WFC: Coulomb metric as default for RI_METRIC without IM_TIME, Cleanup

src/input_cp2k_mp2.F

@@ -182,7 +182,7 @@ SUBROUTINE create_mp2_section(section)
          usage="RI_METRIC COULOMB", &
          enum_c_vals=s2a("DEFAULT", "COULOMB", "OVERLAP", "LONGRANGE"), &
          enum_i_vals=(/ri_default, do_potential_coulomb, do_potential_id, do_potential_long/), &
-         enum_desc=s2a("Use overlap metric for cubic scaling methods and interaction potential for higher scaling methods.", &
+         enum_desc=s2a("Use overlap metric for cubic scaling methods and Coulomb metric for higher scaling methods.", &
                        "Use Coulomb metric.", &
                        "Use overlap metric, recommended in combination with imaginary time for O(N^3) RPA.", &
                        "Use longrange metric. Not recommended with DO_SVD .TRUE."), &

src/mp2_gpw.F

@@ -72,6 +72,7 @@ MODULE mp2_gpw
                                               release_group_dist
    USE input_constants,                 ONLY: do_eri_gpw,&
                                               do_eri_os,&
+                                              do_eri_mme,&
                                               do_potential_coulomb,&
                                               do_potential_id,&
                                               do_potential_long,&
@@ -193,11 +194,11 @@ SUBROUTINE mp2_gpw_main(qs_env, mp2_env, Emp2, Emp2_Cou, Emp2_EX, Emp2_S, Emp2_T
          dimen_RI, dimen_RI_red, group_size_3c, group_size_P, gw_corr_lev_occ, &
          gw_corr_lev_occ_beta, gw_corr_lev_virt, gw_corr_lev_virt_beta, handle, homo, homo_beta, &
          i, i_multigrid, local_unit_nr, my_group_L_end, my_group_L_size, my_group_L_start, &
-         n_multigrid, nelectron, nelectron_beta, nmo, nspins, ri_metric
+         n_multigrid, nelectron, nelectron_beta, nmo, nspins, ri_metric, eri_method
       INTEGER, ALLOCATABLE, DIMENSION(:)                 :: ends_array_mc_t, starts_array_mc_t
       LOGICAL :: blacs_repeatable, do_bse, do_dbcsr_t, do_im_time, do_kpoints_cubic_RPA, do_mao, &
          my_do_gw, my_do_ri_mp2, my_do_ri_rpa, my_do_ri_sos_laplace_mp2, &
-         skip_load_balance_distributed
+         skip_load_balance_distributed, do_gpw
       REAL(KIND=dp) :: cutoff_old, Emp2_AB, Emp2_BB, Emp2_Cou_BB, Emp2_d2_AB, Emp2_d_AB, &
          Emp2_EX_BB, eps_gvg_rspace_old, eps_pgf_orb_old, eps_rho_rspace_old, progression_factor, &
          relative_cutoff_old
@@ -338,6 +339,8 @@ SUBROUTINE mp2_gpw_main(qs_env, mp2_env, Emp2, Emp2_Cou, Emp2_EX, Emp2_S, Emp2_T
 
       blacs_env_sub_mat_munu => blacs_env_sub
 
+      eri_method = qs_env%mp2_env%eri_method
+
       IF (do_im_time) THEN
 
          group_size_3c = mp2_env%ri_rpa_im_time%group_size_3c
@@ -374,7 +377,7 @@ SUBROUTINE mp2_gpw_main(qs_env, mp2_env, Emp2, Emp2_Cou, Emp2_EX, Emp2_S, Emp2_T
                                   blacs_grid_layout, &
                                   blacs_repeatable)
 
-         IF (qs_env%mp2_env%eri_method == do_eri_gpw) THEN
+         IF (eri_method == do_eri_gpw) THEN
             blacs_env_sub_mat_munu => blacs_env_sub
          ELSE
             blacs_env_sub_mat_munu => blacs_env_sub_im_time_3c
@@ -387,8 +390,7 @@ SUBROUTINE mp2_gpw_main(qs_env, mp2_env, Emp2, Emp2_Cou, Emp2_EX, Emp2_S, Emp2_T
       END IF
 
       IF (mp2_env%ri_metric == ri_default) THEN
-         mp2_env%ri_metric = mp2_env%potential_parameter%potential_type
-         mp2_env%omega = mp2_env%potential_parameter%omega
+         mp2_env%ri_metric = do_potential_coulomb
       END IF
 
       ! get stuff
@@ -425,6 +427,12 @@ SUBROUTINE mp2_gpw_main(qs_env, mp2_env, Emp2, Emp2_Cou, Emp2_EX, Emp2_S, Emp2_T
       ! which RI metric we want to have
       ri_metric = mp2_env%ri_metric
 
+      ! whether we need gpw integrals (plus pw stuff)
+      do_gpw = (eri_method == do_eri_gpw) .OR. &
+               ((mp2_env%potential_parameter%potential_type == do_potential_long .OR. ri_metric == do_potential_long) &
+                .AND. eri_method == do_eri_os) &
+               .OR. (ri_metric == do_potential_id .AND. eri_method == do_eri_mme)
+
       ! check if we want to do ri-g0w0 on top of ri-rpa
       my_do_gw = mp2_env%ri_rpa%do_ri_g0w0
       gw_corr_lev_occ = mp2_env%ri_g0w0%corr_mos_occ
@@ -462,8 +470,7 @@ SUBROUTINE mp2_gpw_main(qs_env, mp2_env, Emp2, Emp2_Cou, Emp2_EX, Emp2_S, Emp2_T
 
       END IF
 
-      IF (qs_env%mp2_env%eri_method == do_eri_gpw .OR. (qs_env%mp2_env%potential_parameter%potential_type == do_potential_long &
-          .AND. qs_env%mp2_env%eri_method == do_eri_os)) THEN
+      IF (do_gpw) THEN
 
          ! hack hack hack XXXXXXXXXXXXXXX rebuilds the pw_en with the new cutoffs
          progression_factor = dft_control%qs_control%progression_factor
@@ -599,8 +606,7 @@ SUBROUTINE mp2_gpw_main(qs_env, mp2_env, Emp2, Emp2_Cou, Emp2_EX, Emp2_S, Emp2_T
          END IF
       END IF
 
-      IF (qs_env%mp2_env%eri_method == do_eri_gpw .OR. (qs_env%mp2_env%potential_parameter%potential_type == do_potential_long &
-          .AND. qs_env%mp2_env%eri_method == do_eri_os)) THEN
+      IF (do_gpw) THEN
 
          ! and now free the whole lot
          CALL pw_pool_give_back_pw(auxbas_pw_pool, rho_r%pw)
@@ -616,9 +622,7 @@ SUBROUTINE mp2_gpw_main(qs_env, mp2_env, Emp2, Emp2_Cou, Emp2_EX, Emp2_S, Emp2_T
       ! moved down
       ! CALL deallocate_task_list(task_list_sub)
       ! CALL pw_env_release(pw_env_sub)
-      IF ((qs_env%mp2_env%eri_method == do_eri_gpw .OR. (qs_env%mp2_env%eri_method == do_eri_os .AND. &
-           qs_env%mp2_env%potential_parameter%potential_type == do_potential_long)) .AND. &
-           (my_do_ri_rpa .OR. my_do_ri_sos_laplace_mp2)) THEN
+      IF (do_gpw .AND. (my_do_ri_rpa .OR. my_do_ri_sos_laplace_mp2)) THEN
          CALL deallocate_task_list(task_list_sub)
          CALL pw_env_release(pw_env_sub)
       END IF
@@ -695,7 +699,7 @@ SUBROUTINE mp2_gpw_main(qs_env, mp2_env, Emp2, Emp2_Cou, Emp2_EX, Emp2_S, Emp2_T
 
          IF (do_im_time) THEN
 
-            IF (qs_env%mp2_env%eri_method == do_eri_gpw) THEN
+            IF (eri_method == do_eri_gpw) THEN
                para_env_sub_RPA => para_env_sub
                blacs_env_sub_RPA => blacs_env_sub
             ELSE
@@ -842,7 +846,7 @@ SUBROUTINE mp2_gpw_main(qs_env, mp2_env, Emp2, Emp2_Cou, Emp2_EX, Emp2_S, Emp2_T
             IF (calc_forces) THEN
                ! since we have to compute again integrals reinitialize the stuff we need
                ! get some of the grids ready
-               IF (qs_env%mp2_env%eri_method == do_eri_gpw) THEN
+               IF (do_gpw) THEN
                   NULLIFY (rho_r%pw, rho_g%pw, pot_g%pw)
                   CALL pw_pool_create_pw(auxbas_pw_pool, rho_r%pw, &
                                          use_data=REALDATA3D, &
@@ -873,7 +877,7 @@ SUBROUTINE mp2_gpw_main(qs_env, mp2_env, Emp2, Emp2_Cou, Emp2_EX, Emp2_S, Emp2_T
                                           blacs_env_sub)
                ENDIF
 
-               IF (qs_env%mp2_env%eri_method == do_eri_gpw) THEN
+               IF (do_gpw) THEN
                   ! release
                   CALL pw_pool_give_back_pw(auxbas_pw_pool, rho_r%pw)
                   CALL pw_pool_give_back_pw(auxbas_pw_pool, rho_g%pw)
@@ -934,9 +938,7 @@ SUBROUTINE mp2_gpw_main(qs_env, mp2_env, Emp2, Emp2_Cou, Emp2_EX, Emp2_S, Emp2_T
          END IF
       END IF
 
-      IF (qs_env%mp2_env%eri_method == do_eri_gpw .AND. &
-          (.NOT. (my_do_ri_rpa .OR. my_do_ri_sos_laplace_mp2)) &
-          ) THEN
+      IF (do_gpw .AND. .NOT. (my_do_ri_rpa .OR. my_do_ri_sos_laplace_mp2)) THEN
          CALL deallocate_task_list(task_list_sub)
          CALL pw_env_release(pw_env_sub)
       END IF
@@ -947,7 +949,7 @@ SUBROUTINE mp2_gpw_main(qs_env, mp2_env, Emp2, Emp2_Cou, Emp2_EX, Emp2_S, Emp2_T
       dft_control%qs_control%eps_gvg_rspace = eps_gvg_rspace_old
       CALL init_interaction_radii(dft_control%qs_control, atomic_kind_set, qs_kind_set)
 
-      IF (qs_env%mp2_env%eri_method == do_eri_gpw) THEN
+      IF (do_gpw) THEN
          ! restore the initial value of the cutoff
          dft_control%qs_control%e_cutoff = e_cutoff_old
          dft_control%qs_control%cutoff = cutoff_old

src/mp2_integrals.F

@@ -83,7 +83,8 @@ MODULE mp2_integrals
                                               do_eri_mme,&
                                               do_eri_os,&
                                               do_potential_coulomb,&
-                                              do_potential_long
+                                              do_potential_long,&
+                                              do_potential_id
    USE kinds,                           ONLY: dp
    USE kpoint_coulomb_2c,               ONLY: build_2c_coulomb_matrix_kp
    USE kpoint_methods,                  ONLY: kpoint_init_cell_index,&
@@ -335,7 +336,7 @@ SUBROUTINE mp2_ri_gpw_compute_in(BIb_C, BIb_C_gw, BIb_C_bse_ij, BIb_C_bse_ab, gd
          local_col_row_info_gw, local_col_row_info_occ_bse, local_col_row_info_virt_bse
       INTEGER, DIMENSION(3)                              :: pdims_t3c, periodic
       LOGICAL                                            :: do_alpha_beta, do_kpoints_from_Gamma, &
-                                                            impose_split, memory_info, do_svd
+                                                            impose_split, memory_info, do_svd, do_gpw
       REAL(KIND=dp)                                      :: cond_num, eps_svd, mem_for_iaK, &
                                                             omega_metric, omega_pot
       REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :)        :: my_Lrows
@@ -381,6 +382,11 @@ SUBROUTINE mp2_ri_gpw_compute_in(BIb_C, BIb_C_gw, BIb_C_bse_ij, BIb_C_bse_ab, gd
       omega_pot = qs_env%mp2_env%potential_parameter%omega
       omega_metric = qs_env%mp2_env%omega_metric
 
+      ! whether we need gpw integrals (plus pw stuff)
+      do_gpw = (eri_method == do_eri_gpw) .OR. ((potential_type == do_potential_long .OR. ri_metric == do_potential_long) &
+                .AND. qs_env%mp2_env%eri_method == do_eri_os) &
+               .OR. (ri_metric == do_potential_id .AND. qs_env%mp2_env%eri_method == do_eri_mme)
+
       IF (do_svd .AND. calc_forces) THEN
          CPABORT("SVD not implemented for forces.!")
       END IF
@@ -483,8 +489,7 @@ SUBROUTINE mp2_ri_gpw_compute_in(BIb_C, BIb_C_gw, BIb_C_bse_ij, BIb_C_bse_ab, gd
          sub_proc_map(para_env_sub%num_pe+i) = i
       END DO
 
-      IF (eri_method == do_eri_gpw .OR. (potential_type == do_potential_long .AND. qs_env%mp2_env%eri_method == do_eri_os)) THEN
-
+      IF (do_gpw) THEN
          ! start real calculation
          NULLIFY (psi_L%pw)
          CALL pw_pool_create_pw(auxbas_pw_pool, psi_L%pw, &
@@ -629,10 +634,6 @@ SUBROUTINE mp2_ri_gpw_compute_in(BIb_C, BIb_C_gw, BIb_C_bse_ij, BIb_C_bse_ab, gd
          IF (eri_method == do_eri_mme .AND. (ri_metric == do_potential_coulomb .OR. ri_metric == do_potential_long) .OR. &
              eri_method == do_eri_os .AND. ri_metric == do_potential_coulomb) THEN
 
-            ! MME and Obara-Saika Coulomb integrals only used for RI with
-            ! Coulomb metric, not for overlap metric
-!            CPASSERT(ri_metric == do_potential_coulomb)
-
             NULLIFY (mat_munu_local_L)
             ALLOCATE (mat_munu_local_L(my_group_L_size))
             DO LLL = 1, my_group_L_size
@@ -725,7 +726,7 @@ SUBROUTINE mp2_ri_gpw_compute_in(BIb_C, BIb_C_gw, BIb_C_bse_ij, BIb_C_bse_ab, gd
             ENDDO
             DEALLOCATE (mat_munu_local_L)
 
-         ELSE IF (eri_method == do_eri_gpw .OR. ri_metric == do_potential_long) THEN
+         ELSE IF (do_gpw) THEN
 
             DO LLL = my_group_L_start, my_group_L_end
                i_counter = i_counter+1
@@ -779,6 +780,8 @@ SUBROUTINE mp2_ri_gpw_compute_in(BIb_C, BIb_C_gw, BIb_C_bse_ij, BIb_C_bse_ab, gd
                END IF
 
             END DO
+         ELSE
+            CPABORT("No integration method chosen ?!")
          END IF
       ENDIF
 
@@ -971,7 +974,7 @@ SUBROUTINE mp2_ri_gpw_compute_in(BIb_C, BIb_C_gw, BIb_C_bse_ij, BIb_C_bse_ab, gd
 
       END IF
 
-      IF (eri_method == do_eri_gpw .OR. (potential_type == do_potential_long .AND. qs_env%mp2_env%eri_method == do_eri_os)) THEN
+      IF (do_gpw) THEN
 
          CALL pw_pool_give_back_pw(auxbas_pw_pool, psi_L%pw)
 
@@ -2314,7 +2317,8 @@ SUBROUTINE compute_2c_integrals(qs_env, eri_method, eri_param, para_env, para_en
                                    hab=L_local_col, first_b=my_group_L_start, last_b=my_group_L_end, &
                                    eri_method=eri_method)
 
-      ELSEIF (eri_method .EQ. do_eri_gpw .OR. ri_metric .NE. do_potential_coulomb) THEN
+      ELSEIF (eri_method .EQ. do_eri_gpw .OR. (ri_metric == do_potential_long .AND. qs_env%mp2_env%eri_method == do_eri_os) &
+              .OR. (ri_metric == do_potential_id .AND. qs_env%mp2_env%eri_method == do_eri_mme)) THEN
 
          ALLOCATE (wf_vector(dimen_RI))
 

src/mp2_ri_gpw.F

@@ -226,8 +226,6 @@ SUBROUTINE mp2_ri_gpw_compute_en(Emp2, Emp2_Cou, Emp2_EX, BIb_C, mp2_env, para_e
                               my_beta_beta_case, local_ba, virtual_beta)
       ENDIF
 
-WRITE(*,*) NORM2(BIb_C), SUM(BIb_C)
-
       CALL timeset(routineN//"_RI_loop", handle2)
       null_mat_rec = 0.0_dp
       null_mat_send = 0.0_dp

tests/QS/regtest-mp2-lr/H2O-ri-mp2-lr-mme.inp

@@ -5,14 +5,16 @@
   &TIMINGS
      THRESHOLD 0.01
   &END
+  TRACE
+  TRACE_MASTER
 &END GLOBAL
 &FORCE_EVAL
   METHOD Quickstep
   &DFT
     BASIS_SET_FILE_NAME  HFX_BASIS
     POTENTIAL_FILE_NAME  POTENTIAL
     &MGRID
-      CUTOFF  200
+      CUTOFF  100
       REL_CUTOFF  20
     &END MGRID
     &POISSON
@@ -50,8 +52,6 @@
           CUTOFF  100
           REL_CUTOFF 20
         &END
-        # DEFAULT is numerically unstable
-        RI_METRIC COULOMB
         ERI_METHOD MME
         MEMORY  200.
         NUMBER_PROC  1

tests/QS/regtest-mp2-lr/H2O-ri-mp2-lr.inp

@@ -16,7 +16,7 @@
       REL_CUTOFF  20
     &END MGRID
     &POISSON
-      PERIODIC NONE
+      PERIODIC XYZ
       POISSON_SOLVER WAVELET
     &END POISSON
     &QS
@@ -48,7 +48,7 @@
         &END INTERACTION_POTENTIAL
         &WFC_GPW
           CUTOFF  100
-          REL_CUTOFF 20
+          REL_CUTOFF 50
         &END
         MEMORY  200.
         NUMBER_PROC  1
@@ -61,7 +61,7 @@
   &SUBSYS
     &CELL
       ABC [angstrom]  8.000   8.000  8.000
-      PERIODIC NONE
+      PERIODIC XYZ
     &END CELL
     &KIND H
       BASIS_SET  DZVP-GTH

tests/QS/regtest-rpa-lr/H2O-ri-rpa-lr-mme.inp

@@ -1,5 +1,5 @@
 &GLOBAL                                                                                           
-  PROJECT  H2O-ri-rpa-lr
+  PROJECT  H2O-ri-rpa-lr-mme
   PRINT_LEVEL MEDIUM
   RUN_TYPE ENERGY
   &TIMINGS
@@ -11,9 +11,8 @@
   &DFT
     BASIS_SET_FILE_NAME  HFX_BASIS
     POTENTIAL_FILE_NAME  POTENTIAL
-#GTH_POTENTIAL
     &MGRID
-      CUTOFF  500
+      CUTOFF  100
       REL_CUTOFF  30
     &END MGRID
     &POISSON
@@ -66,7 +65,6 @@
           &END HF
         &END RI_RPA
         ERI_METHOD MME
-        RI_METRIC COULOMB
         MEMORY  200.
         NUMBER_PROC  1
         DO_SVD

tests/QS/regtest-rpa-lr/H2O-ri-rpa-lr.inp

@@ -10,13 +10,13 @@
   METHOD Quickstep
   &DFT
     BASIS_SET_FILE_NAME  HFX_BASIS
-    POTENTIAL_FILE_NAME  GTH_POTENTIALS
+    POTENTIAL_FILE_NAME  POTENTIAL
     &MGRID
       CUTOFF  100
-      REL_CUTOFF  20
+      REL_CUTOFF  30
     &END MGRID
     &POISSON
-      PERIODIC NONE
+      PERIODIC XYZ
       POISSON_SOLVER WAVELET
     &END POISSON
     &QS
@@ -34,8 +34,15 @@
       &END
     &END SCF
     &XC
-      &XC_FUNCTIONAL PBE
+      &XC_FUNCTIONAL NONE
       &END XC_FUNCTIONAL
+      &HF
+        FRACTION 1.0000000
+        &SCREENING
+          EPS_SCHWARZ 1.0E-8
+          SCREEN_ON_INITIAL_P FALSE
+        &END SCREENING
+      &END HF
       &WF_CORRELATION
         METHOD  RI_RPA_GPW
         &INTERACTION_POTENTIAL
@@ -47,7 +54,8 @@
           REL_CUTOFF 20
         &END
         &RI_RPA
-          RPA_NUM_QUAD_POINTS 40
+          RPA_NUM_QUAD_POINTS 15
+          MINIMAX
           &HF
             FRACTION 1.0000000
             &SCREENING
@@ -66,17 +74,17 @@
   &SUBSYS
     &CELL
       ABC [angstrom]  8.000   8.000  8.000
-      PERIODIC NONE
+      PERIODIC XYZ
     &END CELL
     &KIND H
       BASIS_SET  DZVP-GTH
       BASIS_SET RI_AUX  RI_DZVP-GTH
-      POTENTIAL  GTH-PBE-q1
+      POTENTIAL  GTH-HF-q1
     &END KIND
     &KIND O
       BASIS_SET  DZVP-GTH
       BASIS_SET RI_AUX  RI_DZVP-GTH
-      POTENTIAL  GTH-PBE-q6
+      POTENTIAL  GTH-HF-q6
     &END KIND
     &TOPOLOGY
       COORD_FILE_NAME  H2O_gas.xyz