, natom
IF (PRESENT(atom_i)) THEN
IF (at_i .NE. atom_i) CYCLE
END IF
IF (PRESENT(atom_j)) THEN
IF (at_j .NE. atom_j) CYCLE
END IF
IF (PRESENT(atom_k)) THEN
IF (at_k .NE. atom_k) CYCLE
END IF
my_cell_i(1:3) = 0
IF (PRESENT(cell_i)) my_cell_i(1:3) = cell_i(1:3)
my_cell_j(1:3) = 0
IF (PRESENT(cell_j)) my_cell_j(1:3) = cell_j(1:3)
my_cell_k(1:3) = 0
IF (PRESENT(cell_k)) my_cell_k(1:3) = cell_k(1:3)
ri = pbc(particle_set(at_i)%r(1:3), cell) + MATMUL(hmat, REAL(my_cell_i, dp))
rj = pbc(particle_set(at_j)%r(1:3), cell) + MATMUL(hmat, REAL(my_cell_j, dp))
rk = pbc(particle_set(at_k)%r(1:3), cell) + MATMUL(hmat, REAL(my_cell_k, dp))
rjk(1:3) = rk(1:3) - rj(1:3)
rij(1:3) = rj(1:3) - ri(1:3)
rik(1:3) = rk(1:3) - ri(1:3)
djk = NORM2(rjk)
dij = NORM2(rij)
dik = NORM2(rik)
ikind = kind_of(at_i)
jkind = kind_of(at_j)
kkind = kind_of(at_k)
CALL get_gto_basis_set(basis_i(ikind)%gto_basis_set, first_sgf=first_sgf_i, &
lmax=lmax_i, lmin=lmin_i, npgf=npgfi, nset=nseti, &
nsgf_set=nsgfi, pgf_radius=rpgf_i, set_radius=set_radius_i, &
sphi=sphi_i, zet=zeti, kind_radius=kind_radius_i)
CALL get_gto_basis_set(basis_j(jkind)%gto_basis_set, first_sgf=first_sgf_j, &
lmax=lmax_j, lmin=lmin_j, npgf=npgfj, nset=nsetj, &
nsgf_set=nsgfj, pgf_radius=rpgf_j, set_radius=set_radius_j, &
sphi=sphi_j, zet=zetj, kind_radius=kind_radius_j)
CALL get_gto_basis_set(basis_k(kkind)%gto_basis_set, first_sgf=first_sgf_k, &
lmax=lmax_k, lmin=lmin_k, npgf=npgfk, nset=nsetk, &
nsgf_set=nsgfk, pgf_radius=rpgf_k, set_radius=set_radius_k, &
sphi=sphi_k, zet=zetk, kind_radius=kind_radius_k)
IF (kind_radius_j + kind_radius_i + dr_ij < dij) CYCLE
IF (kind_radius_j + kind_radius_k + dr_jk < djk) CYCLE
IF (kind_radius_k + kind_radius_i + dr_ik < dik) CYCLE
ALLOCATE (max_contraction_i(nseti))
max_contraction_i = 0.0_dp
DO iset = 1, nseti
sgfi = first_sgf_i(1, iset)
max_contraction_i(iset) = MAXVAL((/(SUM(ABS(sphi_i(:, i))), i=sgfi, &
sgfi + nsgfi(iset) - 1)/))
END DO
ALLOCATE (max_contraction_j(nsetj))
max_contraction_j = 0.0_dp
DO jset = 1, nsetj
sgfj = first_sgf_j(1, jset)
max_contraction_j(jset) = MAXVAL((/(SUM(ABS(sphi_j(:, i))), i=sgfj, &
sgfj + nsgfj(jset) - 1)/))
END DO
ALLOCATE (max_contraction_k(nsetk))
max_contraction_k = 0.0_dp
DO kset = 1, nsetk
sgfk = first_sgf_k(1, kset)
max_contraction_k(kset) = MAXVAL((/(SUM(ABS(sphi_k(:, i))), i=sgfk, &
sgfk + nsgfk(kset) - 1)/))
END DO
DO iset = 1, nseti
DO jset = 1, nsetj
IF (set_radius_j(jset) + set_radius_i(iset) + dr_ij < dij) CYCLE
DO kset = 1, nsetk
IF (set_radius_j(jset) + set_radius_k(kset) + dr_jk < djk) CYCLE
IF (set_radius_k(kset) + set_radius_i(iset) + dr_ik < dik) CYCLE
ncoi = npgfi(iset)*ncoset(lmax_i(iset))
ncoj = npgfj(jset)*ncoset(lmax_j(jset))
ncok = npgfk(kset)*ncoset(lmax_k(kset))
sgfi = first_sgf_i(1, iset)
sgfj = first_sgf_j(1, jset)
sgfk = first_sgf_k(1, kset)
IF (ncoj*ncok*ncoi .LE. 0) CYCLE
ALLOCATE (sijk(ncoj, ncok, ncoi))
sijk(:, :, :) = 0.0_dp
is = iset
js = jset
ks = kset
CALL eri_3center(sijk, &
lmin_j(js), lmax_j(js), npgfj(js), zetj(:, js), &
rpgf_j(:, js), rj, &
lmin_k(ks), lmax_k(ks), npgfk(ks), zetk(:, ks), &
rpgf_k(:, ks), rk, &
lmin_i(is), lmax_i(is), npgfi(is), zeti(:, is), &
rpgf_i(:, is), ri, &
djk, dij, dik, lib, potential_parameter, &
int_abc_ext=sijk_ext)
ALLOCATE (sijk_contr(nsgfj(jset), nsgfk(kset), nsgfi(iset)))
CALL abc_contract_xsmm(sijk_contr, sijk, tspj(jset, jkind)%array, &
spk(kset, kkind)%array, spi(iset, ikind)%array, &
ncoj, ncok, ncoi, nsgfj(jset), nsgfk(kset), &
nsgfi(iset), cpp_buffer, ccp_buffer)
DEALLOCATE (sijk)
IF (PRESENT(atom_j)) THEN
j_offset = 0
ELSE
CPASSERT(PRESENT(j_bf_start_from_atom))
j_offset = j_bf_start_from_atom(at_j) - 1
END IF
IF (PRESENT(atom_k)) THEN
k_offset = 0
ELSE
CPASSERT(PRESENT(k_bf_start_from_atom))
k_offset = k_bf_start_from_atom(at_k) - 1
END IF
IF (PRESENT(atom_i)) THEN
i_offset = 0
ELSE
CPASSERT(PRESENT(i_bf_start_from_atom))
i_offset = i_bf_start_from_atom(at_i) - 1
END IF
block_start_j = sgfj + j_offset
block_end_j = sgfj + nsgfj(jset) - 1 + j_offset
block_start_k = sgfk + k_offset
block_end_k = sgfk + nsgfk(kset) - 1 + k_offset
block_start_i = sgfi + i_offset
block_end_i = sgfi + nsgfi(iset) - 1 + i_offset
int_3c(block_start_j:block_end_j, &
block_start_k:block_end_k, &
block_start_i:block_end_i) = &
int_3c(block_start_j:block_end_j, &
block_start_k:block_end_k, &
block_start_i:block_end_i) + &
sijk_contr(:, :, :)
DEALLOCATE (sijk_contr)
END DO
END DO
END DO
DEALLOCATE (max_contraction_i, max_contraction_j, max_contraction_k)
END DO ! atom_k (AO)
END DO ! atom_j (AO)
END DO ! atom_i (RI)
CALL cp_libint_cleanup_3eri(lib)
DO iset = 1, max_nset
DO ibasis = 1, nbasis
IF (ASSOCIATED(spi(iset, ibasis)%array)) DEALLOCATE (spi(iset, ibasis)%array)
IF (ASSOCIATED(tspj(iset, ibasis)%array)) DEALLOCATE (tspj(iset, ibasis)%array)
IF (ASSOCIATED(spk(iset, ibasis)%array)) DEALLOCATE (spk(iset, ibasis)%array)
END DO
END DO
DEALLOCATE (spi, tspj, spk)
CALL timestop(handle)
END SUBROUTINE build_3c_integral_block
END MODULE