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Fix dashboard (#2210)
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* Fix MP2 benchmark

* Remove left-over debug code

* Fix self-consistent GW
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@fstein93
fstein93 committed Jul 19, 2022
1 parent 35eee55 commit 58535af
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Showing 3 changed files with 12 additions and 49 deletions.
6 changes: 4 additions & 2 deletions benchmarks/QS_single_node/RI-MP2_ammonia.inp
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Original file line number Diff line number Diff line change
Expand Up @@ -12,12 +12,14 @@
&END XC_FUNCTIONAL
&WF_CORRELATION
&RI_MP2
BLOCK_SIZE -1
&END RI_MP2
&CANONICAL_GRADIENTS
&CPHF
EPS_CONV 1.0E-4
MAX_ITER 20
&END
BLOCK_SIZE -1
&END RI_MP2
&END
&INTEGRALS
&WFC_GPW
CUTOFF 40
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53 changes: 7 additions & 46 deletions src/rpa_im_time_force_methods.F
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Original file line number Diff line number Diff line change
Expand Up @@ -595,8 +595,9 @@ SUBROUTINE calc_laplace_loop_forces(force_data, mat_P_omega, t_3c_M, t_3c_O, t_3
mc_ranges_RI
INTEGER, DIMENSION(:, :), POINTER :: dummy_ptr
LOGICAL :: memory_info, use_virial
REAL(dp) :: debug(3), debug_force_2c(3), debug_force_3c(3), eps_filter, fac, occ, occ_ddint, &
occ_der_AO, occ_der_RI, occ_KQK, omega, pref, t1, t2, tau
REAL(dp) :: eps_filter, fac, occ, occ_ddint, &
occ_der_AO, occ_der_RI, occ_KQK, &
omega, pref, t1, t2, tau
REAL(dp), DIMENSION(3, 3) :: work_virial, work_virial_ovlp
TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
TYPE(cell_type), POINTER :: cell
Expand Down Expand Up @@ -744,9 +745,6 @@ SUBROUTINE calc_laplace_loop_forces(force_data, mat_P_omega, t_3c_M, t_3c_O, t_3
CALL dbt_batched_contract_init(t_3c_sparse, batch_range_1=mc_ranges_RI, batch_range_2=mc_ranges, &
batch_range_3=mc_ranges)

debug_force_2c = 0.0_dp
debug_force_3c = 0.0_dp

DO jquad = 1, num_integ_points
tau = tau_tj(jquad)
omega = tau_wj(jquad)
Expand Down Expand Up @@ -784,15 +782,11 @@ SUBROUTINE calc_laplace_loop_forces(force_data, mat_P_omega, t_3c_M, t_3c_O, t_3
dbcsr_nflop = dbcsr_nflop + flop
CALL dbt_clear(t_2c_RI)

debug = force(1)%mp2_non_sep(:, 1)

CALL perform_2c_ops(force, work_virial, t_KQKT, force_data, fac, t_Q, t_P(Pspin), t_2c_RI, &
t_2c_RI_2, use_virial, cell, particle_set, atom_of_kind, kind_of, &
eps_filter, dbcsr_nflop, unit_nr_dbcsr)
CALL get_tensor_occupancy(t_KQKT, nze_KQK, occ_KQK)

debug_force_2c = debug_force_2c + force(1)%mp2_non_sep(:, 1) - debug

!Calculate the pseudo-density matrix in tensor form. There are a few useless arguments for SOS-MP2
CALL compute_mat_dm_global(fm_scaled_dm_occ_tau, fm_scaled_dm_virt_tau, tau_tj, num_integ_points, &
nmo, fm_mo_coeff_occ(Pspin)%matrix, fm_mo_coeff_virt(Pspin)%matrix, &
Expand All @@ -813,8 +807,6 @@ SUBROUTINE calc_laplace_loop_forces(force_data, mat_P_omega, t_3c_M, t_3c_O, t_3
CALL dbt_filter(t_dm_virt, eps_filter)
CALL dbt_destroy(t_2c_tmp)

debug = force(1)%mp2_non_sep(:, 1)

!Deal with the 3-center quantities.
CALL perform_3c_ops(force, work_virial, t_R_occ, t_R_virt, force_data, fac, cut_memory, n_mem_RI, &
t_KQKT, t_dm_occ, t_dm_virt, t_3c_O, t_3c_M, t_M_occ, t_M_virt, t_3c_0, t_3c_1, &
Expand All @@ -824,8 +816,6 @@ SUBROUTINE calc_laplace_loop_forces(force_data, mat_P_omega, t_3c_M, t_3c_O, t_3
atom_of_kind, kind_of, eps_filter, occ_ddint, nze_ddint, dbcsr_nflop, &
unit_nr_dbcsr, mp2_env)

debug_force_3c = debug_force_3c + force(1)%mp2_non_sep(:, 1) - debug

CALL timeset(routineN//"_dbcsr", handle2)
!We go back to DBCSR matrices from now on
!Note: R matrices are in fact symmetric, but use a normal type for convenience
Expand Down Expand Up @@ -862,8 +852,6 @@ SUBROUTINE calc_laplace_loop_forces(force_data, mat_P_omega, t_3c_M, t_3c_O, t_3
CALL dbt_copy_matrix_to_tensor(dbcsr_work2, t_2c_tmp)
CALL dbt_copy(t_2c_tmp, t_2c_AO, move_data=.TRUE.)

debug = force(1)%mp2_non_sep(:, 1)

pref = -1.0_dp*fac
IF (use_virial) THEN
CALL get_2c_der_force(force, t_2c_AO, force_data%t_2c_der_ovlp, atom_of_kind, &
Expand All @@ -874,8 +862,6 @@ SUBROUTINE calc_laplace_loop_forces(force_data, mat_P_omega, t_3c_M, t_3c_O, t_3
kind_of, force_data%idx_to_at_AO, pref, do_ovlp=.TRUE.)
END IF

!debug_force_2c = debug_force_2c + force(1)%mp2_non_sep(:, 1) - debug

!The final contribution from Tr[(tau*Y_1*P_occ - tau*Y_2*P_virt) * der_F]
CALL dbcsr_multiply('N', 'N', 1.0_dp, Y_1, force_data%P_occ(Pspin)%matrix, 0.0_dp, dbcsr_work_symm)
CALL dbcsr_multiply('N', 'N', -1.0_dp, Y_2, force_data%P_virt(Pspin)%matrix, 1.0_dp, dbcsr_work_symm)
Expand Down Expand Up @@ -941,9 +927,6 @@ SUBROUTINE calc_laplace_loop_forces(force_data, mat_P_omega, t_3c_M, t_3c_O, t_3
CALL dbt_destroy(t_2c_tmp)
END DO !jquad

WRITE (*, *) "Debug 2c", debug_force_2c
WRITE (*, *) "Debug 3c", debug_force_3c

CALL dbt_batched_contract_finalize(t_3c_0)
CALL dbt_batched_contract_finalize(t_3c_1)
CALL dbt_batched_contract_finalize(t_3c_3)
Expand All @@ -960,8 +943,6 @@ SUBROUTINE calc_laplace_loop_forces(force_data, mat_P_omega, t_3c_M, t_3c_O, t_3
CALL dbt_batched_contract_finalize(t_3c_8)
CALL dbt_batched_contract_finalize(t_3c_sparse)

debug = force(1)%mp2_non_sep(:, 1)

!Calculate the periodic contributions of (P|Q) to the force and the virial
work_virial = 0.0_dp
IF (force_data%do_periodic) THEN
Expand All @@ -976,10 +957,6 @@ SUBROUTINE calc_laplace_loop_forces(force_data, mat_P_omega, t_3c_M, t_3c_O, t_3
CALL dbcsr_clear(force_data%G_PQ)
END IF

debug_force_2c = debug_force_2c + force(1)%mp2_non_sep(:, 1) - debug

WRITE (*, *) "Debug 2c", debug_force_2c

IF (use_virial) THEN
virial%pv_mp2 = virial%pv_mp2 + work_virial
virial%pv_virial = virial%pv_virial + work_virial
Expand Down Expand Up @@ -1121,8 +1098,10 @@ SUBROUTINE calc_rpa_loop_forces(force_data, mat_P_omega, t_3c_M, t_3c_O, t_3c_O_
mc_ranges_RI
INTEGER, DIMENSION(:, :), POINTER :: dummy_ptr
LOGICAL :: memory_info, use_virial
REAL(dp) :: debug(3), debug_force_2c(3), debug_force_3c(3), eps_filter, fac, occ, occ_ddint, &
occ_der_AO, occ_der_RI, occ_KBK, omega, pref, spin_fac, t1, t2, tau, weight
REAL(dp) :: eps_filter, fac, occ, occ_ddint, &
occ_der_AO, occ_der_RI, occ_KBK, &
omega, pref, spin_fac, t1, t2, tau, &
weight
REAL(dp), DIMENSION(3, 3) :: work_virial, work_virial_ovlp
TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
TYPE(cell_type), POINTER :: cell
Expand Down Expand Up @@ -1347,9 +1326,6 @@ SUBROUTINE calc_rpa_loop_forces(force_data, mat_P_omega, t_3c_M, t_3c_O, t_3c_O_
fac = 1.0_dp/fourpi*mp2_env%ri_rpa%scale_rpa
IF (open_shell) fac = 0.5_dp*fac

debug_force_2c = 0.0_dp
debug_force_3c = 0.0_dp

DO jquad = 1, num_integ_points
tau = tau_tj(jquad)
occ_ddint = 0; nze_ddint = 0
Expand All @@ -1367,15 +1343,11 @@ SUBROUTINE calc_rpa_loop_forces(force_data, mat_P_omega, t_3c_M, t_3c_O, t_3c_O_
CALL dbt_filter(t_P, eps_filter)
CALL dbt_destroy(t_2c_tmp)

debug = force(1)%mp2_non_sep(:, 1)

CALL perform_2c_ops(force, work_virial, t_KBKT, force_data, fac, t_B(jquad), t_P, t_2c_RI, &
t_2c_RI_2, use_virial, cell, particle_set, atom_of_kind, kind_of, &
eps_filter, dbcsr_nflop, unit_nr_dbcsr)
CALL get_tensor_occupancy(t_KBKT, nze_KBK, occ_KBK)

debug_force_2c = debug_force_2c + force(1)%mp2_non_sep(:, 1) - debug

!Calculate the pseudo-density matrix in tensor form. There are a few useless arguments for SOS-MP2
CALL compute_mat_dm_global(fm_scaled_dm_occ_tau, fm_scaled_dm_virt_tau, tau_tj, num_integ_points, &
nmo, fm_mo_coeff_occ(ispin)%matrix, fm_mo_coeff_virt(ispin)%matrix, &
Expand All @@ -1396,8 +1368,6 @@ SUBROUTINE calc_rpa_loop_forces(force_data, mat_P_omega, t_3c_M, t_3c_O, t_3c_O_
CALL dbt_filter(t_dm_virt, eps_filter)
CALL dbt_destroy(t_2c_tmp)

debug = force(1)%mp2_non_sep(:, 1)

!Deal with the 3-center quantities.
CALL perform_3c_ops(force, work_virial, t_R_occ, t_R_virt, force_data, fac, cut_memory, n_mem_RI, &
t_KBKT, t_dm_occ, t_dm_virt, t_3c_O, t_3c_M, t_M_occ, t_M_virt, t_3c_0, t_3c_1, &
Expand All @@ -1407,8 +1377,6 @@ SUBROUTINE calc_rpa_loop_forces(force_data, mat_P_omega, t_3c_M, t_3c_O, t_3c_O_
atom_of_kind, kind_of, eps_filter, occ_ddint, nze_ddint, dbcsr_nflop, &
unit_nr_dbcsr, mp2_env)

debug_force_3c = debug_force_3c + force(1)%mp2_non_sep(:, 1) - debug

CALL timeset(routineN//"_dbcsr", handle2)
!We go back to DBCSR matrices from now on
!Note: R matrices are in fact symmetric, but use a normal type for convenience
Expand Down Expand Up @@ -1541,8 +1509,6 @@ SUBROUTINE calc_rpa_loop_forces(force_data, mat_P_omega, t_3c_M, t_3c_O, t_3c_O_
CALL dbt_batched_contract_finalize(t_3c_8)
CALL dbt_batched_contract_finalize(t_3c_sparse)

debug = force(1)%mp2_non_sep(:, 1)

!Calculate the periodic contributions of (P|Q) to the force and the virial
work_virial = 0.0_dp
IF (force_data%do_periodic) THEN
Expand All @@ -1557,11 +1523,6 @@ SUBROUTINE calc_rpa_loop_forces(force_data, mat_P_omega, t_3c_M, t_3c_O, t_3c_O_
CALL dbcsr_clear(force_data%G_PQ)
END IF

debug_force_2c = debug_force_2c + force(1)%mp2_non_sep(:, 1) - debug

WRITE (*, *) "Debug 2c", debug_force_2c
WRITE (*, *) "Debug 3c", debug_force_3c

IF (use_virial) THEN
virial%pv_mp2 = virial%pv_mp2 + work_virial
virial%pv_virial = virial%pv_virial + work_virial
Expand Down
2 changes: 1 addition & 1 deletion src/rpa_main.F
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Original file line number Diff line number Diff line change
Expand Up @@ -1928,7 +1928,7 @@ SUBROUTINE rpa_num_int(qs_env, Erpa, mp2_env, para_env, para_env_RPA, para_env_s
IF (unit_nr > 0) WRITE (UNIT=unit_nr, FMT="(T3, A, 1X, I3, 1X, A, 1X, I3)") &
"INTEG_INFO| Started with Integration point", jquad, "of", num_integ_points

IF (.NOT. do_im_time .AND. jquad == 1 .AND. count_ev_sc_gw > 1) THEN
IF (first_cycle .AND. count_ev_sc_gw > 1) THEN
IF (iter_sc_gw0 == 1) THEN
DO ispin = 1, nspins
CALL remove_scaling_factor_rpa(fm_mat_S(ispin)%matrix, virtual(ispin), &
Expand Down

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