Bug fix for RPA k-points (#292)

cp2k · Apr 9, 2019 · 6d96d5b · 6d96d5b
1 parent 3ff6c9b
commit 6d96d5b
Show file tree

Hide file tree

Showing 2 changed files with 4 additions and 4 deletions.
diff --git a/src/mp2_ri_gpw.F b/src/mp2_ri_gpw.F
@@ -6401,8 +6401,8 @@ SUBROUTINE compute_3c_overlap_int(mat_3c_overl_int, mat_3c_overl_int_mao_for_occ
                               IF (outer_cell_vec(1) > maxval_1) CYCLE
                               IF (outer_cell_vec(2) < minval_2) CYCLE
                               IF (outer_cell_vec(2) > maxval_2) CYCLE
-                              IF (outer_cell_vec(3) < minval_1) CYCLE
-                              IF (outer_cell_vec(3) > maxval_2) CYCLE
+                              IF (outer_cell_vec(3) < minval_3) CYCLE
+                              IF (outer_cell_vec(3) > maxval_3) CYCLE
 
                               acell = cell_to_index(-outer_cell_vec(1), -outer_cell_vec(2), -outer_cell_vec(3))
 

diff --git a/tests/QS/regtest-ri-rpa/TEST_FILES b/tests/QS/regtest-ri-rpa/TEST_FILES
@@ -8,6 +8,6 @@ RI_RPA_H2O_im_time_minimax.inp                        11      1e-08            -
 RI_RPA_H2O_PBE0.inp                                   11      1e-08            -17.137291323423945
 RI_RPA_H2O_PBE0_ADMM1.inp                             11      1e-08            -17.139647828522083
 RI_RPA_H2O_Obara_Saika.inp                            11      1e-08            -17.160204463746162
-RPA_kpoints_H2O.inp                                   11      7e-08            -30.889070458537574
-RPA_kpoints_H2O_non_zero_group_sizes.inp              11      1e-08            -30.889070458537631
+RPA_kpoints_H2O.inp                                   11      1e-08            -17.384611923474342
+RPA_kpoints_H2O_non_zero_group_sizes.inp              11      1e-08            -17.384611923474342
 #EOF