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Revert "Cubic scaling GW: resolve memory bottleneck"
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This reverts commit 205154d.
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@pseewald
pseewald committed Aug 30, 2020
1 parent e8ed587 commit e09a0f2
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Showing 3 changed files with 39 additions and 106 deletions.
87 changes: 18 additions & 69 deletions src/rpa_gw.F
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Original file line number Diff line number Diff line change
Expand Up @@ -117,9 +117,6 @@ MODULE rpa_gw
!> \param mo_coeff ...
!> \param t_3c_overl_int_gw_RI ...
!> \param t_3c_overl_int_gw_AO ...
!> \param t_3c_overl_int_AO_AO ...
!> \param t_3c_overl_int_AO_MO ...
!> \param mo_coeff_gw_t ...
!> \param t_3c_overl_nnP_ic ...
!> \param t_3c_overl_nnP_ic_reflected ...
!> \param matrix_s ...
Expand All @@ -132,7 +129,6 @@ MODULE rpa_gw
!> \param mo_coeff_beta ...
!> \param t_3c_overl_int_gw_RI_beta ...
!> \param t_3c_overl_int_gw_AO_beta ...
!> \param mo_coeff_gw_t_beta ...
!> \param t_3c_overl_nnP_ic_beta ...
!> \param t_3c_overl_nnP_ic_reflected_beta ...
! **************************************************************************************************
Expand All @@ -142,14 +138,12 @@ SUBROUTINE allocate_matrices_gw_im_time(gw_corr_lev_occ, gw_corr_lev_virt, homo,
para_env, fm_mat_W, fm_mat_Q, &
mo_coeff, &
t_3c_overl_int_gw_RI, t_3c_overl_int_gw_AO, &
t_3c_overl_int_AO_AO, t_3c_overl_int_AO_MO, mo_coeff_gw_t, &
t_3c_overl_nnP_ic, t_3c_overl_nnP_ic_reflected, &
matrix_s, mat_W, t_3c_overl_int, &
qs_env, &
gw_corr_lev_occ_beta, gw_corr_lev_virt_beta, homo_beta, &
mo_coeff_beta, &
t_3c_overl_int_gw_RI_beta, t_3c_overl_int_gw_AO_beta, &
mo_coeff_gw_t_beta, &
t_3c_overl_nnP_ic_beta, t_3c_overl_nnP_ic_reflected_beta)

INTEGER, INTENT(IN) :: gw_corr_lev_occ, gw_corr_lev_virt, homo, &
Expand All @@ -159,8 +153,10 @@ SUBROUTINE allocate_matrices_gw_im_time(gw_corr_lev_occ, gw_corr_lev_virt, homo,
TYPE(cp_para_env_type), POINTER :: para_env
TYPE(cp_fm_p_type), DIMENSION(:), POINTER :: fm_mat_W
TYPE(cp_fm_type), POINTER :: fm_mat_Q, mo_coeff
TYPE(dbcsr_t_type) :: t_3c_overl_int_gw_RI, t_3c_overl_int_gw_AO, t_3c_overl_int_AO_AO, &
t_3c_overl_int_AO_MO, mo_coeff_gw_t, t_3c_overl_nnP_ic, t_3c_overl_nnP_ic_reflected
TYPE(dbcsr_t_type) :: t_3c_overl_int_gw_RI, &
t_3c_overl_int_gw_AO, &
t_3c_overl_nnP_ic, &
t_3c_overl_nnP_ic_reflected
TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_s
TYPE(dbcsr_type), POINTER :: mat_W
TYPE(dbcsr_t_type), DIMENSION(:, :) :: t_3c_overl_int
Expand All @@ -169,7 +165,7 @@ SUBROUTINE allocate_matrices_gw_im_time(gw_corr_lev_occ, gw_corr_lev_virt, homo,
gw_corr_lev_virt_beta, homo_beta
TYPE(cp_fm_type), OPTIONAL, POINTER :: mo_coeff_beta
TYPE(dbcsr_t_type), OPTIONAL :: t_3c_overl_int_gw_RI_beta, t_3c_overl_int_gw_AO_beta, &
mo_coeff_gw_t_beta, t_3c_overl_nnP_ic_beta, t_3c_overl_nnP_ic_reflected_beta
t_3c_overl_nnP_ic_beta, t_3c_overl_nnP_ic_reflected_beta

CHARACTER(LEN=*), PARAMETER :: routineN = 'allocate_matrices_gw_im_time'

Expand All @@ -189,7 +185,6 @@ SUBROUTINE allocate_matrices_gw_im_time(gw_corr_lev_occ, gw_corr_lev_virt, homo,

CALL get_tensor_3c_overl_int_gw(t_3c_overl_int, &
t_3c_overl_int_gw_RI, t_3c_overl_int_gw_AO, &
t_3c_overl_int_AO_AO, t_3c_overl_int_AO_MO, mo_coeff_gw_t, &
mo_coeff, matrix_s, &
gw_corr_lev_occ, gw_corr_lev_virt, homo, nmo, &
para_env, &
Expand All @@ -199,11 +194,8 @@ SUBROUTINE allocate_matrices_gw_im_time(gw_corr_lev_occ, gw_corr_lev_virt, homo,

IF (my_open_shell) THEN

CALL dbcsr_t_destroy(t_3c_overl_int_AO_AO)
CALL dbcsr_t_destroy(t_3c_overl_int_AO_MO)
CALL get_tensor_3c_overl_int_gw(t_3c_overl_int, &
t_3c_overl_int_gw_RI_beta, t_3c_overl_int_gw_AO_beta, &
t_3c_overl_int_AO_AO, t_3c_overl_int_AO_MO, mo_coeff_gw_t_beta, &
mo_coeff_beta, matrix_s, &
gw_corr_lev_occ_beta, gw_corr_lev_virt_beta, homo_beta, nmo, &
para_env, &
Expand Down Expand Up @@ -701,41 +693,37 @@ END SUBROUTINE deallocate_matrices_gw
!> \param fm_mat_W ...
!> \param t_3c_overl_int_gw_RI ...
!> \param t_3c_overl_int_gw_AO ...
!> \param t_3c_overl_int_ao_ao ...
!> \param t_3c_overl_int_ao_mo ...
!> \param mo_coeff_gw_t ...
!> \param t_3c_overl_nnP_ic ...
!> \param t_3c_overl_nnP_ic_reflected ...
!> \param mat_W ...
!> \param ikp_local ...
!> \param cfm_mat_W_kp_tau ...
!> \param t_3c_overl_int_gw_RI_beta ...
!> \param t_3c_overl_int_gw_AO_beta ...
!> \param mo_coeff_gw_t_beta ...
!> \param t_3c_overl_nnP_ic_beta ...
!> \param t_3c_overl_nnP_ic_reflected_beta ...
! **************************************************************************************************
SUBROUTINE deallocate_matrices_gw_im_time(weights_cos_tf_w_to_t, weights_sin_tf_t_to_w, do_ic_model, do_kpoints_cubic_RPA, &
fm_mat_W, t_3c_overl_int_gw_RI, t_3c_overl_int_gw_AO, &
t_3c_overl_int_ao_ao, t_3c_overl_int_ao_mo, mo_coeff_gw_t, &
t_3c_overl_nnP_ic, t_3c_overl_nnP_ic_reflected, mat_W, &
ikp_local, cfm_mat_W_kp_tau, &
t_3c_overl_int_gw_RI_beta, t_3c_overl_int_gw_AO_beta, &
mo_coeff_gw_t_beta, &
t_3c_overl_nnP_ic_beta, t_3c_overl_nnP_ic_reflected_beta)

REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :), &
INTENT(INOUT) :: weights_cos_tf_w_to_t, &
weights_sin_tf_t_to_w
LOGICAL, INTENT(IN) :: do_ic_model, do_kpoints_cubic_RPA
TYPE(cp_fm_p_type), DIMENSION(:), POINTER :: fm_mat_W
TYPE(dbcsr_t_type) :: t_3c_overl_int_gw_RI, t_3c_overl_int_gw_AO, t_3c_overl_int_ao_ao, &
t_3c_overl_int_ao_mo, mo_coeff_gw_t, t_3c_overl_nnP_ic, t_3c_overl_nnP_ic_reflected
TYPE(dbcsr_t_type) :: t_3c_overl_int_gw_RI, &
t_3c_overl_int_gw_AO, &
t_3c_overl_nnP_ic, &
t_3c_overl_nnP_ic_reflected
TYPE(dbcsr_type), POINTER :: mat_W
INTEGER, ALLOCATABLE, DIMENSION(:), INTENT(IN) :: ikp_local
TYPE(cp_cfm_p_type), DIMENSION(:, :), POINTER :: cfm_mat_W_kp_tau
TYPE(dbcsr_t_type), OPTIONAL :: t_3c_overl_int_gw_RI_beta, t_3c_overl_int_gw_AO_beta, &
mo_coeff_gw_t_beta, t_3c_overl_nnP_ic_beta, t_3c_overl_nnP_ic_reflected_beta
t_3c_overl_nnP_ic_beta, t_3c_overl_nnP_ic_reflected_beta

CHARACTER(LEN=*), PARAMETER :: routineN = 'deallocate_matrices_gw_im_time'

Expand Down Expand Up @@ -776,12 +764,6 @@ SUBROUTINE deallocate_matrices_gw_im_time(weights_cos_tf_w_to_t, weights_sin_tf_

CALL dbcsr_t_destroy(t_3c_overl_int_gw_RI)
CALL dbcsr_t_destroy(t_3c_overl_int_gw_AO)

CALL dbcsr_t_destroy(t_3c_overl_int_ao_ao)
CALL dbcsr_t_destroy(mo_coeff_gw_t)
CALL dbcsr_t_destroy(t_3c_overl_int_ao_mo)
IF (PRESENT(mo_coeff_gw_t_beta)) CALL dbcsr_t_destroy(mo_coeff_gw_t_beta)

IF (PRESENT(t_3c_overl_int_gw_RI_beta)) CALL dbcsr_t_destroy(t_3c_overl_int_gw_RI_beta)
IF (PRESENT(t_3c_overl_int_gw_AO_beta)) CALL dbcsr_t_destroy(t_3c_overl_int_gw_AO_beta)
IF (do_ic_model) THEN
Expand Down Expand Up @@ -1214,9 +1196,6 @@ END SUBROUTINE compute_self_energy_gw
!> \param mat_SinvVSinv ...
!> \param t_3c_overl_int_gw_RI ...
!> \param t_3c_overl_int_gw_AO ...
!> \param t_3c_overl_int_AO_AO ...
!> \param t_3c_overl_int_AO_MO ...
!> \param mo_coeff_gw_t ...
!> \param matrix_berry_im_mo_mo ...
!> \param matrix_berry_re_mo_mo ...
!> \param mat_W ...
Expand All @@ -1242,7 +1221,6 @@ END SUBROUTINE compute_self_energy_gw
!> \param fm_mo_coeff_virt_beta ...
!> \param t_3c_overl_int_gw_RI_beta ...
!> \param t_3c_overl_int_gw_AO_beta ...
!> \param mo_coeff_gw_t_beta ...
! **************************************************************************************************
SUBROUTINE compute_QP_energies(vec_Sigma_c_gw, count_ev_sc_GW, gw_corr_lev_occ, &
gw_corr_lev_tot, gw_corr_lev_virt, homo, &
Expand All @@ -1257,17 +1235,14 @@ SUBROUTINE compute_QP_energies(vec_Sigma_c_gw, count_ev_sc_GW, gw_corr_lev_occ,
fm_mo_coeff_occ_scaled, fm_mo_coeff_virt_scaled, fm_mo_coeff_occ, &
fm_mo_coeff_virt, fm_scaled_dm_occ_tau, fm_scaled_dm_virt_tau, &
mo_coeff, fm_mat_W, para_env, para_env_RPA, mat_dm, mat_SinvVSinv, &
t_3c_overl_int_gw_RI, t_3c_overl_int_gw_AO, &
t_3c_overl_int_AO_AO, t_3c_overl_int_AO_MO, &
mo_coeff_gw_t, &
matrix_berry_im_mo_mo, &
t_3c_overl_int_gw_RI, t_3c_overl_int_gw_AO, matrix_berry_im_mo_mo, &
matrix_berry_re_mo_mo, mat_W, matrix_s, &
kpoints, mp2_env, qs_env, &
nkp_self_energy, do_kpoints_cubic_RPA, Eigenval_kp, Eigenval_scf_kp, &
vec_Sigma_c_gw_beta, gw_corr_lev_occ_beta, gw_corr_lev_virt_beta, homo_beta, &
e_fermi_beta, Eigenval_beta, Eigenval_last_beta, Eigenval_scf_beta, &
vec_Sigma_x_gw_beta, ic_corr_list_beta, fm_mo_coeff_occ_beta, fm_mo_coeff_virt_beta, &
t_3c_overl_int_gw_RI_beta, t_3c_overl_int_gw_AO_beta, mo_coeff_gw_t_beta)
t_3c_overl_int_gw_RI_beta, t_3c_overl_int_gw_AO_beta)
COMPLEX(KIND=dp), ALLOCATABLE, &
DIMENSION(:, :, :), INTENT(INOUT) :: vec_Sigma_c_gw
Expand Down Expand Up @@ -1301,9 +1276,7 @@ SUBROUTINE compute_QP_energies(vec_Sigma_c_gw, count_ev_sc_GW, gw_corr_lev_occ,
TYPE(cp_para_env_type), POINTER :: para_env, para_env_RPA
TYPE(dbcsr_p_type), INTENT(IN) :: mat_dm, mat_SinvVSinv
TYPE(dbcsr_t_type) :: t_3c_overl_int_gw_RI, &
t_3c_overl_int_gw_AO, &
t_3c_overl_int_AO_AO, &
t_3c_overl_int_AO_MO, mo_coeff_gw_t
t_3c_overl_int_gw_AO
TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_berry_im_mo_mo, &
matrix_berry_re_mo_mo
TYPE(dbcsr_type), POINTER :: mat_W
Expand All @@ -1330,8 +1303,7 @@ SUBROUTINE compute_QP_energies(vec_Sigma_c_gw, count_ev_sc_GW, gw_corr_lev_occ,
TYPE(cp_fm_type), OPTIONAL, POINTER :: fm_mo_coeff_occ_beta, &
fm_mo_coeff_virt_beta
TYPE(dbcsr_t_type), OPTIONAL :: t_3c_overl_int_gw_RI_beta, &
t_3c_overl_int_gw_AO_beta, &
mo_coeff_gw_t_beta
t_3c_overl_int_gw_AO_beta
CHARACTER(LEN=*), PARAMETER :: routineN = 'compute_QP_energies'
Expand Down Expand Up @@ -1369,8 +1341,6 @@ SUBROUTINE compute_QP_energies(vec_Sigma_c_gw, count_ev_sc_GW, gw_corr_lev_occ,
gw_corr_lev_tot, gw_corr_lev_occ, gw_corr_lev_virt, homo, &
count_ev_sc_GW, count_sc_GW0, &
t_3c_overl_int_gw_RI, t_3c_overl_int_gw_AO, &
t_3c_overl_int_AO_AO, t_3c_overl_int_AO_MO, &
mo_coeff_gw_t, &
mat_W, mat_SinvVSinv, mat_dm, &
weights_cos_tf_t_to_w, weights_sin_tf_t_to_w, vec_Sigma_c_gw, &
do_periodic, num_points_corr, delta_corr, qs_env, para_env, para_env_RPA, &
Expand All @@ -1387,9 +1357,7 @@ SUBROUTINE compute_QP_energies(vec_Sigma_c_gw, count_ev_sc_GW, gw_corr_lev_occ,
e_fermi_beta, fm_mat_W, &
gw_corr_lev_tot, gw_corr_lev_occ_beta, gw_corr_lev_virt_beta, homo_beta, &
count_ev_sc_GW, count_sc_GW0, &
t_3c_overl_int_gw_RI, t_3c_overl_int_gw_AO, &
t_3c_overl_int_AO_AO, t_3c_overl_int_AO_MO, &
mo_coeff_gw_t_beta, &
t_3c_overl_int_gw_RI_beta, t_3c_overl_int_gw_AO_beta, &
mat_W, mat_SinvVSinv, mat_dm, &
weights_cos_tf_t_to_w, weights_sin_tf_t_to_w, vec_Sigma_c_gw_beta, &
do_periodic, num_points_corr, delta_corr, qs_env, para_env, para_env_RPA, &
Expand Down Expand Up @@ -4532,9 +4500,6 @@ END SUBROUTINE apply_ic_corr
!> \param count_sc_GW0 ...
!> \param t_3c_overl_int_gw_RI ...
!> \param t_3c_overl_int_gw_AO ...
!> \param t_3c_overl_int_AO_AO ...
!> \param t_3c_overl_int_AO_MO ...
!> \param mo_coeff_gw_t ...
!> \param mat_W ...
!> \param mat_SinvVSinv ...
!> \param mat_dm ...
Expand Down Expand Up @@ -4567,8 +4532,6 @@ SUBROUTINE compute_self_energy_cubic_gw(num_integ_points, nmo, tau_tj, tj, &
gw_corr_lev_tot, gw_corr_lev_occ, gw_corr_lev_virt, homo, &
count_ev_sc_GW, count_sc_GW0, &
t_3c_overl_int_gw_RI, t_3c_overl_int_gw_AO, &
t_3c_overl_int_AO_AO, t_3c_overl_int_AO_MO, &
mo_coeff_gw_t, &
mat_W, mat_SinvVSinv, mat_dm, &
weights_cos_tf_t_to_w, weights_sin_tf_t_to_w, vec_Sigma_c_gw, &
do_periodic, num_points_corr, delta_corr, qs_env, para_env, para_env_RPA, &
Expand All @@ -4589,9 +4552,7 @@ SUBROUTINE compute_self_energy_cubic_gw(num_integ_points, nmo, tau_tj, tj, &
gw_corr_lev_virt, homo, &
count_ev_sc_GW, count_sc_GW0
TYPE(dbcsr_t_type) :: t_3c_overl_int_gw_RI, &
t_3c_overl_int_gw_AO, &
t_3c_overl_int_AO_AO, &
t_3c_overl_int_AO_MO, mo_coeff_gw_t
t_3c_overl_int_gw_AO
TYPE(dbcsr_type), POINTER :: mat_W
TYPE(dbcsr_p_type) :: mat_SinvVSinv, mat_dm
REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :), &
Expand Down Expand Up @@ -4622,8 +4583,8 @@ SUBROUTINE compute_self_energy_cubic_gw(num_integ_points, nmo, tau_tj, tj, &
COMPLEX(KIND=dp) :: im_unit
COMPLEX(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: delta_corr_omega
INTEGER :: gw_lev_end, gw_lev_start, handle, handle2, handle3, iblk_mo, iquad, jquad, &
mo_end, mo_start, n_level_gw, n_level_gw_ref, nblk_mo, unit_nr_prv
INTEGER :: gw_lev_end, gw_lev_start, handle, handle3, iblk_mo, iquad, jquad, mo_end, &
mo_start, n_level_gw, n_level_gw_ref, nblk_mo, unit_nr_prv
INTEGER, ALLOCATABLE, DIMENSION(:) :: mo_bsizes, mo_offsets
INTEGER, DIMENSION(2) :: mo_bounds
LOGICAL :: memory_info, my_do_beta
Expand Down Expand Up @@ -4706,18 +4667,6 @@ SUBROUTINE compute_self_energy_cubic_gw(num_integ_points, nmo, tau_tj, tj, &
! outside of the GW range of required MOs
DO iblk_mo = 2, nblk_mo - 1
mo_bounds = [mo_offsets(iblk_mo), mo_offsets(iblk_mo) + mo_bsizes(iblk_mo) - 1]
CALL timeset(routineN//"_ctr_MO", handle2)
CALL dbcsr_t_contract(dbcsr_scalar(1.0_dp), mo_coeff_gw_t, t_3c_overl_int_ao_ao, dbcsr_scalar(0.0_dp), &
t_3c_overl_int_ao_mo, contract_1=[1], notcontract_1=[2], &
contract_2=[3], notcontract_2=[1, 2], map_1=[3], map_2=[1, 2], &
bounds_2=mo_bounds, unit_nr=unit_nr_prv)
CALL timestop(handle2)
CALL dbcsr_t_copy(t_3c_overl_int_ao_mo, t_3c_overl_int_gw_RI)
CALL dbcsr_t_copy(t_3c_overl_int_ao_mo, t_3c_overl_int_gw_AO, order=[2, 1, 3], move_data=.TRUE.)
CALL compute_sigma_gw(t_3c_overl_int_gw_AO, t_3c_overl_int_gw_RI, &
mat_greens_fct_occ, mat_W, [1.0_dp, -1.0_dp], &
vec_Sigma_c_gw_neg_tau(:, jquad), mo_start, mo_bounds, para_env, unit_nr_prv, &
Expand Down

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