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Update DBCSR
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@pseewald
pseewald committed Apr 29, 2020
1 parent 098a9ae commit 73c3e10
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Showing 2 changed files with 62 additions and 93 deletions.
2 changes: 1 addition & 1 deletion exts/dbcsr
Submodule dbcsr updated 8 files
+2 −1 .cp2k/Makefile
+1 −1 VERSION
+1 −1 src/acc/acc_stream.cpp
+2 −2 src/acc/cuda/dbcsr_cuda_nvtx_cu.cu
+7 −3 src/dbcsr_api.F
+1 −56 src/tensors/dbcsr_tensor.F
+1 −2 src/tensors/dbcsr_tensor_api.F
+19 −15 src/work/dbcsr_work_operations.F
153 changes: 61 additions & 92 deletions src/rpa_im_time.F
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Original file line number Diff line number Diff line change
Expand Up @@ -35,8 +35,7 @@ MODULE rpa_im_time
dbcsr_t_batched_contract_finalize, dbcsr_t_batched_contract_init, dbcsr_t_contract, &
dbcsr_t_copy, dbcsr_t_copy_matrix_to_tensor, dbcsr_t_copy_tensor_to_matrix, &
dbcsr_t_create, dbcsr_t_destroy, dbcsr_t_filter, dbcsr_t_get_info, dbcsr_t_nblks_total, &
dbcsr_t_nd_mp_comm, dbcsr_t_need_contract, dbcsr_t_pgrid_destroy, dbcsr_t_pgrid_type, &
dbcsr_t_type
dbcsr_t_nd_mp_comm, dbcsr_t_pgrid_destroy, dbcsr_t_pgrid_type, dbcsr_t_type
USE kinds, ONLY: dp,&
int_8
USE kpoint_types, ONLY: get_kpoint_info,&
Expand Down Expand Up @@ -361,19 +360,6 @@ SUBROUTINE compute_mat_P_omega(mat_P_omega, fm_scaled_dm_occ_tau, &
IF (unit_nr_dbcsr > 0) WRITE (UNIT=unit_nr_dbcsr, FMT="(T3,A,I3,1X,I3)") &
"RPA_LOW_SCALING_INFO| Memory Cut iteration", i_mem, j_mem

IF (do_Gamma_RPA) THEN
IF (.NOT. dbcsr_t_need_contract(t_3c_O_occ(1, 1), &
t_dm_occ(1), &
contract_1=[3], notcontract_1=[1, 2], &
contract_2=[2], notcontract_2=[1], &
bounds_2=jbounds_1, bounds_3=ibounds_2)) CYCLE
IF (.NOT. dbcsr_t_need_contract(t_3c_O_occ(1, 1), &
t_dm_virt(1), &
contract_1=[3], notcontract_1=[1, 2], &
contract_2=[2], notcontract_2=[1], &
bounds_2=ibounds_1, bounds_3=jbounds_2)) CYCLE
ENDIF

DO i_cell_R_1 = 1, num_3c_repl

DO i_cell_R_2 = 1, num_3c_repl
Expand All @@ -388,11 +374,6 @@ SUBROUTINE compute_mat_P_omega(mat_P_omega, fm_scaled_dm_occ_tau, &
cell_to_index_3c, index_to_cell_dm, R_1_minus_S_needed, &
do_kpoints_cubic_RPA)
IF (R_1_minus_S_needed) THEN
IF (dbcsr_t_need_contract(t_3c_O_occ(i_cell_R_1_minus_S, i_cell_R_2), &
t_dm_occ(i_cell_S), &
contract_1=[3], notcontract_1=[1, 2], &
contract_2=[2], notcontract_2=[1], &
bounds_2=jbounds_1, bounds_3=ibounds_2)) THEN

CALL timeset(routineN//"_calc_M_occ_t", handle3)

Expand Down Expand Up @@ -426,7 +407,6 @@ SUBROUTINE compute_mat_P_omega(mat_P_omega, fm_scaled_dm_occ_tau, &
ENDIF
ENDIF
ENDIF
ENDIF
ENDDO

! copy matrix to optimal contraction layout - copy is done manually in order
Expand All @@ -450,42 +430,35 @@ SUBROUTINE compute_mat_P_omega(mat_P_omega, fm_scaled_dm_occ_tau, &

IF (R_1_minus_T_needed .AND. R_2_minus_S_minus_T_needed) THEN

IF (dbcsr_t_need_contract(t_3c_O_virt(i_cell_R_2_minus_S_minus_T, i_cell_R_1_minus_T), &
t_dm_virt(i_cell_S), &
contract_1=[3], notcontract_1=[1, 2], &
contract_2=[2], notcontract_2=[1], &
bounds_2=ibounds_1, bounds_3=jbounds_2)) THEN

CALL timeset(routineN//"_calc_M_virt_t", handle3)
CALL dbcsr_t_contract(alpha=dbcsr_scalar(alpha/2.0_dp), &
tensor_1=t_3c_O_virt( &
i_cell_R_2_minus_S_minus_T, i_cell_R_1_minus_T), &
tensor_2=t_dm_virt(i_cell_S), &
beta=dbcsr_scalar(1.0_dp), &
tensor_3=t_3c_M_virt_tmp, &
contract_1=[3], notcontract_1=[1, 2], &
contract_2=[2], notcontract_2=[1], &
map_1=[1, 2], map_2=[3], &
bounds_2=ibounds_1, bounds_3=jbounds_2, &
pgrid_opt_1=pgrid_1_opt_virt, &
filter_eps=eps_filter, unit_nr=unit_nr_dbcsr, &
flop=flops_1_virt)
CALL timestop(handle3)

dbcsr_nflop = dbcsr_nflop + flops_1_virt

IF (do_opt_pgrid) THEN
CPASSERT(ASSOCIATED(pgrid_1_opt_virt))
IF (flops_1_virt .GT. flops_1_max_virt) THEN
IF (pgrid_1_init_virt) CALL dbcsr_t_pgrid_destroy(pgrid_1_use_virt)
pgrid_1_use_virt = pgrid_1_opt_virt
DEALLOCATE (pgrid_1_opt_virt)
pgrid_1_init_virt = .TRUE.
flops_1_max_virt = flops_1_virt
ELSE
CALL dbcsr_t_pgrid_destroy(pgrid_1_opt_virt)
DEALLOCATE (pgrid_1_opt_virt)
ENDIF
CALL timeset(routineN//"_calc_M_virt_t", handle3)
CALL dbcsr_t_contract(alpha=dbcsr_scalar(alpha/2.0_dp), &
tensor_1=t_3c_O_virt( &
i_cell_R_2_minus_S_minus_T, i_cell_R_1_minus_T), &
tensor_2=t_dm_virt(i_cell_S), &
beta=dbcsr_scalar(1.0_dp), &
tensor_3=t_3c_M_virt_tmp, &
contract_1=[3], notcontract_1=[1, 2], &
contract_2=[2], notcontract_2=[1], &
map_1=[1, 2], map_2=[3], &
bounds_2=ibounds_1, bounds_3=jbounds_2, &
pgrid_opt_1=pgrid_1_opt_virt, &
filter_eps=eps_filter, unit_nr=unit_nr_dbcsr, &
flop=flops_1_virt)
CALL timestop(handle3)

dbcsr_nflop = dbcsr_nflop + flops_1_virt

IF (do_opt_pgrid) THEN
CPASSERT(ASSOCIATED(pgrid_1_opt_virt))
IF (flops_1_virt .GT. flops_1_max_virt) THEN
IF (pgrid_1_init_virt) CALL dbcsr_t_pgrid_destroy(pgrid_1_use_virt)
pgrid_1_use_virt = pgrid_1_opt_virt
DEALLOCATE (pgrid_1_opt_virt)
pgrid_1_init_virt = .TRUE.
flops_1_max_virt = flops_1_virt
ELSE
CALL dbcsr_t_pgrid_destroy(pgrid_1_opt_virt)
DEALLOCATE (pgrid_1_opt_virt)
ENDIF
ENDIF
ENDIF
Expand All @@ -503,41 +476,37 @@ SUBROUTINE compute_mat_P_omega(mat_P_omega, fm_scaled_dm_occ_tau, &
ENDIF

flops_2 = 0
IF (dbcsr_t_need_contract(t_3c_M_occ, t_3c_M_virt, &
contract_1=[2, 3], notcontract_1=[1], &
contract_2=[2, 3], notcontract_2=[1])) THEN

CALL timeset(routineN//"_calc_P_t", handle3)

CALL dbcsr_t_contract(alpha=dbcsr_scalar(1.0_dp), tensor_1=t_3c_M_occ, &
tensor_2=t_3c_M_virt, &
beta=dbcsr_scalar(1.0_dp), &
tensor_3=t_P, &
contract_1=[2, 3], notcontract_1=[1], &
contract_2=[2, 3], notcontract_2=[1], &
map_1=[1], map_2=[2], &
pgrid_opt_2=pgrid_2_opt, &
filter_eps=eps_filter_im_time/REAL(cut_memory**2, KIND=dp), &
flop=flops_2, &
move_data=.TRUE., &
unit_nr=unit_nr_dbcsr)

CALL timestop(handle3)

dbcsr_nflop = dbcsr_nflop + flops_2

IF (do_opt_pgrid) THEN
CPASSERT(ASSOCIATED(pgrid_2_opt))
IF (flops_2 .GT. flops_2_max) THEN
IF (pgrid_2_init) CALL dbcsr_t_pgrid_destroy(pgrid_2_use)
pgrid_2_use = pgrid_2_opt
DEALLOCATE (pgrid_2_opt)
pgrid_2_init = .TRUE.
flops_2_max = flops_2
ELSE
CALL dbcsr_t_pgrid_destroy(pgrid_2_opt)
DEALLOCATE (pgrid_2_opt)
ENDIF

CALL timeset(routineN//"_calc_P_t", handle3)

CALL dbcsr_t_contract(alpha=dbcsr_scalar(1.0_dp), tensor_1=t_3c_M_occ, &
tensor_2=t_3c_M_virt, &
beta=dbcsr_scalar(1.0_dp), &
tensor_3=t_P, &
contract_1=[2, 3], notcontract_1=[1], &
contract_2=[2, 3], notcontract_2=[1], &
map_1=[1], map_2=[2], &
pgrid_opt_2=pgrid_2_opt, &
filter_eps=eps_filter_im_time/REAL(cut_memory**2, KIND=dp), &
flop=flops_2, &
move_data=.TRUE., &
unit_nr=unit_nr_dbcsr)

CALL timestop(handle3)

dbcsr_nflop = dbcsr_nflop + flops_2

IF (do_opt_pgrid) THEN
CPASSERT(ASSOCIATED(pgrid_2_opt))
IF (flops_2 .GT. flops_2_max) THEN
IF (pgrid_2_init) CALL dbcsr_t_pgrid_destroy(pgrid_2_use)
pgrid_2_use = pgrid_2_opt
DEALLOCATE (pgrid_2_opt)
pgrid_2_init = .TRUE.
flops_2_max = flops_2
ELSE
CALL dbcsr_t_pgrid_destroy(pgrid_2_opt)
DEALLOCATE (pgrid_2_opt)
ENDIF
ENDIF

Expand Down

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