Low-scaling RPA: adapt regtests

- accuracy more sensitive to filter thresholds due to optimized blocking - enable regtests for serial testing (reverts 0c22640)
cp2k · Feb 24, 2020 · 24abbe5 · 24abbe5
1 parent 9b43173
commit 24abbe5
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Showing 9 changed files with 23 additions and 39 deletions.
diff --git a/src/mp2_gpw.F b/src/mp2_gpw.F
@@ -144,10 +144,10 @@ SUBROUTINE mp2_gpw_main(qs_env, mp2_env, Emp2, Emp2_Cou, Emp2_EX, Emp2_S, Emp2_T
       CHARACTER(LEN=*), PARAMETER :: routineN = 'mp2_gpw_main', routineP = moduleN//':'//routineN
 
       INTEGER :: blacs_grid_layout, color_sub, comm_sub, dimen, dimen_RI, dimen_RI_red, &
-         eri_method, 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, local_unit_nr, &
-         my_group_L_end, my_group_L_size, my_group_L_start, nelectron, nelectron_beta, nmo, &
-         nspins, potential_type, ri_metric_type
+         eri_method, gw_corr_lev_occ, gw_corr_lev_occ_beta, gw_corr_lev_virt, &
+         gw_corr_lev_virt_beta, handle, homo, homo_beta, local_unit_nr, my_group_L_end, &
+         my_group_L_size, my_group_L_start, nelectron, nelectron_beta, nmo, nspins, &
+         potential_type, ri_metric_type
       INTEGER, ALLOCATABLE, DIMENSION(:)                 :: ends_array_mc, ends_array_mc_block, &
                                                             starts_array_mc, starts_array_mc_block
       INTEGER, DIMENSION(3)                              :: periodic
@@ -281,27 +281,15 @@ SUBROUTINE mp2_gpw_main(qs_env, mp2_env, Emp2, Emp2_Cou, Emp2_EX, Emp2_S, Emp2_T
       IF (do_im_time) THEN
 
          IF (.NOT. mp2_env%ri_rpa_im_time%group_size_internal) THEN
-            group_size_3c = mp2_env%ri_rpa_im_time%group_size_3c
-
-            IF (group_size_3c > para_env%num_pe) THEN
-
-               group_size_3c = para_env%num_pe
-               mp2_env%ri_rpa_im_time%group_size_3c = para_env%num_pe
-
-            END IF
-
-            IF (mp2_env%ri_rpa_im_time%group_size_P > para_env%num_pe) THEN
-               mp2_env%ri_rpa_im_time%group_size_P = para_env%num_pe
-            END IF
-
-            group_size_P = mp2_env%ri_rpa_im_time%group_size_P
-
-            ! only allow group_size_P which is a factor of the total number of MPI tasks
-            CPASSERT(MODULO(para_env%num_pe, group_size_P) == 0)
-
-            ! only allow group_size_3c which is a factor of the total number of MPI tasks
-            CPASSERT(MODULO(para_env%num_pe, group_size_3c) == 0)
+            ASSOCIATE (group_size_3c=>mp2_env%ri_rpa_im_time%group_size_3c, group_size_P=>mp2_env%ri_rpa_im_time%group_size_P)
+               DO WHILE (MOD(para_env%num_pe, group_size_3c) .NE. 0)
+                  group_size_3c = group_size_3c - 1
+               END DO
 
+               DO WHILE (MOD(para_env%num_pe, group_size_P) .NE. 0)
+                  group_size_P = group_size_P - 1
+               END DO
+            END ASSOCIATE
          ENDIF
 
          IF (mp2_env%ri_metric%potential_type == ri_default) mp2_env%ri_metric%potential_type = do_potential_id

diff --git a/tests/QS/regtest-ri-rpa-rse/Cubic_RPA_RSE_H2.inp b/tests/QS/regtest-ri-rpa-rse/Cubic_RPA_RSE_H2.inp
@@ -45,7 +45,7 @@
         &WFC_GPW
           ! normally, this EPS_FILTER controls the accuracy and
           ! the time for the cubic_scaling RPA calculation
-          EPS_FILTER  1.0E-5
+          EPS_FILTER  1.0E-6
           EPS_GRID    1.0E-4
         &END
 !        ERI_METHOD MME

diff --git a/tests/QS/regtest-rpa-cubic-scaling/Cubic_RPA_2x_H2_check_filtering.inp b/tests/QS/regtest-rpa-cubic-scaling/Cubic_RPA_2x_H2_check_filtering.inp
@@ -44,7 +44,7 @@
         &END
         ERI_METHOD MME
         &LOW_SCALING
-          EPS_FILTER  1.0E-4
+          EPS_FILTER  1.0E-5
           EPS_FILTER_FACTOR 1.0
         &END
         &RI_RPA

diff --git a/tests/QS/regtest-rpa-cubic-scaling/Cubic_RPA_CH3.inp b/tests/QS/regtest-rpa-cubic-scaling/Cubic_RPA_CH3.inp
@@ -45,7 +45,7 @@
           POTENTIAL_TYPE IDENTITY
         &END
         &LOW_SCALING
-          EPS_FILTER  1.0E-6
+          EPS_FILTER  1.0E-7
         &END
         &RI_RPA
           RPA_NUM_QUAD_POINTS  6

diff --git a/tests/QS/regtest-rpa-cubic-scaling/Cubic_RPA_H2O_check_group_sizes.inp b/tests/QS/regtest-rpa-cubic-scaling/Cubic_RPA_H2O_check_group_sizes.inp
@@ -44,7 +44,7 @@
         &END
         ERI_METHOD MME
         &LOW_SCALING
-          EPS_FILTER  1.0E-6
+          EPS_FILTER  1.0E-7
           !MEMORY_INFO
           ! normally, increase MEMORY_CUT for large systems
           ! not to run out of memory

diff --git a/tests/QS/regtest-rpa-cubic-scaling/Cubic_RPA_H2O_standard.inp b/tests/QS/regtest-rpa-cubic-scaling/Cubic_RPA_H2O_standard.inp
@@ -43,7 +43,7 @@
             POTENTIAL_TYPE IDENTITY
         &END
         &LOW_SCALING
-          EPS_FILTER  1.0E-6
+          EPS_FILTER  1.0E-7
         &END
         &RI_RPA
           RPA_NUM_QUAD_POINTS  6

diff --git a/.../RPA_kpoints_H2O_non_zero_group_sizes.inp → ...cubic-scaling/RPA_kpoints_H2O_batched.inp b/.../RPA_kpoints_H2O_non_zero_group_sizes.inp → ...cubic-scaling/RPA_kpoints_H2O_batched.inp
@@ -59,10 +59,6 @@
           EPS_FILTER 1.0E-7
           MEMORY_CUT 2
           !MEMORY_INFO
-          &TEST
-            GROUP_SIZE_3C 2
-            GROUP_SIZE_P 2
-          &END
           DO_KPOINTS
         &END LOW_SCALING
         &RI_RPA

diff --git a/tests/QS/regtest-rpa-cubic-scaling/TEST_FILES b/tests/QS/regtest-rpa-cubic-scaling/TEST_FILES
@@ -2,10 +2,10 @@ Cubic_RPA_H2O_standard.inp                            11      1e-08            -
 Cubic_RPA_H2O_check_filtering.inp                     11      1e-08            -17.160043265154691
 Cubic_RPA_H2O_check_group_sizes.inp                   11      1e-08            -17.157441957209130
 Cubic_RPA_2x_H2_check_filtering.inp                   11      1e-08             -2.119159936957426
-Cubic_RPA_CH3.inp                                     11      3e-07             -7.415770007082211
+Cubic_RPA_CH3.inp                                     11      3e-07             -7.415769010864526
 Cubic_RPA_H2O_standard_svd.inp                        11      1e-08            -17.160037461527960
 Cubic_RPA_H2O_trunc.inp                               11      1e-08            -17.160104846593164
-RPA_kpoints_H2O.inp                                   11      1e-08            -17.384611923474342
-RPA_kpoints_H2O_non_zero_group_sizes.inp              11      1e-08            -17.384611923474342
-RPA_kpoints_from_Gamma_H2O.inp                        11      1e-08            -17.384614981790069
+RPA_kpoints_H2O.inp                                   11      1e-08            -17.384611631024235
+RPA_kpoints_H2O_batched.inp                           11      1e-08            -17.384611631024235
+RPA_kpoints_from_Gamma_H2O.inp                        11      1e-08            -17.384614689370530
 #EOF
diff --git a/tests/TEST_DIRS b/tests/TEST_DIRS
@@ -170,7 +170,7 @@ QS/regtest-ri-laplace-mp2                                   libint
 QS/regtest-pexsi                                            pexsi
 QS/regtest-sym-1
 QS/regtest-rma-3D                                           libint mpi3 mpiranks==8
-QS/regtest-rpa-cubic-scaling                                libint mpiranks==2||mpiranks==4||mpiranks==6||mpiranks==16||mpiranks==24
+QS/regtest-rpa-cubic-scaling                                libint
 QS/regtest-cdft-4-3
 Fist/regtest-1-2
 Fist/regtest-1-3
@@ -261,7 +261,7 @@ Fist/regtest-quip                                           quip
 ATOM/regtest-libxc                                          libxc
 Fist/regtest-plumed2                                        plumed2
 QS/regtest-sto
-QS/regtest-ri-laplace-mp2-cubic                             libint mpiranks==2||mpiranks==4||mpiranks==6||mpiranks==16||mpiranks==24
+QS/regtest-ri-laplace-mp2-cubic                             libint
 QS/regtest-dm-ls-scf-4
 QS/regtest-almo-trustr
 QS/regtest-nlmo