RI-HFX: minor fixes

cp2k · Mar 11, 2020 · 329ceef · 329ceef
1 parent 05aa757
commit 329ceef
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Showing 2 changed files with 9 additions and 7 deletions.
diff --git a/src/hfx_ri.F b/src/hfx_ri.F
@@ -668,6 +668,7 @@ SUBROUTINE hfx_ri_pre_scf_Pmat(qs_env, ri_data)
       CALL mp_allgather(cols_local, cols, sizes_proc, offsets_proc, para_env%group)
       DEALLOCATE (sizes_proc, offsets_proc, rows_local, cols_local)
 
+      IF (ALLOCATED(ri_data%nonzero_pairs)) DEALLOCATE (ri_data%nonzero_pairs)
       ALLOCATE (ri_data%nonzero_pairs(nblks_total, 2))
       ri_data%nonzero_pairs(:, 1) = rows
       ri_data%nonzero_pairs(:, 2) = cols
@@ -680,6 +681,7 @@ SUBROUTINE hfx_ri_pre_scf_Pmat(qs_env, ri_data)
 
       nrows = SIZE(ri_data%bsizes_RI_split)
 
+      IF (ALLOCATED(ri_data%nonzero_rows)) DEALLOCATE (ri_data%nonzero_rows)
       ALLOCATE (ri_data%nonzero_rows(nrows + 1))
 
       ASSOCIATE (rows=>ri_data%nonzero_pairs(:, 1))
@@ -1304,14 +1306,14 @@ SUBROUTINE hfx_ri_update_ks_Pmat(qs_env, ri_data, ks_matrix, rho_ao, &
 
       IF (geometry_did_change) THEN
          CALL hfx_ri_pre_scf_Pmat(qs_env, ri_data)
-      ELSE
-         IF (ASSOCIATED(ri_data%pgrid_1)) CALL tensor_change_pgrid(ri_data%t_3c_int_ctr_1(1, 1), &
-                                                                   ri_data%pgrid_1, unit_nr=unit_nr_dbcsr)
-         IF (ASSOCIATED(ri_data%pgrid_3)) CALL tensor_change_pgrid(ri_data%t_3c_int_ctr_3(1, 1), &
-                                                                   ri_data%pgrid_3, unit_nr=unit_nr_dbcsr, &
-                                                                   nodata=.TRUE.)
       ENDIF
 
+      IF (ASSOCIATED(ri_data%pgrid_1)) CALL tensor_change_pgrid(ri_data%t_3c_int_ctr_1(1, 1), &
+                                                                ri_data%pgrid_1, unit_nr=unit_nr_dbcsr)
+      IF (ASSOCIATED(ri_data%pgrid_3)) CALL tensor_change_pgrid(ri_data%t_3c_int_ctr_3(1, 1), &
+                                                                ri_data%pgrid_3, unit_nr=unit_nr_dbcsr, &
+                                                                nodata=.TRUE.)
+
       CALL dbcsr_t_create(ks_matrix(1, 1)%matrix, ks_tmp)
       CALL dbcsr_t_create(rho_ao(1, 1)%matrix, rho_ao_tmp)
 

diff --git a/tests/QS/regtest-hfx-ri/TEST_FILES b/tests/QS/regtest-hfx-ri/TEST_FILES
@@ -3,7 +3,7 @@ H2O-hfx-identity.inp                                         1    1.0E-10
 H2O-hfx-periodic-ri-truncated.inp                            1    1.0E-12             -66.83226303451153
 H2O-hybrid-b3lyp.inp                                         1    1.0E-12             -76.15358900494054
 CH-hfx-ri-mo.inp                                             1    1.0E-12             -37.91967383839648
-CH-hfx-ri-rho.inp                                            1    1.0E-12             -38.26006228356700
+CH-hfx-ri-rho.inp                                            1    1.0E-10             -38.26006228356700
 CH3-ADMM.inp                                                 1    1.0E-12             -7.36918928540100
 CH3-hfx-converged.inp                                        1    1.0E-12             -7.21317273072467
 Ne-hybrid-periodic-shortrange.inp                            1    1.0E-12             -772.82989949221326