Low-scaling RPA/GW: Improve output; Low-scaling GW: Use RI by default…

… for exchange self-energy (#1073) * Output of low-scaling RPA/GW: Avoid printing parameters for ordinary N^4-scaling RPA/GW * adjust printing * GW: use by default RI for the exchange self-energy * prettify * checking with non-optional flag * checking with non-optional flag * explicit type conversion Co-authored-by: Jan Wilhelm <di76mir@login04.sng.lrz.de>
cp2k · Sep 1, 2020 · 3a793de · 3a793de
1 parent 130378d
commit 3a793de
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Showing 25 changed files with 95 additions and 59 deletions.
diff --git a/src/input_cp2k_mp2.F b/src/input_cp2k_mp2.F
@@ -699,7 +699,7 @@ SUBROUTINE create_ri_g0w0(section)
                           "This is only recommended in case exact exchange is very costly, e.g. when "// &
                           "using diffuse basis functions (seems not to work for periodic systems).", &
                           usage="RI_SIGMA_X", &
-                          default_l_val=.FALSE., &
+                          default_l_val=.TRUE., &
                           lone_keyword_l_val=.TRUE.)
       CALL section_add_keyword(section, keyword)
       CALL keyword_release(keyword)

diff --git a/src/mp2.F b/src/mp2.F
@@ -296,9 +296,11 @@ SUBROUTINE mp2_main(qs_env, calc_forces)
             WRITE (unit_nr, '(T3,A,T76,I5)') 'Requested number of processes per group:', mp2_env%mp2_num_proc
          mp2_env%mp2_num_proc = para_env%num_pe
       ENDIF
-      IF (unit_nr > 0) WRITE (unit_nr, '(T3,A,T76,I5)') 'Used number of processes per group:', mp2_env%mp2_num_proc
-      IF (unit_nr > 0) WRITE (unit_nr, '(T3,A,T68,F9.2,A4)') 'Maximum allowed memory usage per MPI process:', &
-         mp2_env%mp2_memory, ' MiB'
+      IF (.NOT. mp2_env%do_im_time) THEN
+         IF (unit_nr > 0) WRITE (unit_nr, '(T3,A,T76,I5)') 'Used number of processes per group:', mp2_env%mp2_num_proc
+         IF (unit_nr > 0) WRITE (unit_nr, '(T3,A,T68,F9.2,A4)') 'Maximum allowed memory usage per MPI process:', &
+            mp2_env%mp2_memory, ' MiB'
+      END IF
 
       IF ((mp2_env%method .NE. mp2_method_gpw) .AND. &
           (mp2_env%method .NE. ri_mp2_method_gpw) .AND. &

diff --git a/src/mp2_gpw.F b/src/mp2_gpw.F
@@ -252,33 +252,6 @@ SUBROUTINE mp2_gpw_main(qs_env, mp2_env, Emp2, Emp2_Cou, Emp2_EX, Emp2_S, Emp2_T
          local_unit_nr = default_output_unit
       ENDIF
 
-      IF (unit_nr > 0) THEN
-         WRITE (UNIT=unit_nr, FMT="(T3,A,T71,F10.1)") &
-            "GPW_INFO| Density cutoff [a.u.]:", mp2_env%mp2_gpw%cutoff*0.5_dp
-         WRITE (UNIT=unit_nr, FMT="(T3,A,T71,F10.1)") &
-            "GPW_INFO| Relative density cutoff [a.u.]:", mp2_env%mp2_gpw%relative_cutoff*0.5_dp
-         CALL m_flush(unit_nr)
-      ENDIF
-
-      ! a logger
-      NULLIFY (logger_sub)
-      CALL cp_logger_create(logger_sub, para_env=para_env_sub, &
-                            default_global_unit_nr=local_unit_nr, close_global_unit_on_dealloc=.FALSE.)
-      CALL cp_logger_set(logger_sub, local_filename="MP2_localLog")
-      ! set to a custom print level (we could also have a different print level for para_env%source)
-      logger_sub%iter_info%print_level = mp2_env%mp2_gpw%print_level
-      CALL cp_add_default_logger(logger_sub)
-
-      ! a blacs_env (ignore the globenv stored defaults for now)
-      blacs_grid_layout = BLACS_GRID_SQUARE
-      blacs_repeatable = .TRUE.
-      NULLIFY (blacs_env_sub)
-      CALL cp_blacs_env_create(blacs_env_sub, para_env_sub, &
-                               blacs_grid_layout, &
-                               blacs_repeatable)
-
-      blacs_env_sub_mat_munu => blacs_env_sub
-
       ! get stuff
       CALL get_qs_env(qs_env, &
                       ks_env=ks_env, &
@@ -334,6 +307,33 @@ SUBROUTINE mp2_gpw_main(qs_env, mp2_env, Emp2, Emp2_Cou, Emp2_EX, Emp2_S, Emp2_T
       END IF
       eri_method = mp2_env%eri_method
 
+      IF (unit_nr > 0 .AND. mp2_env%eri_method == do_eri_gpw) THEN
+         WRITE (UNIT=unit_nr, FMT="(T3,A,T71,F10.1)") &
+            "GPW_INFO| Density cutoff [a.u.]:", mp2_env%mp2_gpw%cutoff*0.5_dp
+         WRITE (UNIT=unit_nr, FMT="(T3,A,T71,F10.1)") &
+            "GPW_INFO| Relative density cutoff [a.u.]:", mp2_env%mp2_gpw%relative_cutoff*0.5_dp
+         CALL m_flush(unit_nr)
+      ENDIF
+
+      ! a logger
+      NULLIFY (logger_sub)
+      CALL cp_logger_create(logger_sub, para_env=para_env_sub, &
+                            default_global_unit_nr=local_unit_nr, close_global_unit_on_dealloc=.FALSE.)
+      CALL cp_logger_set(logger_sub, local_filename="MP2_localLog")
+      ! set to a custom print level (we could also have a different print level for para_env%source)
+      logger_sub%iter_info%print_level = mp2_env%mp2_gpw%print_level
+      CALL cp_add_default_logger(logger_sub)
+
+      ! a blacs_env (ignore the globenv stored defaults for now)
+      blacs_grid_layout = BLACS_GRID_SQUARE
+      blacs_repeatable = .TRUE.
+      NULLIFY (blacs_env_sub)
+      CALL cp_blacs_env_create(blacs_env_sub, para_env_sub, &
+                               blacs_grid_layout, &
+                               blacs_repeatable)
+
+      blacs_env_sub_mat_munu => blacs_env_sub
+
       matrix_s(1:1) => matrix_s_kp(1:1, 1)
 
       CALL get_eps_old(dft_control, eps_pgf_orb_old, eps_rho_rspace_old, eps_gvg_rspace_old)

diff --git a/src/mp2_grids.F b/src/mp2_grids.F
@@ -178,9 +178,11 @@ SUBROUTINE get_minimax_grid(para_env, unit_nr, homo, Eigenval, num_integ_points,
          DEALLOCATE (x_tw)
 
          IF (unit_nr > 0 .AND. do_print) THEN
+            WRITE (UNIT=unit_nr, FMT="(T3,A,T75,i6)") &
+               "MINIMAX_INFO| Number of integration points:", num_integ_points
             WRITE (UNIT=unit_nr, FMT="(T3,A,T66,F15.4)") &
-               "INTEG_INFO| Range for the minimax approximation:", E_Range
-            WRITE (UNIT=unit_nr, FMT="(T3,A,T54,A,T72,A)") "INTEG_INFO| Minimax parameters:", "Weights", "Abscissas"
+               "MINIMAX_INFO| Range for the minimax approximation:", E_Range
+            WRITE (UNIT=unit_nr, FMT="(T3,A,T54,A,T72,A)") "MINIMAX_INFO| Minimax parameters:", "Weights", "Abscissas"
             DO jquad = 1, num_integ_points
                WRITE (UNIT=unit_nr, FMT="(T41,F20.10,F20.10)") wj(jquad), tj(jquad)
             END DO
@@ -228,12 +230,12 @@ SUBROUTINE get_minimax_grid(para_env, unit_nr, homo, Eigenval, num_integ_points,
 
          IF (unit_nr > 0 .AND. do_print) THEN
             WRITE (UNIT=unit_nr, FMT="(T3,A,T66,F15.4)") &
-               "INTEG_INFO| Range for the minimax approximation:", E_Range
+               "MINIMAX_INFO| Range for the minimax approximation:", E_Range
             ! For testing the gap
             WRITE (UNIT=unit_nr, FMT="(T3,A,T66,F15.4)") &
-               "INTEG_INFO| Gap:", Emin
+               "MINIMAX_INFO| Gap:", Emin
             WRITE (UNIT=unit_nr, FMT="(T3,A,T54,A,T72,A)") &
-               "INTEG_INFO| Minimax parameters of the time grid:", "Weights", "Abscissas"
+               "MINIMAX_INFO| Minimax parameters of the time grid:", "Weights", "Abscissas"
             DO jquad = 1, num_integ_points
                WRITE (UNIT=unit_nr, FMT="(T41,F20.10,F20.10)") tau_wj(jquad), tau_tj(jquad)
             END DO
@@ -269,7 +271,7 @@ SUBROUTINE get_minimax_grid(para_env, unit_nr, homo, Eigenval, num_integ_points,
 
                IF (unit_nr > 0) THEN
                   WRITE (UNIT=unit_nr, FMT="(T3,A,T66,ES15.2)") &
-                     "INTEG_INFO| Maximum deviation of the imag. time fit:", max_error_min
+                     "MINIMAX_INFO| Maximum deviation of the imag. time fit:", max_error_min
                END IF
             END IF
 

diff --git a/src/mp2_integrals.F b/src/mp2_integrals.F
@@ -458,16 +458,16 @@ SUBROUTINE mp2_ri_gpw_compute_in(BIb_C, BIb_C_gw, BIb_C_bse_ij, BIb_C_bse_ab, gd
                WRITE (unit_nr, FMT="(T3,A,T72,A)") &
                   "RI_INFO| RI metric: ", "TRUNCATED"
                rc_ang = cp_unit_from_cp2k(ri_metric%cutoff_radius, "angstrom")
-               WRITE (unit_nr, '(T3,A,T61,F20.10)') &
+               WRITE (unit_nr, '(T3,A,T61,F20.2)') &
                   "RI_INFO| Cutoff Radius [angstrom]:     ", rc_ang
             END SELECT
          END ASSOCIATE
       ENDIF
 
-      IF (unit_nr > 0) WRITE (UNIT=unit_nr, FMT="(T3,A,T75,i6)") &
-         "RI_INFO| Cholesky decomposition group size:", para_env_L%num_pe
-      IF (unit_nr > 0) WRITE (UNIT=unit_nr, FMT="(T3,A,T75,i6)") &
-         "RI_INFO| Number of groups for auxiliary basis functions", ngroup
+      IF (unit_nr > 0 .AND. .NOT. do_im_time) THEN
+         WRITE (UNIT=unit_nr, FMT="(T3,A,T75,i6)") "RI_INFO| Cholesky decomposition group size:", para_env_L%num_pe
+         WRITE (UNIT=unit_nr, FMT="(T3,A,T75,i6)") "RI_INFO| Number of groups for auxiliary basis functions", ngroup
+      END IF
       IF (calc_PQ_cond_num .OR. do_svd) THEN
          IF (unit_nr > 0) WRITE (UNIT=unit_nr, FMT="(T3,A,T67,ES14.5)") &
             "RI_INFO| Condition number of the (P|Q):", cond_num
@@ -504,9 +504,10 @@ SUBROUTINE mp2_ri_gpw_compute_in(BIb_C, BIb_C_gw, BIb_C_bse_ij, BIb_C_bse_ab, gd
 
       IF (unit_nr > 0) THEN
          WRITE (UNIT=unit_nr, FMT="(T3,A,T75,i6)") &
-            "RI_INFO| Occupied  basis set size:", homo, &
-            "RI_INFO| Virtual   basis set size:", virtual, &
-            "RI_INFO| Auxiliary basis set size:", dimen_RI
+            "RI_INFO| Number of auxiliary basis functions:", dimen_RI, &
+            "GENERAL_INFO| Number of basis functions:", homo + virtual, &
+            "GENERAL_INFO| Number of occupied orbitals:", homo, &
+            "GENERAL_INFO| Number of virtual orbitals:", virtual
          IF (do_svd) THEN
             WRITE (UNIT=unit_nr, FMT="(T3,A,T75,i6)") &
                "RI_INFO| Reduced auxiliary basis set size:", dimen_RI_red
@@ -516,13 +517,15 @@ SUBROUTINE mp2_ri_gpw_compute_in(BIb_C, BIb_C_gw, BIb_C_bse_ij, BIb_C_bse_ab, gd
          IF (do_alpha_beta) mem_for_iaK = mem_for_iaK + &
                                           dimen_RI*REAL(homo_beta, KIND=dp)*(nmo - homo_beta)*8.0_dp/(1024_dp**2)
 
-         WRITE (unit_nr, '(T3,A,T66,F11.2,A4)') 'RI_INFO| Total memory for (ia|K) integrals:', &
-            mem_for_iaK, ' MiB'
-         IF (my_do_gw .AND. .NOT. do_im_time) THEN
-            mem_for_iaK = dimen_RI*REAL(nmo, KIND=dp)*gw_corr_lev_total*8.0_dp/(1024_dp**2)
-
-            WRITE (unit_nr, '(T3,A,T66,F11.2,A4)') 'RI_INFO| Total memory for G0W0-(nm|K) integrals:', &
+         IF (.NOT. do_im_time) THEN
+            WRITE (unit_nr, '(T3,A,T66,F11.2,A4)') 'RI_INFO| Total memory for (ia|K) integrals:', &
                mem_for_iaK, ' MiB'
+            IF (my_do_gw .AND. .NOT. do_im_time) THEN
+               mem_for_iaK = dimen_RI*REAL(nmo, KIND=dp)*gw_corr_lev_total*8.0_dp/(1024_dp**2)
+
+               WRITE (unit_nr, '(T3,A,T66,F11.2,A4)') 'RI_INFO| Total memory for G0W0-(nm|K) integrals:', &
+                  mem_for_iaK, ' MiB'
+            END IF
          END IF
          CALL m_flush(unit_nr)
       ENDIF

diff --git a/src/rpa_main.F b/src/rpa_main.F
@@ -302,7 +302,7 @@ SUBROUTINE rpa_ri_compute_en(qs_env, Erpa, mp2_env, BIb_C, BIb_C_gw, BIb_C_bse_i
             IF (.NOT. ANY(num_integ_points == (/26, 28, 30, 32, 34/))) THEN
                IF (unit_nr > 0) &
                   CALL cp_warn(__LOCATION__, &
-                               "Please use NUM_INTEG_POINTS 26, 28, 30, 32, or 34 for low-scaling GW to "// &
+                               "Please use NUM_INTEG_POINTS 30 for low-scaling GW to "// &
                                "achieve good accuracy.")
             END IF
             IF (num_integ_points > 34) THEN
@@ -424,7 +424,7 @@ SUBROUTINE rpa_ri_compute_en(qs_env, Erpa, mp2_env, BIb_C, BIb_C_gw, BIb_C_bse_i
 
       END IF
 
-      IF (unit_nr > 0) THEN
+      IF (unit_nr > 0 .AND. .NOT. do_im_time) THEN
          IF (do_ri_sos_laplace_mp2) THEN
             WRITE (UNIT=unit_nr, FMT="(T3,A,T75,i6)") &
                "RI_INFO| Group size for laplace numerical integration:", integ_group_size*para_env_sub%num_pe
@@ -975,7 +975,7 @@ SUBROUTINE create_integ_mat(BIb_C_2D, para_env, para_env_sub, color_sub, ngroup,
          END IF
          CALL cp_blacs_env_create(blacs_env=blacs_env, para_env=para_env_RPA, grid_2d=grid_2d)
 
-         IF (unit_nr > 0) THEN
+         IF (unit_nr > 0 .AND. .NOT. my_do_im_time) THEN
             WRITE (UNIT=unit_nr, FMT="(T3,A,T75,i6)") &
                "MATRIX_INFO| Number row processes:", grid_2D(1)
             WRITE (UNIT=unit_nr, FMT="(T3,A,T75,i6)") &
@@ -998,7 +998,7 @@ SUBROUTINE create_integ_mat(BIb_C_2D, para_env, para_env_sub, color_sub, ngroup,
             ncol_block_mat = MAX(ncol_block_mat, 1)
          END IF
 
-         IF (unit_nr > 0) THEN
+         IF (unit_nr > 0 .AND. .NOT. my_do_im_time) THEN
             WRITE (UNIT=unit_nr, FMT="(T3,A,T75,i6)") &
                "MATRIX_INFO| Row block size:", nrow_block_mat
             WRITE (UNIT=unit_nr, FMT="(T3,A,T75,i6)") &
@@ -1452,7 +1452,7 @@ SUBROUTINE rpa_num_int(qs_env, Erpa, mp2_env, para_env, para_env_RPA, para_env_s
                             fm_mo_coeff_virt_scaled, mat_dm, mat_L, mat_M_P_munu_occ, mat_M_P_munu_virt, mat_P_global_copy, &
                             mat_SinvVSinv, mat_P_omega, mat_P_omega_kp, &
                             mat_work, &
-                            mat_P_omega_beta)
+                            mat_P_omega_beta, unit_nr)
 
          IF (my_do_gw) THEN
 

diff --git a/src/rpa_util.F b/src/rpa_util.F
@@ -52,7 +52,8 @@ MODULE rpa_util
                                               dbcsr_t_type
    USE input_constants,                 ONLY: wfc_mm_style_gemm,&
                                               wfc_mm_style_syrk
-   USE kinds,                           ONLY: dp
+   USE kinds,                           ONLY: dp,&
+                                              int_8
    USE kpoint_types,                    ONLY: get_kpoint_info,&
                                               kpoint_type
    USE machine,                         ONLY: m_walltime
@@ -63,6 +64,7 @@ MODULE rpa_util
    USE mp2_types,                       ONLY: integ_mat_buffer_type
    USE qs_environment_types,            ONLY: get_qs_env,&
                                               qs_environment_type
+   USE qs_tensors,                      ONLY: get_tensor_occupancy
    USE rpa_communication,               ONLY: fm_redistribute
    USE rpa_gw_kpoints,                  ONLY: compute_wkp_W
 #include "./base/base_uses.f90"
@@ -127,6 +129,7 @@ MODULE rpa_util
 !> \param mat_P_omega_kp ...
 !> \param mat_work ...
 !> \param mat_P_omega_beta ...
+!> \param unit_nr ...
 ! **************************************************************************************************
    SUBROUTINE alloc_im_time(qs_env, para_env, dimen_RI, dimen_RI_red, num_integ_points, &
                             fm_mat_Q, fm_mo_coeff_occ, fm_mo_coeff_virt, &
@@ -144,7 +147,7 @@ SUBROUTINE alloc_im_time(qs_env, para_env, dimen_RI, dimen_RI_red, num_integ_poi
                             fm_mo_coeff_virt_scaled, mat_dm, mat_L, mat_M_P_munu_occ, mat_M_P_munu_virt, mat_P_global_copy, &
                             mat_SinvVSinv, mat_P_omega, mat_P_omega_kp, &
                             mat_work, &
-                            mat_P_omega_beta)
+                            mat_P_omega_beta, unit_nr)
 
       TYPE(qs_environment_type), POINTER                 :: qs_env
       TYPE(cp_para_env_type), POINTER                    :: para_env
@@ -183,12 +186,15 @@ SUBROUTINE alloc_im_time(qs_env, para_env, dimen_RI, dimen_RI_red, num_integ_poi
       TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER       :: mat_P_omega, mat_P_omega_kp
       TYPE(dbcsr_type), POINTER                          :: mat_work
       TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER       :: mat_P_omega_beta
+      INTEGER, INTENT(IN)                                :: unit_nr
 
       CHARACTER(LEN=*), PARAMETER                        :: routineN = 'alloc_im_time'
 
       INTEGER                                            :: cell_grid_dm(3), first_ikp_local, &
                                                             handle, i_dim, periodic(3)
+      INTEGER(int_8)                                     :: nze_O
       INTEGER, DIMENSION(:), POINTER                     :: row_blk_size
+      REAL(KIND=dp)                                      :: occ_O
       TYPE(cell_type), POINTER                           :: cell
       TYPE(cp_fm_struct_type), POINTER                   :: fm_struct, fm_struct_sub_kp
 
@@ -217,6 +223,11 @@ SUBROUTINE alloc_im_time(qs_env, para_env, dimen_RI, dimen_RI_red, num_integ_poi
          ALLOCATE (cell_to_index_3c(0:0, 0:0, 0:0))
          cell_to_index_3c(0, 0, 0) = 1
          num_cells_dm = 1
+         CALL get_tensor_occupancy(t_3c_O(1, 1), nze_O, occ_O)
+         IF (unit_nr > 0) WRITE (unit_nr, '(T3,A,T71,F7.1,1X,A2)') &
+            'MEMORY_INFO| Memory of 3c integrals:', 8.0_dp*REAL(nze_O, dp)/1.0E9_dp, 'GB'
+         IF (unit_nr > 0) WRITE (unit_nr, '(T3,A,T73,1X,F6.3,A1)') &
+            'MEMORY_INFO| Occupancy of 3c integrals:', occ_O*100.0_dp, '%'
       END IF
 
       IF (do_kpoints_cubic_RPA .OR. do_kpoints_from_Gamma) THEN

diff --git a/tests/QS/regtest-gw-cubic/G0W0_H2O_PBE0.inp b/tests/QS/regtest-gw-cubic/G0W0_H2O_PBE0.inp
@@ -66,6 +66,7 @@
             CORR_MOS_VIRT         10
             CROSSING_SEARCH       Z_SHOT
             ANALYTIC_CONTINUATION TWO_POLE
+            RI_SIGMA_X            FALSE
           &END GW
         &END RI_RPA
         MEMORY  200.

diff --git a/tests/QS/regtest-gw-cubic/G0W0_H2O_PBE0_30_pts.inp b/tests/QS/regtest-gw-cubic/G0W0_H2O_PBE0_30_pts.inp
@@ -55,6 +55,7 @@
           &GW
             CORR_MOS_OCC          10
             CORR_MOS_VIRT         10
+            RI_SIGMA_X            FALSE
           &END GW
         &END RI_RPA
       &END

diff --git a/tests/QS/regtest-gw-cubic/G0W0_H2O_PBE_GAPW.inp b/tests/QS/regtest-gw-cubic/G0W0_H2O_PBE_GAPW.inp
@@ -58,6 +58,7 @@
           &GW
             CORR_MOS_OCC          10
             CORR_MOS_VIRT         10
+            RI_SIGMA_X            FALSE
           &END GW
         &END RI_RPA
       &END

diff --git a/tests/QS/regtest-gw-cubic/G0W0_H2O_PBE_periodic.inp b/tests/QS/regtest-gw-cubic/G0W0_H2O_PBE_periodic.inp
@@ -59,6 +59,7 @@
             CORR_MOS_VIRT         4
             ANALYTIC_CONTINUATION TWO_POLE
             CROSSING_SEARCH       Z_SHOT
+            RI_SIGMA_X            FALSE
             PERIODIC
             &PERIODIC
               # That value should be chosen much larger !

diff --git a/tests/QS/regtest-gw-cubic/G0W0_OH_PBE.inp b/tests/QS/regtest-gw-cubic/G0W0_OH_PBE.inp
@@ -64,6 +64,7 @@
             CROSSING_SEARCH       Z_SHOT
             FERMI_LEVEL_OFFSET    2.0E-2
             EV_GW_ITER            1
+            RI_SIGMA_X            FALSE
           &END GW
         &END RI_RPA
         MEMORY  200.

diff --git a/tests/QS/regtest-gw-cubic/G0W0_OH_PBE_svd.inp b/tests/QS/regtest-gw-cubic/G0W0_OH_PBE_svd.inp
@@ -67,6 +67,7 @@
             CROSSING_SEARCH       Z_SHOT
             FERMI_LEVEL_OFFSET    2.0E-2
             EV_GW_ITER            1
+            RI_SIGMA_X            FALSE
           &END GW
         &END RI_RPA
         MEMORY  200.

diff --git a/tests/QS/regtest-gw-cubic/evGW_H2O_PBE_default_values.inp b/tests/QS/regtest-gw-cubic/evGW_H2O_PBE_default_values.inp
@@ -53,6 +53,7 @@
             EV_GW_ITER            2
             CORR_MOS_OCC          1
             CORR_MOS_VIRT         1
+            RI_SIGMA_X            FALSE
           &END GW
         &END RI_RPA
         &LOW_SCALING

diff --git a/tests/QS/regtest-gw-cubic/scGW0_H2O_PBE_default_values.inp b/tests/QS/regtest-gw-cubic/scGW0_H2O_PBE_default_values.inp
@@ -53,6 +53,7 @@
             SC_GW0_ITER           2
             CORR_MOS_OCC          1
             CORR_MOS_VIRT         1
+            RI_SIGMA_X            FALSE
           &END GW
         &END RI_RPA
         &LOW_SCALING

diff --git a/tests/QS/regtest-gw-cubic/scGW0_and_evGW_H2O_PBE0_trunc_minimax.inp b/tests/QS/regtest-gw-cubic/scGW0_and_evGW_H2O_PBE0_trunc_minimax.inp
@@ -67,6 +67,7 @@
             CORR_MOS_VIRT         1
             CROSSING_SEARCH       BISECTION
             ANALYTIC_CONTINUATION PADE
+            RI_SIGMA_X            FALSE
             UPDATE_XC_ENERGY
           &END GW
         &END RI_RPA

diff --git a/tests/QS/regtest-gw/G0W0_H2O_PBE0.inp b/tests/QS/regtest-gw/G0W0_H2O_PBE0.inp
@@ -72,6 +72,7 @@
             FERMI_LEVEL_OFFSET    2.0E-2
             EV_GW_ITER            1
             UPDATE_XC_ENERGY
+            RI_SIGMA_X FALSE
           &END GW 
         &END RI_RPA
         MEMORY  200.

diff --git a/tests/QS/regtest-gw/G0W0_H2O_PBE0_ADMM.inp b/tests/QS/regtest-gw/G0W0_H2O_PBE0_ADMM.inp
@@ -73,6 +73,7 @@
             FERMI_LEVEL_OFFSET    2.0E-2
             EV_GW_ITER            1
             UPDATE_XC_ENERGY
+            RI_SIGMA_X FALSE
           &END GW 
         &END RI_RPA
         MEMORY  200.

diff --git a/tests/QS/regtest-gw/G0W0_H2O_PBE_pade.inp b/tests/QS/regtest-gw/G0W0_H2O_PBE_pade.inp
@@ -64,6 +64,7 @@
             CROSSING_SEARCH       NEWTON 
             FERMI_LEVEL_OFFSET    2.0E-2
             EV_GW_ITER            1
+            RI_SIGMA_X            FALSE
           &END GW 
         &END RI_RPA
         MEMORY  200.