Clarify RI-HFXk input

src/hfx_ri_kp.F

@@ -4154,7 +4154,7 @@ SUBROUTINE get_kp_and_ri_images(ri_data, qs_env)
       INTEGER, ALLOCATABLE, DIMENSION(:)                 :: dist_AO_1, dist_AO_2, dist_RI, &
                                                             nRI_per_atom, present_img, RI_cells
       INTEGER, DIMENSION(:, :, :), POINTER               :: cell_to_index
-      REAL(dp)                                           :: bump_fact, dij, dik, fact, image_range, &
+      REAL(dp)                                           :: bump_fact, dij, dik, image_range, &
                                                             RI_range, rij(3), rik(3)
       TYPE(dbt_type)                                     :: t_dummy
       TYPE(dft_control_type), POINTER                    :: dft_control
@@ -4189,7 +4189,6 @@ SUBROUTINE get_kp_and_ri_images(ri_data, qs_env)
       kp_index_ubounds = UBOUND(cell_to_index)
 
       hfx_section => section_vals_get_subs_vals(qs_env%input, "DFT%XC%HF%RI")
-      CALL section_vals_val_get(hfx_section, "KP_RI_EXTENSION_FACTOR", r_val=fact)
       CALL section_vals_val_get(hfx_section, "KP_NGROUPS", i_val=ngroups)
 
       ALLOCATE (basis_set_RI(nkind), basis_set_AO(nkind))
@@ -4207,7 +4206,7 @@ SUBROUTINE get_kp_and_ri_images(ri_data, qs_env)
       ri_data%kp_image_range = 0.0_dp
       DO ikind = 1, nkind
 
-         CALL init_interaction_radii_orb_basis(basis_set_AO(ikind)%gto_basis_set, fact*ri_data%eps_pgf_orb)
+         CALL init_interaction_radii_orb_basis(basis_set_AO(ikind)%gto_basis_set, ri_data%eps_pgf_orb)
          CALL get_gto_basis_set(basis_set_AO(ikind)%gto_basis_set, kind_radius=RI_range)
          ri_data%kp_RI_range = MAX(RI_range, ri_data%kp_RI_range)
 
@@ -4330,8 +4329,6 @@ SUBROUTINE get_kp_and_ri_images(ri_data, qs_env)
       IF (ri_data%unit_nr > 0) THEN
          WRITE (ri_data%unit_nr, FMT="(/T3,A,I29)") &
             "KP-HFX_RI_INFO| Number of RI-KP parallel groups:", ngroups
-         WRITE (ri_data%unit_nr, FMT="(T3,A,F35.3)") &
-            "KP-HFX_RI_INFO| RI basis extension factor:", fact
          WRITE (ri_data%unit_nr, FMT="(T3,A,F31.3,A)") &
             "KP-HFX_RI_INFO| RI basis extension radius:", ri_data%kp_RI_range*angstrom, " Ang"
          WRITE (ri_data%unit_nr, FMT="(T3,A,F12.3,A, F6.3, A)") &

src/input_cp2k_hfx.F

@@ -484,7 +484,9 @@ SUBROUTINE create_hf_ri_section(section)
 
       CPASSERT(.NOT. ASSOCIATED(section))
       CALL section_create(section, __LOCATION__, name="RI", &
-                          description="Parameters for RI method in HFX (experimental, forces not yet implemented).")
+                          description="Parameters for RI methods in HFX, including RI-HFXk with "// &
+                          "k-point sampling. All keywords relevant to RI-HFXk have an "// &
+                          "alias starting with KP_")
 
       CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
                           description="controls the activation of RI", &
@@ -495,7 +497,8 @@ SUBROUTINE create_hf_ri_section(section)
       CALL keyword_release(keyword)
 
       CALL keyword_create(keyword, __LOCATION__, name="EPS_FILTER", &
-                          description="Filter threshold for DBCSR tensor contraction.", &
+                          description="Filter threshold for DBT tensor contraction.", &
+                          variants=(/"KP_EPS_FILTER"/), &
                           default_r_val=1.0E-09_dp)
       CALL section_add_keyword(section, keyword)
       CALL keyword_release(keyword)
@@ -524,6 +527,7 @@ SUBROUTINE create_hf_ri_section(section)
       CALL keyword_create(keyword, __LOCATION__, name="OMEGA", &
                           description="The range parameter for the short range operator (in 1/a0). "// &
                           "Default is OMEGA from INTERACTION_POTENTIAL. ", &
+                          variants=(/"KP_OMEGA"/), &
                           default_r_val=0.0_dp, &
                           repeats=.FALSE.)
       CALL section_add_keyword(section, keyword)
@@ -532,6 +536,7 @@ SUBROUTINE create_hf_ri_section(section)
       CALL keyword_create(keyword, __LOCATION__, name="CUTOFF_RADIUS", &
                           description="The cutoff radius (in Angstroms) for the truncated Coulomb operator. "// &
                           "Default is CUTOFF_RADIUS from INTERACTION_POTENTIAL. ", &
+                          variants=(/"KP_CUTOFF_RADIUS"/), &
                           default_r_val=0.0_dp, &
                           repeats=.FALSE., &
                           unit_str="angstrom")
@@ -578,22 +583,6 @@ SUBROUTINE create_hf_ri_section(section)
       CALL section_add_keyword(section, keyword)
       CALL keyword_release(keyword)
 
-      CALL keyword_create(keyword, __LOCATION__, name="KP_RI_EXTENSION_FACTOR", &
-                          variants=s2a("RI_EXTENSION_FACTOR", "RI_EXT", "RI_EXT_FACT", "KP_RI_EXT", &
-                                       "KP_RI_EXT_FACT", "KP_RI_BASIS_EXT", "RI_BASIS_EXT"), &
-                          description="In KP-RI-HFX, each atom has its own local RI basis. The RI "// &
-                          "basis is defined by a sphere of radius R centered on the atom, "// &
-                          "whereby all neighboring atoms within that sphere contribute their "// &
-                          "RI basis elements. The radius of that sphere is calculated based "// &
-                          "on the systems' most diffuse orbital PGF (with exponant alpha), such "// &
-                          "that EPS_PGF_ORB * KP_RI_EXTENSION_FACTOR  = exp(-alpha*R^2). "// &
-                          "The default value of 1.0 is safe. More accurate results can be "// &
-                          "obtained with a value < 1.0, at greated computational cost.", &
-                          default_r_val=1.0_dp, &
-                          repeats=.FALSE.)
-      CALL section_add_keyword(section, keyword)
-      CALL keyword_release(keyword)
-
       CALL keyword_create(keyword, __LOCATION__, name="KP_RI_BUMP_FACTOR", &
                           variants=s2a("RI_BUMP", "BUMP", "BUMP_FACTOR"), &
                           description="In KP-RI-HFX, the extended RI basis set has a bump radius. "// &
@@ -614,6 +603,7 @@ SUBROUTINE create_hf_ri_section(section)
                           "Coulomb operator cannot be used in periodic systems.", &
                           usage="OPERATOR {string}", &
                           repeats=.FALSE., &
+                          variants=(/"KP_RI_METRIC"/), &
                           default_i_val=0, &
                           enum_c_vals=s2a("HFX", "COULOMB", "IDENTITY", "TRUNCATED", "SHORTRANGE"), &
                           enum_desc=s2a("Same as HFX operator", &
@@ -677,6 +667,7 @@ SUBROUTINE create_hf_ri_section(section)
 
       CALL keyword_create(keyword, __LOCATION__, name="EPS_PGF_ORB", &
                           description="Sets precision of the integral tensors.", &
+                          variants=(/"KP_EPS_PGF_ORB"/), &
                           default_r_val=1.0E-5_dp)
       CALL section_add_keyword(section, keyword)
       CALL keyword_release(keyword)