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Fix minor RI-HFX forces bug

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abussy 2024-01-23 15:12:17 +01:00 • committed by Augustin Bussy
parent aa911b9f54
commit f924fb4383
1 changed files with 2 additions and 2 deletions
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4
src/hfx_ri.F
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@ -2755,7 +2755,6 @@ CONTAINS
CALL timeset(routineN//"_3c", handle)
!Start looping of the batches
CALL dbt_batched_contract_init(t_R)
DO i_mem = 1, n_mem
ibounds(:, 1) = [batch_start(i_mem), batch_end(i_mem)]
@ -2812,6 +2811,7 @@ CONTAINS
ijbounds(:, 2) = jbounds(:, 1)
!Contract R_PS = (acP) M_acS
CALL dbt_batched_contract_init(t_R)
CALL dbt_contract(1.0_dp, t_3c_int_2, t_3c_3, 1.0_dp, t_R, &
contract_1=[2, 3], notcontract_1=[1], &
contract_2=[2, 3], notcontract_2=[1], &
@ -2819,6 +2819,7 @@ CONTAINS
bounds_1=ijbounds, bounds_3=kbounds, &
unit_nr=unit_nr_dbcsr, flop=nflop)
ri_data%dbcsr_nflop = ri_data%dbcsr_nflop + nflop
CALL dbt_batched_contract_finalize(t_R)
END DO !k_mem
END DO !j_mem
@ -2873,7 +2874,6 @@ CONTAINS
CALL dbt_clear(t_3c_help_1)
CALL dbt_clear(t_3c_help_2)
END DO !i_mem
CALL dbt_batched_contract_finalize(t_R)
CALL timestop(handle)
CALL timeset(routineN//"_2c", handle)