RI-HFX| fixing regtests

cp2k · Oct 27, 2021 · e6dc803 · e6dc803
1 parent 8d1019c
commit e6dc803
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Showing 9 changed files with 10 additions and 11 deletions.
diff --git a/src/hfx_ri.F b/src/hfx_ri.F
@@ -1875,9 +1875,6 @@ SUBROUTINE hfx_ri_forces_mo(qs_env, ri_data, nspins, hf_fraction, mo_coeff, mo_c
                END DO
                CALL timestop(handle)
 
-               !Convert the MO tensors to dense block format (bsizes_RI_fit, or blk_size=1 since MO is not so ?)
-               !TODO: try the above for performance later (prob before S^-1 contraction) (for GPUs)
-
                ! 5) Force due to d/dx (P|Q)
                CALL timeset(routineN//"_PQ_der", handle)
                CALL dbcsr_t_copy(t_3c_2, t_3c_3)

diff --git a/src/mp2.F b/src/mp2.F
@@ -425,6 +425,7 @@ SUBROUTINE mp2_main(qs_env, calc_forces)
       IF (ASSOCIATED(qs_env%x_data)) THEN
          free_hfx_buffer = .TRUE.
          IF (calc_forces .AND. (.NOT. mp2_env%ri_mp2%free_hfx_buffer)) free_hfx_buffer = .FALSE.
+         IF (qs_env%x_data(1, 1)%do_hfx_ri) free_hfx_buffer = .FALSE.
       END IF
 
       IF (.NOT. do_kpoints_cubic_RPA) THEN
@@ -450,7 +451,6 @@ SUBROUTINE mp2_main(qs_env, calc_forces)
          DO irep = 1, n_rep_hf
             DO i_thread = 0, n_threads - 1
                actual_x_data => qs_env%x_data(irep, i_thread + 1)
-               IF (actual_x_data%do_hfx_ri) CYCLE
 
                do_dynamic_load_balancing = .TRUE.
                IF (n_threads == 1 .OR. actual_x_data%memory_parameter%do_disk_storage) do_dynamic_load_balancing = .FALSE.
@@ -697,7 +697,6 @@ SUBROUTINE mp2_main(qs_env, calc_forces)
          DO irep = 1, n_rep_hf
             DO i_thread = 0, n_threads - 1
                actual_x_data => qs_env%x_data(irep, i_thread + 1)
-               IF (actual_x_data%do_hfx_ri) CYCLE
 
                do_dynamic_load_balancing = .TRUE.
                IF (n_threads == 1 .OR. actual_x_data%memory_parameter%do_disk_storage) do_dynamic_load_balancing = .FALSE.

diff --git a/src/mp2_cphf.F b/src/mp2_cphf.F
@@ -276,15 +276,14 @@ SUBROUTINE solve_z_vector_eq(qs_env, mp2_env, para_env, dft_control, &
       CALL section_vals_get(hfx_sections, explicit=do_hfx, n_repetition=n_rep_hf)
       IF (do_hfx) THEN
          ! here we check if we have to reallocate the HFX container
-         IF (mp2_env%ri_mp2%free_hfx_buffer) THEN
+         IF (mp2_env%ri_mp2%free_hfx_buffer .AND. (.NOT. qs_env%x_data(1, 1)%do_hfx_ri)) THEN
             CALL timeset(routineN//"_alloc_hfx", handle2)
             n_threads = 1
 !$          n_threads = omp_get_max_threads()
 
             DO irep = 1, n_rep_hf
                DO i_thread = 0, n_threads - 1
                   actual_x_data => qs_env%x_data(irep, i_thread + 1)
-                  IF (actual_x_data%do_hfx_ri) CYCLE
 
                   do_dynamic_load_balancing = .TRUE.
                   IF (n_threads == 1 .OR. actual_x_data%memory_parameter%do_disk_storage) do_dynamic_load_balancing = .FALSE.

diff --git a/tests/QS/regtest-hfx-ri-2/CH-hfx-ri-rho.inp b/tests/QS/regtest-hfx-ri-2/CH-hfx-ri-rho.inp
@@ -23,6 +23,7 @@
             &HF
                 &RI
                     RI_FLAVOR RHO
+                    EPS_FILTER 1.0E-12
                 &END
             &END
         &END XC

diff --git a/tests/QS/regtest-hfx-ri-2/H2O-hfx-stress-identity.inp b/tests/QS/regtest-hfx-ri-2/H2O-hfx-stress-identity.inp
@@ -26,6 +26,7 @@
             &END XC_FUNCTIONAL
             &HF
                 &RI
+                   EPS_FILTER 1.0E-12
                 &END
                 &INTERACTION_POTENTIAL
                    POTENTIAL_TYPE IDENTITY

diff --git a/tests/QS/regtest-hfx-ri-2/TEST_FILES b/tests/QS/regtest-hfx-ri-2/TEST_FILES
@@ -1,9 +1,9 @@
 #Testing the forces:
-CH-hfx-ri-rho.inp                                      11    1.0E-8             -38.259646458859827
+CH-hfx-ri-rho.inp                                      11    1.0E-8             -38.259646529584394
 CH-hfx-ri-mo.inp                                       11    1.0E-9             -38.262303893579102   
 Ne-hfx-pbc-metric-rho.inp                              11    1.0E-9            -633.525916555354343
 Ne-hfx-pbc-metric-mo.inp                               11    1.0E-9            -632.285120513072002
 CH3-b3lyp-ADMM.inp                                     11    1.0E-9              -7.413742783916254
 H2O-pbe0-stress-truncated.inp                          31    1.0E-9               2.01366131588E-01
-H2O-hfx-stress-identity.inp                            31    1.0E-9               6.44733085054E-02
+H2O-hfx-stress-identity.inp                            31    1.0E-8               6.44733085405E-02
 #EOF
diff --git a/tests/QS/regtest-mp2-grad/H2O_grad_ri-hfx.inp b/tests/QS/regtest-mp2-grad/H2O_grad_ri-hfx.inp
@@ -46,6 +46,7 @@
                     T_C_G_DATA t_c_g.dat
                 &END
                 &RI
+                    EPS_FILTER 1.0E-12
                 &END RI
             &END HF
             &WF_CORRELATION

diff --git a/tests/QS/regtest-mp2-grad/O2_dyn_ri-hfx.inp b/tests/QS/regtest-mp2-grad/O2_dyn_ri-hfx.inp
@@ -45,6 +45,7 @@
           T_C_G_DATA t_c_g.dat
         &END
         &RI
+          EPS_FILTER 1.0E-12
         &END
       &END HF
       &WF_CORRELATION

diff --git a/tests/QS/regtest-mp2-grad/TEST_FILES b/tests/QS/regtest-mp2-grad/TEST_FILES
@@ -7,6 +7,6 @@ CH_dyn_screen.inp                                     11      2e-04
 MOM_MP2_geoopt.inp                                    11      2e-06            -13.969926262647746
 H2O_MD_mme.inp                                        11      1e-10            -17.056807598425291
 H2_MP2_debug.inp                                      11      1e-10             -1.146241031776471
-H2O_grad_ri-hfx.inp                                   11      1e-10            -16.763446635143474
-O2_dyn_ri-hfx.inp                                     11      1e-10            -31.518462685641584
+H2O_grad_ri-hfx.inp                                   11      1e-10            -16.763446635150810
+O2_dyn_ri-hfx.inp                                     11      1e-10            -31.518462685646885
 #EOF