XAS_TDP| Removed truncated Coulomb operator from RI_METRIC

cp2k · Mar 30, 2020 · ea7686c · ea7686c
1 parent 445b182
commit ea7686c
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Showing 6 changed files with 26 additions and 49 deletions.
diff --git a/src/input_cp2k_dft.F b/src/input_cp2k_dft.F
@@ -8418,7 +8418,7 @@ SUBROUTINE create_xas_tdp_section(section)
                           "stands for the exchange potential and ! for the metric "// &
                           "potential. This allows for drastic screening of the "// &
                           "3-center integrals by selecting shorter range metric.", &
-                          n_keywords=5, &
+                          n_keywords=2, &
                           n_subsections=0, &
                           repeats=.FALSE.)
 
@@ -8436,29 +8436,10 @@ SUBROUTINE create_xas_tdp_section(section)
                           usage="OPERATOR {string}", &
                           repeats=.FALSE., &
                           default_i_val=do_potential_id, &
-                          enum_c_vals=s2a("OVERLAP", "TRUNCATED", "SHORTRANGE"), &
+                          enum_c_vals=s2a("OVERLAP", "SHORTRANGE"), &
                           enum_desc=s2a("Overlap operator (=identity)", &
-                                        "Truncated Coulomb operator: 1/r if r < R_c, 0 otherwise ", &
                                         "Short range: erfc(omega*r)/r"), &
-                          enum_i_vals=(/do_potential_id, do_potential_truncated, &
-                                        do_potential_short/))
-      CALL section_add_keyword(subsubsubsection, keyword)
-      CALL keyword_release(keyword)
-
-      CALL keyword_create(keyword, __LOCATION__, name="CUTOFF_RADIUS", &
-                          variants=s2a("R_C", "RC", "RANGE"), &
-                          description="The cutoff radius (in Angstrom) for the truncated Coulomb operator.", &
-                          usage="CUTOFF_RADIUS {double}", &
-                          default_r_val=0.0_dp, &
-                          repeats=.FALSE.)
-      CALL section_add_keyword(subsubsubsection, keyword)
-      CALL keyword_release(keyword)
-
-      CALL keyword_create(keyword, __LOCATION__, name="T_C_G_DATA", &
-                          description="Location of the file t_c_g.dat that contains the data for the "// &
-                          "evaluation of the truncated gamma function ", &
-                          usage="T_C_G_DATA {string}", &
-                          default_c_val="t_c_g.dat")
+                          enum_i_vals=(/do_potential_id, do_potential_short/))
       CALL section_add_keyword(subsubsubsection, keyword)
       CALL keyword_release(keyword)
 
@@ -8538,7 +8519,7 @@ SUBROUTINE create_xas_tdp_section(section)
                                        "and corresponding excitation energies such that "// &
                                        "the program can be restarted for PDOS or CUBE "// &
                                        "printing without the heavy computing.", &
-                                       print_level=medium_print_level, filename="", common_iter_levels=3)
+                                       print_level=high_print_level, filename="", common_iter_levels=3)
       CALL section_add_subsection(subsection, print_key)
       CALL section_release(print_key)
 

diff --git a/src/xas_tdp_types.F b/src/xas_tdp_types.F
@@ -602,19 +602,6 @@ SUBROUTINE read_xas_tdp_control(xas_tdp_control, xas_tdp_section)
 
             CALL section_vals_val_get(xas_tdp_section, "KERNEL%EXACT_EXCHANGE%RI_METRIC%POTENTIAL_TYPE", &
                                       i_val=xas_tdp_control%ri_m_potential%potential_type)
-            !truncated Coulomb
-            IF (xas_tdp_control%ri_m_potential%potential_type == do_potential_truncated) THEN
-               CALL section_vals_val_get(xas_tdp_section, "KERNEL%EXACT_EXCHANGE%RI_METRIC%T_C_G_DATA", &
-                                         c_val=xas_tdp_control%ri_m_potential%filename)
-               IF (.NOT. file_exists(xas_tdp_control%ri_m_potential%filename)) THEN
-                  CPABORT("Could not find provided T_C_G_DATA file.")
-               END IF
-               CALL section_vals_val_get(xas_tdp_section, "KERNEL%EXACT_EXCHANGE%RI_METRIC%CUTOFF_RADIUS", &
-                                         r_val=xas_tdp_control%ri_m_potential%cutoff_radius)
-               !store the range in bohrs
-               xas_tdp_control%ri_m_potential%cutoff_radius = bohr*xas_tdp_control%ri_m_potential%cutoff_radius
-            END IF
-
             !short range erfc
             IF (xas_tdp_control%ri_m_potential%potential_type == do_potential_short) THEN
                CALL section_vals_val_get(xas_tdp_section, "KERNEL%EXACT_EXCHANGE%RI_METRIC%OMEGA", &

diff --git a/src/xas_tdp_utils.F b/src/xas_tdp_utils.F
@@ -1261,6 +1261,7 @@ END SUBROUTINE build_aux_matrix
 !>        the integrals in the xas_tdp_env as global (small) arrays. Does that for a given excited
 !>        kind. The quantity stored is M^-1 (P|Q) M^-1, where M is the RI metric. If the metric is
 !>        the same as the exchange potential, then we end up with the V-approximation (P|Q)^-1
+!>        By default (if no metric), the ri_m_potential is a copy of the x_potential
 !> \param ex_kind ...
 !> \param xas_tdp_env ...
 !> \param xas_tdp_control ...
@@ -1293,6 +1294,8 @@ SUBROUTINE compute_ri_exchange2_int(ex_kind, xas_tdp_env, xas_tdp_control, qs_en
       NULLIFY (ri_basis, qs_kind_set, para_env, lmin, lmax, npgf_set, zet, rpgf, first_sgf)
       NULLIFY (sphi, nsgf_set)
 
+      !TODO: when refactoring to remove TC from metric option, also need to adapt regtests
+
 !  Initialization
       CALL get_qs_env(qs_env, qs_kind_set=qs_kind_set, para_env=para_env)
       IF (ASSOCIATED(xas_tdp_env%ri_inv_ex)) THEN

diff --git a/...egtest-xastdp/Ne-pbc-truncated-metric.inp → ...-xastdp/Ne-pbc-shortrange-ovlp_metric.inp b/...egtest-xastdp/Ne-pbc-truncated-metric.inp → ...-xastdp/Ne-pbc-shortrange-ovlp_metric.inp
@@ -1,5 +1,5 @@
 &GLOBAL
-  PROJECT Ne-pbc-truncated-metric
+  PROJECT Ne-pbc-shortrange-ovlp_metric
   PRINT_LEVEL LOW
 &END GLOBAL
 &FORCE_EVAL
@@ -18,16 +18,22 @@
          &LIBXC
             FUNCTIONAL LDA_C_VWN
          &END LIBXC
+         !Range separated, need 100% of long-range and 75% of short range LDA exchange
+         !Long-range obtained by substracting short-range from normal => end up with -0.25 scale
          &LIBXC
             FUNCTIONAL LDA_X
-            SCALE 0.75
+         &END LIBXC 
+         &LIBXC
+            FUNCTIONAL LDA_X_ERF
+            SCALE -0.25
+            PARAMETERS 0.6
          &END LIBXC
       &END XC_FUNCTIONAL
       &HF
          FRACTION 0.25
          &INTERACTION_POTENTIAL
-            POTENTIAL_TYPE TRUNCATED
-            CUTOFF_RADIUS 3.0
+            POTENTIAL_TYPE SHORTRANGE
+            OMEGA 0.6
          &END INTERACTION_POTENTIAL
       &END HF
     &END XC
@@ -51,19 +57,19 @@
                FUNCTIONAL LDA_C_VWN
             &END LIBXC
             &LIBXC
-               FUNCTIONAL LDA_X
+               FUNCTIONAL LDA_X_ERF
                SCALE 0.75
+               PARAMETERS 0.6
             &END LIBXC
          &END XC_FUNCTIONAL
 
          &EXACT_EXCHANGE
             FRACTION 0.25
-            OPERATOR TRUNCATED
-            CUTOFF_RADIUS 3.0
+            OPERATOR SHORTRANGE
+            OMEGA 0.6
             EPS_SCREENING 1.0E-8
             &RI_METRIC
-               OPERATOR TRUNCATED
-               CUTOFF_RADIUS 1.5
+               OPERATOR OVERLAP
             &END RI_METRIC
          &END EXACT_EXCHANGE
       &END KERNEL

diff --git a/...gtest-xastdp/Ne-pbc-shortrange-metric.inp → ...st-xastdp/Ne-pbc-shortrange-sr_metric.inp b/...gtest-xastdp/Ne-pbc-shortrange-metric.inp → ...st-xastdp/Ne-pbc-shortrange-sr_metric.inp
@@ -1,5 +1,5 @@
 &GLOBAL
-  PROJECT Ne-pbc-shortrange-metric
+  PROJECT Ne-pbc-shortrange-sr_metric
   PRINT_LEVEL LOW
 &END GLOBAL
 &FORCE_EVAL

diff --git a/tests/QS/regtest-xastdp/TEST_FILES b/tests/QS/regtest-xastdp/TEST_FILES
@@ -11,10 +11,10 @@ H2O-B3LYP-full-restart.inp                             0
 C2H2-PBE-ri_region.inp                                 88      1e-08           269.849841
 #Checking truncated and shortrange operators for exchange in PBCs
 #as well as the use of RI metrics for screening
-Ne-pbc-shortrange.inp                                  88      1e-08           890.494623
-Ne-pbc-shortrange-metric.inp                           88      1e-08           890.495800
 Ne-pbc-truncated.inp                                   88      1e-08           890.773794
-Ne-pbc-truncated-metric.inp                            88      1e-08           890.780820
+Ne-pbc-shortrange.inp                                  88      1e-08           890.494623
+Ne-pbc-shortrange-sr_metric.inp                        88      1e-08           890.495800
+Ne-pbc-shortrange-ovlp_metric.inp                      88      1e-08           890.501870
 #Checking the use of pseudo-potential and ADMM
 SiH4-PBE0-admm-pseudo.inp                              88      1e-08           146.188189
 #Checking open-shell calculation with non-singlet ground state