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mp2_eri.F
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mp2_eri.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 Interface to direct methods for electron repulsion integrals for MP2.
! **************************************************************************************************
#:def conditional(n)
$:'' if n else '.NOT.'
#:enddef
MODULE mp2_eri
USE ai_contraction_sphi, ONLY: ab_contract, &
abc_contract
USE ai_coulomb, ONLY: coulomb2_new, &
coulomb3
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 cell_types, ONLY: cell_type, &
pbc
USE cp_eri_mme_interface, ONLY: cp_eri_mme_finalize, &
cp_eri_mme_init_read_input, &
cp_eri_mme_param, &
cp_eri_mme_set_params
USE message_passing, ONLY: mp_para_env_type
USE dbcsr_api, ONLY: dbcsr_get_block_p, &
dbcsr_p_type
USE eri_mme_integrate, ONLY: eri_mme_2c_integrate, &
eri_mme_3c_integrate
USE eri_mme_test, ONLY: eri_mme_2c_perf_acc_test, &
eri_mme_3c_perf_acc_test
USE eri_mme_types, ONLY: eri_mme_param, &
eri_mme_set_potential, eri_mme_coulomb, eri_mme_longrange
USE input_constants, ONLY: do_eri_gpw, &
do_eri_mme, &
do_eri_os, &
do_potential_coulomb, &
do_potential_long
USE input_section_types, ONLY: section_vals_get_subs_vals, &
section_vals_type, &
section_vals_val_get
USE kinds, ONLY: dp
USE libint_2c_3c, ONLY: libint_potential_type
USE orbital_pointers, ONLY: coset, &
init_orbital_pointers, &
ncoset
USE particle_types, ONLY: particle_type
USE qs_environment_types, ONLY: get_qs_env, &
qs_environment_type
USE qs_integral_utils, ONLY: basis_set_list_setup
USE qs_kind_types, ONLY: get_qs_kind, &
qs_kind_type
USE qs_neighbor_list_types, ONLY: get_iterator_info, &
get_neighbor_list_set_p, &
neighbor_list_iterate, &
neighbor_list_iterator_create, &
neighbor_list_iterator_p_type, &
neighbor_list_iterator_release, &
neighbor_list_set_p_type
USE util, ONLY: get_limit
USE cp_eri_mme_interface, ONLY: cp_eri_mme_update_local_counts
#include "./base/base_uses.f90"
IMPLICIT NONE
PRIVATE
LOGICAL, PRIVATE, PARAMETER :: debug_this_module = .FALSE.
CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'mp2_eri'
PUBLIC :: &
mp2_eri_2c_integrate, &
mp2_eri_3c_integrate, &
mp2_eri_allocate_forces, &
mp2_eri_deallocate_forces, &
mp2_eri_force, &
integrate_set_2c, &
convert_potential_type
TYPE mp2_eri_force
REAL(KIND=dp), DIMENSION(:, :), ALLOCATABLE :: forces
END TYPE mp2_eri_force
CONTAINS
! **************************************************************************************************
!> \brief high-level integration routine for 2c integrals over CP2K basis sets.
!> Contiguous column-wise distribution and parallelization over pairs of sets.
!> \param param ...
!> \param para_env mpi environment for local columns
!> \param potential_parameter ...
!> \param qs_env ...
!> \param basis_type_a ...
!> \param basis_type_b ...
!> \param hab columns of ERI matrix
!> \param first_b first column of hab
!> \param last_b last column of hab
!> \param eri_method ...
!> \param pab ...
!> \param force_a ...
!> \param force_b ...
!> \param hdab ...
!> \param hadb ...
!> \param reflection_z_a ...
!> \param reflection_z_b ...
!> \param do_reflection_a ...
!> \param do_reflection_b ...
! **************************************************************************************************
SUBROUTINE mp2_eri_2c_integrate(param, potential_parameter, para_env, qs_env, basis_type_a, basis_type_b, hab, first_b, &
last_b, eri_method, pab, force_a, force_b, hdab, hadb, &
reflection_z_a, reflection_z_b, do_reflection_a, do_reflection_b)
TYPE(cp_eri_mme_param), INTENT(INOUT) :: param
TYPE(libint_potential_type), INTENT(IN) :: potential_parameter
TYPE(mp_para_env_type), INTENT(IN) :: para_env
TYPE(qs_environment_type), INTENT(IN), POINTER :: qs_env
CHARACTER(len=*), INTENT(IN), OPTIONAL :: basis_type_a, basis_type_b
REAL(KIND=dp), DIMENSION(:, :), INTENT(INOUT) :: hab
INTEGER, INTENT(IN) :: first_b, last_b
INTEGER, INTENT(IN), OPTIONAL :: eri_method
REAL(KIND=dp), DIMENSION(:, :), INTENT(IN), &
OPTIONAL :: pab
TYPE(mp2_eri_force), ALLOCATABLE, &
DIMENSION(:), INTENT(OUT), OPTIONAL :: force_a, force_b
REAL(KIND=dp), DIMENSION(:, :, :), INTENT(INOUT), &
OPTIONAL :: hdab, hadb
REAL(KIND=dp), INTENT(IN), OPTIONAL :: reflection_z_a, reflection_z_b
LOGICAL, INTENT(IN), OPTIONAL :: do_reflection_a, do_reflection_b
CHARACTER(len=*), PARAMETER :: routineN = 'mp2_eri_2c_integrate'
INTEGER :: atom_a, atom_b, atom_end, atom_start, first_set, G_count, handle, iatom, ikind, &
iset, jatom, jkind, jset, jset_end, jset_start, last_set, my_eri_method, my_setpair, &
n_setpair, natom, nkind, nseta, nseta_total, nsetb, nsetb_total, offset_a_end, &
offset_a_start, offset_b_end, offset_b_start, R_count, set_end, set_offset_end, &
set_offset_start, set_start, sgfa, sgfb
INTEGER, ALLOCATABLE, DIMENSION(:) :: atom_of_kind, kind_of, natom_of_kind
INTEGER, ALLOCATABLE, DIMENSION(:, :) :: eri_offsets
INTEGER, DIMENSION(:), POINTER :: la_max, la_min, lb_max, lb_min, npgfa, &
npgfb, nsgfa, nsgfb
INTEGER, DIMENSION(:, :), POINTER :: first_sgfa, first_sgfb
LOGICAL :: map_it_here, my_do_reflection_a, &
my_do_reflection_b
REAL(KIND=dp) :: dab
REAL(KIND=dp), DIMENSION(3) :: ra, rab, rb
REAL(KIND=dp), DIMENSION(:, :), POINTER :: sphi_a, sphi_b, zeta, zetb
TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
TYPE(cell_type), POINTER :: cell
TYPE(gto_basis_set_type), POINTER :: basis_set_a, basis_set_b
TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
CALL timeset(routineN, handle)
my_eri_method = do_eri_mme
IF (PRESENT(eri_method)) my_eri_method = eri_method
my_do_reflection_a = .FALSE.
IF (PRESENT(do_reflection_a) .AND. PRESENT(reflection_z_a)) my_do_reflection_a = do_reflection_a
my_do_reflection_b = .FALSE.
IF (PRESENT(do_reflection_b) .AND. PRESENT(reflection_z_b)) my_do_reflection_b = do_reflection_b
G_count = 0; R_count = 0;
! get mapping between ERIs and atoms, sets, set offsets
CALL get_eri_offsets(qs_env, basis_type_b, eri_offsets)
atom_start = eri_offsets(first_b, 1)
set_start = eri_offsets(first_b, 2)
set_offset_start = eri_offsets(first_b, 3)
atom_end = eri_offsets(last_b, 1)
set_end = eri_offsets(last_b, 2)
set_offset_end = eri_offsets(last_b, 3)
! get QS stuff
CALL get_qs_env(qs_env, atomic_kind_set=atomic_kind_set, qs_kind_set=qs_kind_set, &
cell=cell, particle_set=particle_set, natom=natom, nkind=nkind)
CALL get_atomic_kind_set(atomic_kind_set, kind_of=kind_of, natom_of_kind=natom_of_kind, atom_of_kind=atom_of_kind)
IF (PRESENT(force_a)) CALL mp2_eri_allocate_forces(force_a, natom_of_kind)
IF (PRESENT(force_b)) CALL mp2_eri_allocate_forces(force_b, natom_of_kind)
! get total number of local set pairs to integrate
nseta_total = 0
DO iatom = 1, natom
ikind = kind_of(iatom)
CALL get_qs_kind(qs_kind=qs_kind_set(ikind), basis_set=basis_set_a, basis_type=basis_type_a)
nseta_total = nseta_total + basis_set_a%nset
END DO
nsetb_total = 0
DO jatom = atom_start, atom_end
jkind = kind_of(jatom)
CALL get_qs_kind(qs_kind=qs_kind_set(jkind), basis_set=basis_set_b, basis_type=basis_type_b)
nsetb_total = nsetb_total + basis_set_b%nset
END DO
n_setpair = nseta_total*nsetb_total
my_setpair = 0
offset_a_end = 0
DO iatom = 1, natom
ikind = kind_of(iatom)
atom_a = atom_of_kind(iatom)
CALL get_qs_kind(qs_kind=qs_kind_set(ikind), basis_set=basis_set_a, basis_type=basis_type_a)
first_sgfa => basis_set_a%first_sgf
la_max => basis_set_a%lmax
la_min => basis_set_a%lmin
nseta = basis_set_a%nset
nsgfa => basis_set_a%nsgf_set
sphi_a => basis_set_a%sphi
zeta => basis_set_a%zet
npgfa => basis_set_a%npgf
ra(:) = pbc(particle_set(iatom)%r, cell)
IF (my_do_reflection_a) THEN
ra(3) = 2.0_dp*reflection_z_a - ra(3)
END IF
DO iset = 1, nseta
offset_a_start = offset_a_end
offset_a_end = offset_a_end + nsgfa(iset)
sgfa = first_sgfa(1, iset)
offset_b_end = 0
DO jatom = atom_start, atom_end
jkind = kind_of(jatom)
atom_b = atom_of_kind(jatom)
CALL get_qs_kind(qs_kind=qs_kind_set(jkind), basis_set=basis_set_b, basis_type=basis_type_b)
first_sgfb => basis_set_b%first_sgf
lb_max => basis_set_b%lmax
lb_min => basis_set_b%lmin
nsetb = basis_set_b%nset
nsgfb => basis_set_b%nsgf_set
sphi_b => basis_set_b%sphi
zetb => basis_set_b%zet
npgfb => basis_set_b%npgf
rb(:) = pbc(particle_set(jatom)%r, cell)
IF (my_do_reflection_b) THEN
rb(3) = 2.0_dp*reflection_z_b - rb(3)
END IF
rab(:) = ra(:) - rb(:) ! pbc not needed?
dab = SQRT(rab(1)**2 + rab(2)**2 + rab(3)**2)
jset_start = 1; jset_end = nsetb
IF (jatom == atom_start) jset_start = set_start
IF (jatom == atom_end) jset_end = set_end
DO jset = jset_start, jset_end
first_set = 1; last_set = nsgfb(jset)
IF (jset == jset_start .AND. jatom == atom_start) first_set = set_offset_start
IF (jset == jset_end .AND. jatom == atom_end) last_set = set_offset_end
offset_b_start = offset_b_end
offset_b_end = offset_b_end + last_set + 1 - first_set
sgfb = first_sgfb(1, jset)
my_setpair = my_setpair + 1
map_it_here = MODULO(my_setpair, para_env%num_pe) == para_env%mepos
IF (map_it_here) THEN
#!some fypp magic to deal with combinations of optional arguments
#:for doforce_1 in [0, 1]
#:for doforce_2 in [0, 1]
IF (${conditional(doforce_1)}$PRESENT(force_a) .AND. &
${conditional(doforce_2)}$PRESENT(force_b)) THEN
CALL integrate_set_2c( &
param%par, potential_parameter, &
la_min(iset), la_max(iset), &
lb_min(jset), lb_max(jset), &
npgfa(iset), npgfb(jset), &
zeta(:, iset), zetb(:, jset), &
ra, rb, &
hab, nsgfa(iset), last_set - first_set + 1, &
offset_a_start, offset_b_start, &
0, first_set - 1, &
sphi_a, sphi_b, &
sgfa, sgfb, nsgfa(iset), nsgfb(jset), &
my_eri_method, &
pab, &
$: 'force_a=force_a(ikind)%forces(:, atom_a), &'*doforce_1
$: 'force_b=force_b(jkind)%forces(:, atom_b), &'*doforce_2
hdab=hdab, hadb=hadb, &
G_count=G_count, R_count=R_count, &
do_reflection_a=do_reflection_a, do_reflection_b=do_reflection_b)
END IF
#:endfor
#:endfor
END IF
END DO
END DO
END DO
END DO
IF (my_eri_method == do_eri_mme) THEN
CALL cp_eri_mme_update_local_counts(param, para_env, G_count_2c=G_count, R_count_2c=R_count)
END IF
CALL para_env%sum(hab)
IF (PRESENT(hdab)) CALL para_env%sum(hdab)
IF (PRESENT(hadb)) CALL para_env%sum(hadb)
CALL timestop(handle)
END SUBROUTINE mp2_eri_2c_integrate
! **************************************************************************************************
!> \brief Integrate set pair and contract with sphi matrix.
!> \param param ...
!> \param potential_parameter ...
!> \param la_min ...
!> \param la_max ...
!> \param lb_min ...
!> \param lb_max ...
!> \param npgfa ...
!> \param npgfb ...
!> \param zeta ...
!> \param zetb ...
!> \param ra ...
!> \param rb ...
!> \param hab ...
!> \param n_hab_a ...
!> \param n_hab_b ...
!> \param offset_hab_a ...
!> \param offset_hab_b ...
!> \param offset_set_a ...
!> \param offset_set_b ...
!> \param sphi_a ...
!> \param sphi_b ...
!> \param sgfa ...
!> \param sgfb ...
!> \param nsgfa ...
!> \param nsgfb ...
!> \param eri_method ...
!> \param pab ...
!> \param force_a ...
!> \param force_b ...
!> \param hdab ...
!> \param hadb ...
!> \param G_count ...
!> \param R_count ...
!> \param do_reflection_a ...
!> \param do_reflection_b ...
! **************************************************************************************************
SUBROUTINE integrate_set_2c(param, potential_parameter, la_min, la_max, lb_min, lb_max, npgfa, npgfb, zeta, zetb, &
ra, rb, hab, n_hab_a, n_hab_b, offset_hab_a, offset_hab_b, &
offset_set_a, offset_set_b, sphi_a, sphi_b, sgfa, sgfb, nsgfa, nsgfb, &
eri_method, pab, force_a, force_b, hdab, hadb, G_count, R_count, &
do_reflection_a, do_reflection_b)
TYPE(eri_mme_param), INTENT(INOUT) :: param
TYPE(libint_potential_type), INTENT(IN) :: potential_parameter
INTEGER, INTENT(IN) :: la_min, la_max, lb_min, lb_max, npgfa
REAL(KIND=dp), DIMENSION(npgfa), INTENT(IN) :: zeta
INTEGER, INTENT(IN) :: npgfb
REAL(KIND=dp), DIMENSION(npgfb), INTENT(IN) :: zetb
REAL(KIND=dp), DIMENSION(3), INTENT(IN) :: ra, rb
REAL(KIND=dp), DIMENSION(:, :), INTENT(OUT) :: hab
INTEGER, INTENT(IN) :: n_hab_a, n_hab_b, offset_hab_a, &
offset_hab_b, offset_set_a, &
offset_set_b
REAL(KIND=dp), DIMENSION(:, :), INTENT(IN) :: sphi_a
INTEGER, INTENT(IN) :: sgfa, nsgfa
REAL(KIND=dp), DIMENSION(:, :), INTENT(IN) :: sphi_b
INTEGER, INTENT(IN) :: sgfb, nsgfb, eri_method
REAL(KIND=dp), DIMENSION(:, :), INTENT(IN), &
OPTIONAL :: pab
REAL(KIND=dp), DIMENSION(3), INTENT(INOUT), &
OPTIONAL :: force_a, force_b
REAL(KIND=dp), DIMENSION(:, :, :), INTENT(OUT), &
OPTIONAL :: hdab, hadb
INTEGER, INTENT(INOUT), OPTIONAL :: G_count, R_count
LOGICAL, INTENT(IN), OPTIONAL :: do_reflection_a, do_reflection_b
CHARACTER(LEN=*), PARAMETER :: routineN = 'integrate_set_2c'
INTEGER :: ax, ay, az, bx, by, bz, hab_a_end, hab_a_start, hab_b_end, hab_b_start, handle, &
i_xyz, ico, icox, icoy, icoz, ipgf, jco, jcox, jcoy, jcoz, jpgf, la, la_max_d, lb, &
lb_max_d, na, nb, ncoa, ncob, set_a_end, set_a_start, set_b_end, set_b_start, &
sphi_a_start, sphi_b_start
INTEGER, DIMENSION(3) :: la_xyz, lb_xyz
LOGICAL :: calculate_forces, my_do_reflection_a, &
my_do_reflection_b, do_force_a, do_force_b
REAL(KIND=dp) :: rab2
REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: f_work
REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: hab_contr, hab_uncontr, &
hab_uncontr_d, pab_hh, pab_hs, &
pab_ss
REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :, :) :: hadb_contr, hadb_uncontr, hdab_contr, &
hdab_uncontr, v_work
! note: tested only for one exponent per pair (npgfa = npgfb = 1)
CALL timeset(routineN, handle)
my_do_reflection_a = .FALSE.
IF (PRESENT(do_reflection_a)) my_do_reflection_a = do_reflection_a
my_do_reflection_b = .FALSE.
IF (PRESENT(do_reflection_b)) my_do_reflection_b = do_reflection_b
do_force_a = PRESENT(force_a) .OR. PRESENT(hdab)
do_force_b = PRESENT(force_b) .OR. PRESENT(hadb)
calculate_forces = do_force_a .OR. do_force_b
IF (PRESENT(force_a) .OR. PRESENT(force_b)) THEN
CPASSERT(PRESENT(pab))
CPASSERT(ALL(SHAPE(pab) .EQ. SHAPE(hab)))
END IF
la_max_d = la_max
lb_max_d = lb_max
IF (calculate_forces) THEN
IF (do_force_a) la_max_d = la_max + 1
IF (do_force_b) lb_max_d = lb_max + 1
END IF
ncoa = npgfa*ncoset(la_max)
ncob = npgfb*ncoset(lb_max)
rab2 = (ra(1) - rb(1))**2 + (ra(2) - rb(2))**2 + (ra(3) - rb(3))**2
ALLOCATE (hab_uncontr_d(ncoset(la_max_d), ncoset(lb_max_d))); hab_uncontr_d(:, :) = 0.0_dp
ALLOCATE (hab_uncontr(ncoa, ncob)); hab_uncontr(:, :) = 0.0_dp
IF (PRESENT(hdab)) THEN
ALLOCATE (hdab_uncontr(3, ncoa, ncob)); hdab_uncontr(:, :, :) = 0.0_dp
END IF
IF (PRESENT(hadb)) THEN
ALLOCATE (hadb_uncontr(3, ncoa, ncob)); hadb_uncontr(:, :, :) = 0.0_dp
END IF
hab_a_start = offset_hab_a + 1; hab_a_end = offset_hab_a + n_hab_a
hab_b_start = offset_hab_b + 1; hab_b_end = offset_hab_b + n_hab_b
set_a_start = offset_set_a + 1; set_a_end = offset_set_a + n_hab_a
set_b_start = offset_set_b + 1; set_b_end = offset_set_b + n_hab_b
IF (eri_method == do_eri_mme) THEN
CALL eri_mme_set_potential(param, convert_potential_type(potential_parameter%potential_type), potential_parameter%omega)
IF (calculate_forces .AND. PRESENT(pab)) THEN
! uncontracted hermite-gaussian representation of density matrix
sphi_a_start = sgfa - 1 + set_a_start
sphi_b_start = sgfb - 1 + set_b_start
ALLOCATE (pab_ss(n_hab_a, n_hab_b))
pab_ss(:, :) = pab(hab_a_start:hab_a_end, hab_b_start:hab_b_end)
ALLOCATE (pab_hs(ncoa, n_hab_b)); ALLOCATE (pab_hh(ncoa, ncob))
CALL dgemm("N", "N", ncoa, n_hab_b, n_hab_a, 1.0_dp, &
sphi_a(:, sphi_a_start), SIZE(sphi_a, 1), pab_ss, n_hab_a, 0.0_dp, pab_hs, ncoa)
CALL dgemm("N", "T", ncoa, ncob, n_hab_b, 1.0_dp, &
pab_hs, ncoa, sphi_b(:, sphi_b_start), SIZE(sphi_b, 1), 0.0_dp, pab_hh, ncoa)
END IF
DO ipgf = 1, npgfa
na = (ipgf - 1)*ncoset(la_max)
DO jpgf = 1, npgfb
nb = (jpgf - 1)*ncoset(lb_max)
hab_uncontr_d(:, :) = 0.0_dp
CALL eri_mme_2c_integrate(param, &
la_min, la_max_d, lb_min, lb_max_d, &
zeta(ipgf), zetb(jpgf), ra - rb, hab_uncontr_d, 0, 0, G_count, R_count)
hab_uncontr(na + 1:na + ncoset(la_max), nb + 1:nb + ncoset(lb_max)) = &
hab_uncontr_d(:ncoset(la_max), :ncoset(lb_max))
IF (calculate_forces) THEN
DO lb = lb_min, lb_max
DO bx = 0, lb
DO by = 0, lb - bx
bz = lb - bx - by
jco = coset(bx, by, bz)
jcox = coset(bx + 1, by, bz)
jcoy = coset(bx, by + 1, bz)
jcoz = coset(bx, by, bz + 1)
DO la = la_min, la_max
DO ax = 0, la
DO ay = 0, la - ax
az = la - ax - ay
la_xyz = [ax, ay, az]
lb_xyz = [bx, by, bz]
ico = coset(ax, ay, az)
icox = coset(ax + 1, ay, az)
icoy = coset(ax, ay + 1, az)
icoz = coset(ax, ay, az + 1)
IF (PRESENT(force_a)) THEN
force_a(:) = force_a(:) + 2.0_dp*zeta(ipgf)* &
[pab_hh(na + ico, nb + jco)*hab_uncontr_d(icox, jco), &
pab_hh(na + ico, nb + jco)*hab_uncontr_d(icoy, jco), &
pab_hh(na + ico, nb + jco)*hab_uncontr_d(icoz, jco)]
END IF
IF (PRESENT(force_b)) THEN
force_b(:) = force_b(:) + 2.0_dp*zetb(jpgf)* &
[pab_hh(na + ico, nb + jco)*hab_uncontr_d(ico, jcox), &
pab_hh(na + ico, nb + jco)*hab_uncontr_d(ico, jcoy), &
pab_hh(na + ico, nb + jco)*hab_uncontr_d(ico, jcoz)]
END IF
IF (PRESENT(hdab)) THEN
hdab_uncontr(1:3, na + ico, nb + jco) = 2.0_dp*zeta(ipgf)* &
[hab_uncontr_d(icox, jco), &
hab_uncontr_d(icoy, jco), &
hab_uncontr_d(icoz, jco)]
END IF
IF (PRESENT(hadb)) THEN
hadb_uncontr(1:3, na + ico, nb + jco) = 2.0_dp*zetb(jpgf)* &
[hab_uncontr_d(ico, jcox), &
hab_uncontr_d(ico, jcoy), &
hab_uncontr_d(ico, jcoz)]
END IF
END DO
END DO
END DO
END DO
END DO
END DO
END IF
END DO
END DO
ELSE IF (eri_method == do_eri_os) THEN
IF (calculate_forces) CPABORT("NYI")
ALLOCATE (f_work(0:la_max + lb_max + 2))
ALLOCATE (v_work(ncoa, ncob, la_max + lb_max + 1))
v_work(:, :, :) = 0.0_dp
f_work = 0.0_dp
CALL coulomb2_new(la_max, npgfa, zeta, la_min, lb_max, npgfb, zetb, lb_min, &
rb - ra, rab2, hab_uncontr, v_work, f_work)
DEALLOCATE (v_work, f_work)
ELSE IF (eri_method == do_eri_gpw) THEN
CPABORT("GPW not enabled in the ERI interface.")
END IF
ALLOCATE (hab_contr(nsgfa, nsgfb))
IF (PRESENT(hdab)) THEN
ALLOCATE (hdab_contr(3, nsgfa, nsgfb))
END IF
IF (PRESENT(hadb)) THEN
ALLOCATE (hadb_contr(3, nsgfa, nsgfb))
END IF
CALL ab_contract(hab_contr, hab_uncontr, sphi_a(:, sgfa:), sphi_b(:, sgfb:), ncoa, ncob, nsgfa, nsgfb)
IF (calculate_forces) THEN
DO i_xyz = 1, 3
IF (PRESENT(hdab)) THEN
CALL ab_contract(hdab_contr(i_xyz, :, :), hdab_uncontr(i_xyz, :, :), &
sphi_a(:, sgfa:), sphi_b(:, sgfb:), ncoa, ncob, nsgfa, nsgfb)
END IF
IF (PRESENT(hadb)) THEN
CALL ab_contract(hadb_contr(i_xyz, :, :), hadb_uncontr(i_xyz, :, :), &
sphi_a(:, sgfa:), sphi_b(:, sgfb:), ncoa, ncob, nsgfa, nsgfb)
END IF
END DO
END IF
hab(hab_a_start:hab_a_end, hab_b_start:hab_b_end) = hab_contr(set_a_start:set_a_end, set_b_start:set_b_end)
IF (calculate_forces) THEN
IF (PRESENT(hdab)) hdab(:, hab_a_start:hab_a_end, hab_b_start:hab_b_end) = &
hdab_contr(:, set_a_start:set_a_end, set_b_start:set_b_end)
IF (PRESENT(hadb)) hadb(:, hab_a_start:hab_a_end, hab_b_start:hab_b_end) = &
hadb_contr(:, set_a_start:set_a_end, set_b_start:set_b_end)
END IF
CALL timestop(handle)
END SUBROUTINE integrate_set_2c
! **************************************************************************************************
!> \brief high-level integration routine for 3c integrals (ab|c) over CP2K basis sets.
!> For each local function of c, (ab|c) is written to a DBCSR matrix mat_ab.
!> \param param ...
!> \param potential_parameter ...
!> \param para_env ...
!> \param qs_env ...
!> \param first_c start index of local range of c
!> \param last_c end index of local range of c
!> \param mat_ab DBCSR matrices for each c
!> \param basis_type_a ...
!> \param basis_type_b ...
!> \param basis_type_c ...
!> \param sab_nl neighbor list for a, b
!> \param eri_method ...
!> \param pabc ...
!> \param force_a ...
!> \param force_b ...
!> \param force_c ...
!> \param mat_dabc ...
!> \param mat_adbc ...
!> \param mat_abdc ...
! **************************************************************************************************
SUBROUTINE mp2_eri_3c_integrate(param, potential_parameter, para_env, qs_env, &
first_c, last_c, mat_ab, &
basis_type_a, basis_type_b, basis_type_c, &
sab_nl, eri_method, &
pabc, force_a, force_b, force_c, &
mat_dabc, mat_adbc, mat_abdc)
TYPE(cp_eri_mme_param), INTENT(INOUT) :: param
TYPE(libint_potential_type), INTENT(IN) :: potential_parameter
TYPE(mp_para_env_type), INTENT(IN) :: para_env
TYPE(qs_environment_type), INTENT(IN), POINTER :: qs_env
INTEGER, INTENT(IN) :: first_c, last_c
TYPE(dbcsr_p_type), DIMENSION(last_c - first_c + 1), &
INTENT(INOUT) :: mat_ab
CHARACTER(LEN=*), INTENT(IN) :: basis_type_a, basis_type_b, basis_type_c
TYPE(neighbor_list_set_p_type), DIMENSION(:), &
POINTER :: sab_nl
INTEGER, INTENT(IN), OPTIONAL :: eri_method
TYPE(dbcsr_p_type), DIMENSION(last_c - first_c + 1), &
INTENT(INOUT), OPTIONAL :: pabc
TYPE(mp2_eri_force), ALLOCATABLE, &
DIMENSION(:), INTENT(OUT), OPTIONAL :: force_a, force_b, force_c
TYPE(dbcsr_p_type), &
DIMENSION(3, last_c - first_c + 1), INTENT(INOUT), &
OPTIONAL :: mat_dabc, mat_adbc, mat_abdc
CHARACTER(LEN=*), PARAMETER :: routineN = 'mp2_eri_3c_integrate'
INTEGER :: atom_a, atom_b, atom_c, atom_end, atom_start, first_set, GG_count, GR_count, &
handle, i_xyz, iatom, ic, icol, ikind, inode, irow, iset, jatom, jkind, jset, katom, &
kkind, kset, kset_end, kset_start, last_jatom, last_set, mepos, my_eri_method, na, natom, &
nb, nc, nkind, nseta, nsetb, nsetc, nthread, offset_a_end, offset_a_start, offset_b_end, &
offset_b_start, offset_c_end, offset_c_start, RR_count, set_end, set_offset_end, &
set_offset_start, set_start, sgfa, sgfb, sgfc
INTEGER, ALLOCATABLE, DIMENSION(:) :: atom_of_kind, kind_of, natom_of_kind
INTEGER, ALLOCATABLE, DIMENSION(:, :) :: eri_offsets
INTEGER, DIMENSION(:), POINTER :: la_max, la_min, lb_max, lb_min, lc_max, &
lc_min, npgfa, npgfb, npgfc, nsgfa, &
nsgfb, nsgfc
INTEGER, DIMENSION(:, :), POINTER :: first_sgfa, first_sgfb, first_sgfc
LOGICAL :: calculate_forces, do_symmetric, found, &
to_be_asserted
REAL(KIND=dp) :: dab
REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :, :) :: habc, pabc_block
REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :, :, :) :: habdc, hadbc, hdabc
REAL(KIND=dp), DIMENSION(3) :: ra, rab, rb, rc
REAL(KIND=dp), DIMENSION(:), POINTER :: set_radius_a, set_radius_b
REAL(KIND=dp), DIMENSION(:, :), POINTER :: munu_block, pab_block, rpgfb, sphi_a, &
sphi_b, sphi_c, zeta, zetb, zetc
TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
TYPE(cell_type), POINTER :: cell
TYPE(gto_basis_set_p_type), DIMENSION(:), POINTER :: basis_set_list_a, basis_set_list_b
TYPE(gto_basis_set_type), POINTER :: basis_set_a, basis_set_b, basis_set_c
TYPE(neighbor_list_iterator_p_type), &
DIMENSION(:), POINTER :: nl_iterator
TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
CALL timeset(routineN, handle)
calculate_forces = PRESENT(force_a) .OR. PRESENT(force_b) .OR. PRESENT(force_c) .OR. &
PRESENT(mat_dabc) .OR. PRESENT(mat_adbc) .OR. PRESENT(mat_abdc)
my_eri_method = do_eri_mme
IF (PRESENT(eri_method)) my_eri_method = eri_method
IF (PRESENT(force_a) .OR. PRESENT(force_b) .OR. PRESENT(force_c)) THEN
CPASSERT(PRESENT(pabc))
END IF
GG_count = 0; GR_count = 0; RR_count = 0
nthread = 1
! get mapping between ERIs and atoms, sets, set offsets
CALL get_eri_offsets(qs_env, basis_type_c, eri_offsets)
atom_start = eri_offsets(first_c, 1)
set_start = eri_offsets(first_c, 2)
set_offset_start = eri_offsets(first_c, 3)
atom_end = eri_offsets(last_c, 1)
set_end = eri_offsets(last_c, 2)
set_offset_end = eri_offsets(last_c, 3)
! get QS stuff
CALL get_qs_env(qs_env, &
atomic_kind_set=atomic_kind_set, &
natom=natom, &
qs_kind_set=qs_kind_set, &
particle_set=particle_set, &
cell=cell, &
nkind=nkind)
CALL get_atomic_kind_set(atomic_kind_set, atom_of_kind=atom_of_kind, kind_of=kind_of, natom_of_kind=natom_of_kind)
IF (PRESENT(force_a)) CALL mp2_eri_allocate_forces(force_a, natom_of_kind)
IF (PRESENT(force_b)) CALL mp2_eri_allocate_forces(force_b, natom_of_kind)
IF (PRESENT(force_c)) CALL mp2_eri_allocate_forces(force_c, natom_of_kind)
nc = last_c - first_c + 1
! check for symmetry
CPASSERT(SIZE(sab_nl) > 0)
CALL get_neighbor_list_set_p(neighbor_list_sets=sab_nl, symmetric=do_symmetric)
IF (do_symmetric) THEN
CPASSERT(basis_type_a == basis_type_b)
END IF
ALLOCATE (basis_set_list_a(nkind), basis_set_list_b(nkind))
CALL basis_set_list_setup(basis_set_list_a, basis_type_a, qs_kind_set)
CALL basis_set_list_setup(basis_set_list_b, basis_type_b, qs_kind_set)
CALL neighbor_list_iterator_create(nl_iterator, sab_nl, nthread=nthread)
mepos = 0
DO WHILE (neighbor_list_iterate(nl_iterator, mepos=mepos) == 0)
CALL get_iterator_info(nl_iterator, mepos=mepos, ikind=ikind, jkind=jkind, inode=inode, &
iatom=iatom, jatom=jatom, r=rab)
! exclude periodic images because method is periodic intrinsically
IF (inode == 1) last_jatom = 0
IF (jatom /= last_jatom) THEN
last_jatom = jatom
ELSE
CYCLE
END IF
basis_set_a => basis_set_list_a(ikind)%gto_basis_set
IF (.NOT. ASSOCIATED(basis_set_a)) CYCLE
basis_set_b => basis_set_list_b(jkind)%gto_basis_set
IF (.NOT. ASSOCIATED(basis_set_b)) CYCLE
atom_a = atom_of_kind(iatom)
atom_b = atom_of_kind(jatom)
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
set_radius_a => basis_set_a%set_radius
sphi_a => basis_set_a%sphi
zeta => basis_set_a%zet
na = SUM(nsgfa)
ra(:) = pbc(particle_set(iatom)%r, cell)
! 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
nb = SUM(nsgfb)
rb(:) = pbc(particle_set(jatom)%r, cell)
IF (do_symmetric) THEN
IF (iatom <= jatom) THEN
irow = iatom
icol = jatom
ELSE
irow = jatom
icol = iatom
END IF
ELSE
irow = iatom
icol = jatom
END IF
ALLOCATE (habc(na, nb, nc))
habc(:, :, :) = 0.0_dp ! needs to be initialized due to screening
IF (PRESENT(mat_dabc)) THEN
ALLOCATE (hdabc(3, na, nb, nc))
hdabc(:, :, :, :) = 0.0_dp
END IF
IF (PRESENT(mat_adbc)) THEN
ALLOCATE (hadbc(3, na, nb, nc))
hadbc(:, :, :, :) = 0.0_dp
END IF
IF (PRESENT(mat_abdc)) THEN
ALLOCATE (habdc(3, na, nb, nc))
habdc(:, :, :, :) = 0.0_dp
END IF
IF (calculate_forces .AND. PRESENT(pabc)) THEN
ALLOCATE (pabc_block(na, nb, nc))
DO ic = 1, nc
NULLIFY (pab_block)
CALL dbcsr_get_block_p(matrix=pabc(ic)%matrix, &
row=irow, col=icol, block=pab_block, found=found)
CPASSERT(found)
IF (irow .EQ. iatom) THEN
to_be_asserted = SIZE(pab_block, 1) .EQ. SIZE(pabc_block, 1) .AND. SIZE(pab_block, 2) .EQ. SIZE(pabc_block, 2)
CPASSERT(to_be_asserted)
pabc_block(:, :, ic) = pab_block(:, :)
ELSE
to_be_asserted = SIZE(pab_block, 2) .EQ. SIZE(pabc_block, 1) .AND. SIZE(pab_block, 1) .EQ. SIZE(pabc_block, 2)
CPASSERT(to_be_asserted)
pabc_block(:, :, ic) = TRANSPOSE(pab_block(:, :))
END IF
END DO
END IF
rab(:) = pbc(rab, cell)
dab = SQRT(rab(1)**2 + rab(2)**2 + rab(3)**2)
offset_a_end = 0
DO iset = 1, nseta
offset_a_start = offset_a_end
offset_a_end = offset_a_end + nsgfa(iset)
sgfa = first_sgfa(1, iset)
offset_b_end = 0
DO jset = 1, nsetb
offset_b_start = offset_b_end
offset_b_end = offset_b_end + nsgfb(jset)
sgfb = first_sgfb(1, jset)
! Screening
IF (set_radius_a(iset) + set_radius_b(jset) < dab) CYCLE
offset_c_end = 0
DO katom = atom_start, atom_end
atom_c = atom_of_kind(katom)
kkind = kind_of(katom)
CALL get_qs_kind(qs_kind=qs_kind_set(kkind), basis_set=basis_set_c, basis_type=basis_type_c)
first_sgfc => basis_set_c%first_sgf
lc_max => basis_set_c%lmax
lc_min => basis_set_c%lmin
nsetc = basis_set_c%nset
nsgfc => basis_set_c%nsgf_set
sphi_c => basis_set_c%sphi
zetc => basis_set_c%zet
npgfc => basis_set_c%npgf
rc(:) = pbc(particle_set(katom)%r, cell)
kset_start = 1; kset_end = nsetc
IF (katom == atom_start) kset_start = set_start
IF (katom == atom_end) kset_end = set_end
DO kset = kset_start, kset_end
first_set = 1; last_set = nsgfc(kset)
IF (kset == kset_start .AND. katom == atom_start) first_set = set_offset_start
IF (kset == kset_end .AND. katom == atom_end) last_set = set_offset_end
offset_c_start = offset_c_end
offset_c_end = offset_c_end + last_set + 1 - first_set
sgfc = first_sgfc(1, kset)
#!some fypp magic to deal with combinations of optional arguments
#:for pabc_present in [0, 1]
#:for doforce_1 in [0, 1]
#:for doforce_2 in [0, 1]
#:for doforce_3 in [0, 1]
#:for dabc in [0, 1]
#:for adbc in [0, 1]
#:for abdc in [0, 1]
IF (${conditional(doforce_1)}$PRESENT(force_a) .AND. &
${conditional(doforce_2)}$PRESENT(force_b) .AND. &
${conditional(doforce_3)}$PRESENT(force_c) .AND. &
${conditional(pabc_present)}$PRESENT(pabc) .AND. &
${conditional(dabc)}$PRESENT(mat_dabc) .AND. &
${conditional(adbc)}$PRESENT(mat_adbc) .AND. &
${conditional(abdc)}$PRESENT(mat_abdc)) THEN
CALL integrate_set_3c( &
param%par, potential_parameter, &
la_min(iset), la_max(iset), &
lb_min(jset), lb_max(jset), &
lc_min(kset), lc_max(kset), &
npgfa(iset), npgfb(jset), npgfc(kset), &
zeta(:, iset), zetb(:, jset), zetc(:, kset), &
ra, rb, rc, &
habc, &
nsgfa(iset), nsgfb(jset), last_set - first_set + 1, &
offset_a_start, offset_b_start, offset_c_start, &
0, 0, first_set - 1, &
sphi_a, sphi_b, sphi_c, &
sgfa, sgfb, sgfc, &
nsgfa(iset), nsgfb(jset), nsgfc(kset), &
my_eri_method, &
$: 'pabc=pabc_block, &'*pabc_present
$: 'force_a=force_a(ikind)%forces(:, atom_a), &'*doforce_1
$: 'force_b=force_b(jkind)%forces(:, atom_b), &'*doforce_2
$: 'force_c=force_c(kkind)%forces(:, atom_c), &'*doforce_3
do_symmetric=do_symmetric, &
on_diagonal=iatom .EQ. jatom, &
$: 'hdabc=hdabc, &'*dabc
$: 'hadbc=hadbc, &'*adbc
$: 'habdc=habdc, &'*abdc
GG_count=GG_count, GR_count=GR_count, RR_count=RR_count)
END IF
#:endfor
#:endfor
#:endfor
#:endfor
#:endfor
#:endfor
#:endfor
END DO
END DO
END DO
END DO
IF (calculate_forces .AND. PRESENT(pabc)) DEALLOCATE (pabc_block)
DO ic = 1, nc
NULLIFY (munu_block)
CALL dbcsr_get_block_p(matrix=mat_ab(ic)%matrix, &
row=irow, col=icol, block=munu_block, found=found)
CPASSERT(found)
munu_block(:, :) = 0.0_dp
IF (irow .EQ. iatom) THEN
to_be_asserted = SIZE(munu_block, 1) .EQ. SIZE(habc, 1) .AND. SIZE(munu_block, 2) .EQ. SIZE(habc, 2)
CPASSERT(to_be_asserted)
munu_block(:, :) = habc(:, :, ic)
ELSE
to_be_asserted = SIZE(munu_block, 2) .EQ. SIZE(habc, 1) .AND. SIZE(munu_block, 1) .EQ. SIZE(habc, 2)
CPASSERT(to_be_asserted)
munu_block(:, :) = TRANSPOSE(habc(:, :, ic))
END IF
END DO
DEALLOCATE (habc)
IF (calculate_forces) THEN
DO ic = 1, nc
DO i_xyz = 1, 3
IF (PRESENT(mat_dabc)) THEN
NULLIFY (munu_block)
CALL dbcsr_get_block_p(matrix=mat_dabc(i_xyz, ic)%matrix, &
row=irow, col=icol, block=munu_block, found=found)
CPASSERT(found)
munu_block(:, :) = 0.0_dp
IF (irow .EQ. iatom) THEN
munu_block(:, :) = hdabc(i_xyz, :, :, ic)
ELSE
munu_block(:, :) = TRANSPOSE(hdabc(i_xyz, :, :, ic))
END IF
END IF
IF (PRESENT(mat_adbc)) THEN
NULLIFY (munu_block)
CALL dbcsr_get_block_p(matrix=mat_adbc(i_xyz, ic)%matrix, &
row=irow, col=icol, block=munu_block, found=found)
CPASSERT(found)
munu_block(:, :) = 0.0_dp
IF (irow .EQ. iatom) THEN
munu_block(:, :) = hadbc(i_xyz, :, :, ic)
ELSE
munu_block(:, :) = TRANSPOSE(hadbc(i_xyz, :, :, ic))
END IF
END IF
IF (PRESENT(mat_abdc)) THEN
NULLIFY (munu_block)
CALL dbcsr_get_block_p(matrix=mat_abdc(i_xyz, ic)%matrix, &
row=irow, col=icol, block=munu_block, found=found)
CPASSERT(found)
munu_block(:, :) = 0.0_dp
IF (irow .EQ. iatom) THEN
munu_block(:, :) = habdc(i_xyz, :, :, ic)
ELSE
munu_block(:, :) = TRANSPOSE(habdc(i_xyz, :, :, ic))
END IF
END IF
END DO
END DO
IF (PRESENT(mat_dabc)) DEALLOCATE (hdabc)
IF (PRESENT(mat_adbc)) DEALLOCATE (hadbc)
IF (PRESENT(mat_abdc)) DEALLOCATE (habdc)
END IF
END DO
DEALLOCATE (basis_set_list_a, basis_set_list_b)
CALL neighbor_list_iterator_release(nl_iterator)
CALL cp_eri_mme_update_local_counts(param, para_env, GG_count_3c=GG_count, GR_count_3c=GR_count, RR_count_3c=RR_count)
CALL timestop(handle)
END SUBROUTINE mp2_eri_3c_integrate