QS: Add scaling factor for the rVV10 dispersion correction (#1226)

cp2k · Dec 17, 2020 · 6e2783a · 6e2783a
1 parent f213cf7
commit 6e2783a
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Showing 5 changed files with 12 additions and 3 deletions.
diff --git a/src/input_cp2k_xc.F b/src/input_cp2k_xc.F
@@ -1118,6 +1118,12 @@ SUBROUTINE create_vdw_potential_section(section)
                           type_of_var=real_t, default_r_vals=(/6.3_dp, 0.0093_dp/), n_var=2)
       CALL section_add_keyword(subsection, keyword)
       CALL keyword_release(keyword)
+      CALL keyword_create(keyword, __LOCATION__, name="SCALE", &
+                          description="Scales the energy contribution of the rVV10 functional", &
+                          usage="SCALE 1.0", &
+                          type_of_var=real_t, default_r_val=1.0_dp)
+      CALL section_add_keyword(subsection, keyword)
+      CALL keyword_release(keyword)
 
       CALL section_add_subsection(section, subsection)
       CALL section_release(subsection)

diff --git a/src/qs_dispersion_nonloc.F b/src/qs_dispersion_nonloc.F
@@ -430,6 +430,7 @@ SUBROUTINE calculate_dispersion_nonloc(vxc_rho, rho_r, rho_g, edispersion, &
          END SELECT
       END IF
       CALL mp_sum(Ec_nl, para_env%group)
+      IF (nl_type == vdw_nl_RVV10) Ec_nl = Ec_nl*dispersion_env%scale_rvv10
       edispersion = Ec_nl
 
       IF (energy_only) THEN
@@ -476,8 +477,8 @@ SUBROUTINE calculate_dispersion_nonloc(vxc_rho, rho_r, rho_g, edispersion, &
          END IF
          SELECT CASE (nl_type)
          CASE (vdw_nl_RVV10)
-            potential(:) = 0.5_dp*potential(:) + beta
-            hpot(:) = 0.5_dp*hpot(:)
+            potential(:) = (0.5_dp*potential(:) + beta)*dispersion_env%scale_rvv10
+            hpot(:) = 0.5_dp*dispersion_env%scale_rvv10*hpot(:)
          END SELECT
          CALL pw_pool_create_pw(pw_pool, vxc_r, use_data=REALDATA3D, in_space=REALSPACE)
          DO i = 1, 3

diff --git a/src/qs_dispersion_types.F b/src/qs_dispersion_types.F
@@ -71,7 +71,7 @@ MODULE qs_dispersion_types
       REAL(KIND=dp)                          :: kgc8 !s8 scaling parameter
       !vdW-DF variables
       REAL(KIND=dp)                          :: pw_cutoff
-      REAL(KIND=dp)                          :: b_value, c_value !parameters for the rVV10 functional
+      REAL(KIND=dp)                          :: b_value, c_value, scale_rvv10 !parameters for the rVV10 functional
       INTEGER                                :: nqs, nr_points
       !! The number of q points and radial points
       !! used in generating the kernel phi(q1*r, q2*r)

diff --git a/src/qs_dispersion_utils.F b/src/qs_dispersion_utils.F
@@ -174,6 +174,7 @@ SUBROUTINE qs_dispersion_env_set(dispersion_env, xc_section)
          CALL section_vals_val_get(nl_section, "TYPE", i_val=dispersion_env%nl_type)
          CALL section_vals_val_get(nl_section, "CUTOFF", r_val=dispersion_env%pw_cutoff)
          CALL section_vals_val_get(nl_section, "PARAMETERS", r_vals=params)
+         CALL section_vals_val_get(nl_section, "SCALE", r_val=dispersion_env%scale_rvv10)
          dispersion_env%b_value = params(1)
          dispersion_env%c_value = params(2)
       END IF

diff --git a/tests/QS/regtest-hybrid-4/wB97X-V.inp b/tests/QS/regtest-hybrid-4/wB97X-V.inp
@@ -52,6 +52,7 @@
            VERBOSE_OUTPUT
            KERNEL_FILE_NAME rVV10_kernel_table.dat
            CUTOFF 40
+           SCALE 1.0
          &END NON_LOCAL
       &END vdW_POTENTIAL
    &END XC