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RI HFX: save memory by storing 3-center integral tensor in symmetric
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@pseewald
pseewald committed Mar 7, 2020
1 parent ee77ca9 commit cb18fd8
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Showing 3 changed files with 118 additions and 55 deletions.
75 changes: 55 additions & 20 deletions src/hfx_ri.F
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Original file line number Diff line number Diff line change
Expand Up @@ -186,8 +186,8 @@ SUBROUTINE hfx_ri_pre_scf_mo(qs_env, ri_data)
CALL timestop(handle2)

CALL timeset(routineN//"_3c", handle2)
CALL dbcsr_t_copy(ri_data%t_3c_int(1, 1), ri_data%t_3c_int_ctr_4(1, 1), move_data=.TRUE.)
CALL dbcsr_t_filter(ri_data%t_3c_int_ctr_4(1, 1), ri_data%filter_eps)
CALL dbcsr_t_copy(ri_data%t_3c_int(1, 1), ri_data%t_3c_int_ctr_1(1, 1), order=[2, 1, 3], move_data=.TRUE.)
CALL dbcsr_t_filter(ri_data%t_3c_int_ctr_1(1, 1), ri_data%filter_eps)
CALL dbcsr_t_destroy(ri_data%t_3c_int(1, 1))
DEALLOCATE (ri_data%t_3c_int)
CALL timestop(handle2)
Expand Down Expand Up @@ -351,7 +351,8 @@ SUBROUTINE hfx_ri_pre_scf_calc_tensors(qs_env, ri_data, t_2c_int_RI, t_2c_int_po
qs_env, op_pos=1, sym_jk=.TRUE.)

CALL build_3c_integrals(t_3c_int, ri_data%filter_eps_3c, qs_env, nl_3c, basis_set_RI, basis_set_AO, basis_set_AO, &
ri_data%ri_metric, int_eps=ri_data%eps_schwarz, op_pos=1)
ri_data%ri_metric, int_eps=ri_data%eps_schwarz, op_pos=1, &
desymmetrize=ri_data%flavor == ri_pmat)

CALL neighbor_list_3c_destroy(nl_3c)

Expand Down Expand Up @@ -653,7 +654,8 @@ SUBROUTINE hfx_ri_update_ks_mo(qs_env, ri_data, ks_matrix, mo_coeff, &
TYPE(dbcsr_t_type) :: ks_t, ks_t_split, mo_coeff_t, &
mo_coeff_t_split
TYPE(dbcsr_t_type), DIMENSION(1, 1) :: t_3c_ctr_KS, t_3c_ctr_KS_copy, &
t_3c_ctr_RI, t_3c_int_mo, t_3c_int_mo_2
t_3c_ctr_RI, t_3c_int_mo_1, &
t_3c_int_mo_2, t_3c_int_mo_3

CALL timeset(routineN, handle)

Expand Down Expand Up @@ -687,12 +689,19 @@ SUBROUTINE hfx_ri_update_ks_mo(qs_env, ri_data, ks_matrix, mo_coeff, &
pdims = [nproc/pdim_mo, pdim_mo, 1]
CALL dbcsr_t_pgrid_create(para_env%group, pdims, pgrid_2)

CALL create_3c_tensor(t_3c_int_mo(1, 1), dist1, dist2, dist3, ri_data%pgrid_4, &
ri_data%bsizes_RI_split, ri_data%bsizes_AO_split, mo_bsizes, &
[1, 2], [3], name="(RI AO | MO)")
CALL create_3c_tensor(t_3c_int_mo_1(1, 1), dist1, dist2, dist3, ri_data%pgrid_1, &
ri_data%bsizes_AO_split, ri_data%bsizes_RI_split, mo_bsizes, &
[1, 2], [3], name="(AO RI | MO)")

DEALLOCATE (dist1, dist2, dist3)
CALL create_3c_tensor(t_3c_int_mo_2(1, 1), dist1, dist2, dist3, pgrid_2, &

CALL create_3c_tensor(t_3c_int_mo_2(1, 1), dist1, dist2, dist3, ri_data%pgrid_2, &
mo_bsizes, ri_data%bsizes_RI_split, ri_data%bsizes_AO_split, &
[1], [2, 3], "(MO | RI AO)")

DEALLOCATE (dist1, dist2, dist3)

CALL create_3c_tensor(t_3c_int_mo_3(1, 1), dist1, dist2, dist3, pgrid_2, &
ri_data%bsizes_RI_split, mo_bsizes, ri_data%bsizes_AO_split, &
[1], [2, 3], name="(RI | MO AO)")

Expand All @@ -717,7 +726,7 @@ SUBROUTINE hfx_ri_update_ks_mo(qs_env, ri_data, ks_matrix, mo_coeff, &
name="(AO | AO)")
DEALLOCATE (dist1, dist2)

CALL create_2c_tensor(mo_coeff_t_split, dist1, dist2, pgrid_2d, ri_data%bsizes_AO, mo_bsizes, &
CALL create_2c_tensor(mo_coeff_t_split, dist1, dist2, pgrid_2d, ri_data%bsizes_AO_split, mo_bsizes, &
name="(AO | MO)")

DEALLOCATE (dist1, dist2)
Expand All @@ -732,35 +741,61 @@ SUBROUTINE hfx_ri_update_ks_mo(qs_env, ri_data, ks_matrix, mo_coeff, &
bounds(1, 1) = 1
bounds(2, 1) = homo(ispin)

CALL timeset(routineN//"_MOx3C", handle2)
CALL dbcsr_t_contract(dbcsr_scalar(1.0_dp), mo_coeff_t_split, ri_data%t_3c_int_ctr_4(1, 1), &
dbcsr_scalar(0.0_dp), t_3c_int_mo(1, 1), &
CALL timeset(routineN//"_MOx3C_R", handle2)
CALL dbcsr_t_contract(dbcsr_scalar(1.0_dp), mo_coeff_t_split, ri_data%t_3c_int_ctr_1(1, 1), &
dbcsr_scalar(0.0_dp), t_3c_int_mo_1(1, 1), &
contract_1=[1], notcontract_1=[2], &
contract_2=[3], notcontract_2=[1, 2], &
map_1=[3], map_2=[1, 2], &
bounds_2=bounds, &
filter_eps=ri_data%filter_eps_mo, &
filter_eps=ri_data%filter_eps_mo/2, &
unit_nr=unit_nr_dbcsr, &
move_data=.TRUE.)
move_data=.FALSE.)

CALL timestop(handle2)
CALL timeset(routineN//"_copy_1", handle2)
CALL dbcsr_t_copy(t_3c_int_mo_1(1, 1), t_3c_int_mo_3(1, 1), order=[3, 1, 2], move_data=.TRUE.)
CALL dbcsr_t_destroy(t_3c_int_mo_1(1, 1))
CALL timestop(handle2)

CALL dbcsr_t_destroy(mo_coeff_t_split)
CALL timeset(routineN//"_copy_symm", handle2)
CALL dbcsr_t_copy(ri_data%t_3c_int_ctr_1(1, 1), ri_data%t_3c_int_ctr_2(1, 1), move_data=.TRUE.)
CALL dbcsr_t_clear(ri_data%t_3c_int_ctr_1(1, 1))
CALL timestop(handle2)

CALL timeset(routineN//"_MOx3C_L", handle2)
CALL dbcsr_t_contract(dbcsr_scalar(1.0_dp), mo_coeff_t_split, ri_data%t_3c_int_ctr_2(1, 1), &
dbcsr_scalar(0.0_dp), t_3c_int_mo_2(1, 1), &
contract_1=[1], notcontract_1=[2], &
contract_2=[1], notcontract_2=[2, 3], &
map_1=[1], map_2=[2, 3], &
bounds_2=bounds, &
filter_eps=ri_data%filter_eps_mo/2, &
unit_nr=unit_nr_dbcsr, &
move_data=.FALSE.)
CALL timestop(handle2)
CALL timeset(routineN//"_copy_1", handle2)
CALL dbcsr_t_copy(t_3c_int_mo(1, 1), t_3c_int_mo_2(1, 1), order=[1, 3, 2], move_data=.TRUE.)
CALL dbcsr_t_copy(t_3c_int_mo_2(1, 1), t_3c_int_mo_3(1, 1), order=[2, 1, 3], summation=.TRUE., move_data=.TRUE.)
CALL dbcsr_t_filter(t_3c_int_mo_3(1, 1), ri_data%filter_eps_mo)
CALL dbcsr_t_destroy(t_3c_int_mo_2(1, 1))
CALL timestop(handle2)

CALL dbcsr_t_destroy(t_3c_int_mo(1, 1))
CALL timeset(routineN//"_copy_symm", handle2)
CALL dbcsr_t_copy(ri_data%t_3c_int_ctr_2(1, 1), ri_data%t_3c_int_ctr_1(1, 1), move_data=.TRUE.)
CALL dbcsr_t_clear(ri_data%t_3c_int_ctr_2(1, 1))
CALL timestop(handle2)

CALL dbcsr_t_destroy(mo_coeff_t_split)

CALL timeset(routineN//"_RIx3C", handle2)
CALL dbcsr_t_create(t_3c_int_mo_2(1, 1), t_3c_ctr_RI(1, 1), name="(RI | MO AO)")
CALL dbcsr_t_contract(dbcsr_scalar(1.0_dp), ri_data%t_2c_int(1), t_3c_int_mo_2(1, 1), &
CALL dbcsr_t_create(t_3c_int_mo_3(1, 1), t_3c_ctr_RI(1, 1), name="(RI | MO AO)")
CALL dbcsr_t_contract(dbcsr_scalar(1.0_dp), ri_data%t_2c_int(1), t_3c_int_mo_3(1, 1), &
dbcsr_scalar(0.0_dp), t_3c_ctr_RI(1, 1), &
contract_1=[1], notcontract_1=[2], &
contract_2=[1], notcontract_2=[2, 3], &
map_1=[1], map_2=[2, 3], filter_eps=ri_data%filter_eps, &
unit_nr=unit_nr_dbcsr)
CALL dbcsr_t_destroy(t_3c_int_mo_2(1, 1))
CALL dbcsr_t_destroy(t_3c_int_mo_3(1, 1))
CALL timestop(handle2)

CALL timeset(routineN//"_copy_2", handle2)
Expand Down

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