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Reduced redundant KBK batching and skipped empty contractions

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This commit is contained in:
Hans Pabst 2025-11-19 08:40:19 +01:00
parent 1a833536b0
commit 4fc668e809
1 changed files with 8 additions and 2 deletions
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10
src/rpa_im_time_force_methods.F
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@ -2104,6 +2104,7 @@ CONTAINS
CALL dbt_copy(t_M_occ, t_3c_4, move_data=.TRUE.)
IF (cut_memory > 0) CALL dbt_batched_contract_init(t_KBKT)
DO j_mem = 1, cut_memory
jbounds(:, 1) = [starts_array_mc(j_mem), ends_array_mc(j_mem)]
@ -2132,25 +2133,30 @@ CONTAINS
nze_ddint = nze_ddint + nze
occ_ddint = occ_ddint + occ
! Skip the expensive KBK^T contraction when the intermediate block is empty
IF (nze == 0) THEN
CALL dbt_clear(t_3c_5)
CYCLE
END IF
CALL dbt_copy(t_3c_5, t_3c_6, move_data=.TRUE.)
CALL timestop(handle2)
!Calculate the contraction of the above with K*B*K^T
CALL timeset(routineN//"_3c_KBK", handle2)
CALL dbt_batched_contract_init(t_KBKT)
CALL dbt_contract(1.0_dp, t_KBKT, t_3c_6, 0.0_dp, t_3c_7, &
contract_1=[2], notcontract_1=[1], &
contract_2=[1], notcontract_2=[2, 3], &
map_1=[1], map_2=[2, 3], &
retain_sparsity=.TRUE., flop=flop, unit_nr=unit_nr_dbcsr)
dbcsr_nflop = dbcsr_nflop + flop
CALL dbt_batched_contract_finalize(t_KBKT)
CALL timestop(handle2)
CALL dbt_copy(t_3c_7, t_3c_8, summation=.TRUE.)
END DO !k_mem
CALL dbt_batched_contract_finalize(t_dm_virt)
END DO !j_mem
IF (cut_memory > 0) CALL dbt_batched_contract_finalize(t_KBKT)
CALL dbt_copy(t_3c_8, t_3c_help_1, move_data=.TRUE.)