RPA: Introduce scaling factor

cp2k · Nov 25, 2019 · 42f2b12 · 42f2b12
1 parent 4a2acb8
commit 42f2b12
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Showing 4 changed files with 16 additions and 0 deletions.
diff --git a/src/input_cp2k_mp2.F b/src/input_cp2k_mp2.F
@@ -648,6 +648,15 @@ SUBROUTINE create_ri_rpa(section)
       CALL section_add_keyword(section, keyword)
       CALL keyword_release(keyword)
 
+      CALL keyword_create( &
+         keyword, __LOCATION__, &
+         name="SCALE_RPA", &
+         description="Scales RPA energy contributions (RPA, AXK).", &
+         usage="SCALE_RPA 1.0", &
+         default_r_val=1.0_dp)
+      CALL section_add_keyword(section, keyword)
+      CALL keyword_release(keyword)
+
       ! here we generate a hfx subsection to use in the case EXX has to be computed after RPA
       CALL create_hfx_section(subsection)
       CALL section_add_subsection(section, subsection)

diff --git a/src/mp2.F b/src/mp2.F
@@ -672,6 +672,10 @@ SUBROUTINE mp2_main(qs_env, calc_forces)
          CALL mp2_gpw_main(qs_env, mp2_env, Emp2, Emp2_Cou, Emp2_EX, Emp2_S, Emp2_T, &
                            mos_mp2, para_env, unit_nr, calc_forces, calc_ex, do_ri_rpa=.TRUE.)
 
+         ! Scale energy contributions
+         Emp2 = Emp2*mp2_env%ri_rpa%scale_rpa
+         mp2_env%ri_rpa%ener_axk = mp2_env%ri_rpa%ener_axk*mp2_env%ri_rpa%scale_rpa
+
       CASE (ri_mp2_laplace)
          ! perform RI-SOS-Laplace-MP2 energy calculation, most part of the code in common
          ! with the RI-RPA part

diff --git a/src/mp2_setup.F b/src/mp2_setup.F
@@ -120,6 +120,8 @@ SUBROUTINE read_mp2_section(input, mp2_env)
                                 l_val=mp2_env%ri_rpa%do_admm)
       CALL section_vals_val_get(mp2_section, "RI_RPA%RI_G0W0", &
                                 l_val=mp2_env%ri_rpa%do_ri_g0w0)
+      CALL section_vals_val_get(mp2_section, "RI_RPA%SCALE_RPA", &
+                                r_val=mp2_env%ri_rpa%scale_rpa)
 
       CALL section_vals_val_get(mp2_section, "RI_RPA%AXK", &
                                 l_val=mp2_env%ri_rpa%do_ri_axk)

diff --git a/src/mp2_types.F b/src/mp2_types.F
@@ -111,6 +111,7 @@ MODULE mp2_types
       REAL(KIND=dp)            :: ener_axk
       REAL(KIND=dp)            :: rse_corr_diag
       REAL(KIND=dp)            :: rse_corr
+      REAL(KIND=dp)            :: scale_rpa
    END TYPE
 
    TYPE ri_rpa_im_time_util