using the preferred vdw_corr input wrapper (tentative)

CPV/src/cp_restart_new.f90

@@ -47,6 +47,7 @@ MODULE cp_restart_new
       !
       USE control_flags,            ONLY : gamma_only, force_pairing, trhow, &
                                            tksw, do_makov_payne, smallmem,   &
+                                           do_mbd,                           &
                                            llondon, lxdm, ts_vdw, tfor, tpre
       USE control_flags,            ONLY : lwfpbe0nscf, lwfnscf, lwf ! Lingzhu Kong
       USE constants,                ONLY : e2
@@ -774,7 +775,7 @@ MODULE cp_restart_new
            Hubbard_U, hubba_dum, Hubbard_dum(1,:), Hubbard_dum(2,:), Hubbard_dum(3,:), &
            Hubbard_dum, &
            vdw_corr, scal6, lon_rcut, vdw_isolated)
-      CALL set_vdw_corr (vdw_corr, llondon, ldftd3, ts_vdw, lxdm )
+      CALL set_vdw_corr (vdw_corr, llondon, ldftd3, ts_vdw, do_mbd, lxdm )
       IF ( ldftd3 ) CALL errore('cp_readfile','DFT-D3 not implemented',1)
       !
       lsda_ = output_obj%magnetization%lsda

Modules/set_vdw_corr.f90

@@ -6,17 +6,18 @@
 ! or http://www.gnu.org/copyleft/gpl.txt .
 !
 !
-SUBROUTINE set_vdw_corr ( vdw_corr, llondon, ldftd3, ts_vdw, lxdm )
+SUBROUTINE set_vdw_corr ( vdw_corr, llondon, ldftd3, ts_vdw, do_mdb, lxdm )
   USE io_global, ONLY: stdout
   !
   IMPLICIT NONE
   CHARACTER(LEN=*), INTENT(in) :: vdw_corr
-  LOGICAL, INTENT(out) :: llondon, ldftd3, ts_vdw, lxdm
+  LOGICAL, INTENT(out) :: llondon, ldftd3, ts_vdw, do_mdb, lxdm
   !
 
   llondon= .FALSE.
   ldftd3 = .FALSE.
   ts_vdw = .FALSE.
+  do_mdb = .FALSE.
   lxdm   = .FALSE.
 
   SELECT CASE( TRIM( vdw_corr ) )
@@ -29,6 +30,9 @@ SUBROUTINE set_vdw_corr ( vdw_corr, llondon, ldftd3, ts_vdw, lxdm )
   CASE( 'TS', 'ts', 'ts-vdw', 'ts-vdW', 'tkatchenko-scheffler' )
      ts_vdw = .TRUE.
 
+  CASE( 'MBD', 'mbd', 'many-body-dispersion' )
+     do_mdb = .TRUE.
+
   CASE( 'XDM', 'xdm' )
      lxdm   = .TRUE.
 

PW/src/input.f90

@@ -172,6 +172,7 @@ SUBROUTINE iosys()
                             tq_smoothing_     => tq_smoothing, &
                             tbeta_smoothing_  => tbeta_smoothing, &
                             ts_vdw_           => ts_vdw, &
+                            do_mbd_           => do_mbd, &
                             lecrpa_           => lecrpa, &
                             scf_must_converge_=> scf_must_converge, & 
                             treinit_gvecs_    => treinit_gvecs, &  
@@ -263,6 +264,7 @@ SUBROUTINE iosys()
                                vdw_corr, london, london_s6, london_rcut, london_c6, &
                                london_rvdw, dftd3_threebody, dftd3_version,   &
                                ts_vdw, ts_vdw_isolated, ts_vdw_econv_thr,     &
+                               do_mbd,     &
                                xdm, xdm_a1, xdm_a2, lforcet,                  &
                                one_atom_occupations,                          &
                                esm_bc, esm_efield, esm_w, esm_nfit, esm_a,    &
@@ -1322,7 +1324,7 @@ SUBROUTINE iosys()
   !
   !  VdW CORRECTIONS (SEMI-EMPIRICAL)
   !
-  CALL set_vdw_corr ( vdw_corr, llondon, ldftd3, ts_vdw_, lxdm)
+  CALL set_vdw_corr ( vdw_corr, llondon, ldftd3, ts_vdw_, do_mbd_, lxdm)
   !
   IF ( london ) THEN
      CALL infomsg("iosys","london is obsolete, use ""vdw_corr='grimme-d2'"" instead")
@@ -1339,6 +1341,11 @@ SUBROUTINE iosys()
      vdw_corr='TS'
      ts_vdw_ = .TRUE.
   END IF
+  IF ( do_mbd ) THEN
+     CALL infomsg("iosys","do_mbd is obsolete, use ""vdw_corr='MBD'"" instead")
+     vdw_corr='MBD'
+     do_mbd_ = .TRUE.
+  END IF
   IF ( llondon.AND.lxdm .OR. llondon.AND.ts_vdw_ .OR. lxdm.AND.ts_vdw_ .OR. &
            ldftd3.AND.llondon .OR. ldftd3.AND.lxdm .OR. ldftd3.AND.ts_vdw ) &
      CALL errore("iosys","must choose a unique vdW correction!", 1)

PW/src/pw_restart_new.f90

@@ -68,6 +68,7 @@ MODULE pw_restart_new
                                        lscf, gamma_only, &
                                        tqr, tq_smoothing, tbeta_smoothing, &
                                        noinv, smallmem, &
+                                       do_mbd,          &
                                        llondon, lxdm, ts_vdw, scf_error, n_scf_steps
       USE constants,            ONLY : e2
       USE realus,               ONLY : real_space
@@ -370,7 +371,7 @@ MODULE pw_restart_new
                                    ECUTVCUT = ectuvcut_opt, LOCAL_THR = loc_thr_p )
          END IF 
 
-         empirical_vdw = (llondon .OR. ldftd3 .OR. lxdm .OR. ts_vdw )
+         empirical_vdw = (llondon .OR. ldftd3 .OR. lxdm .OR. ts_vdw .OR. do_mbd )
          dft_is_vdw = dft_is_nonlocc() 
          IF ( dft_is_vdw .OR. empirical_vdw ) THEN 
             ALLOCATE (vdw_obj)
@@ -409,6 +410,13 @@ MODULE pw_restart_new
                     ts_vdw_isolated_pt => ts_vdw_isolated_
                     ts_vdw_econv_thr_ = vdw_econv_thr
                     ts_vdw_econv_thr_pt => ts_vdw_econv_thr_
+                ELSE IF ( do_mbd ) THEN
+                    ! FIXME
+                    !dispersion_energy_term = 2._DP * EtsvdW/e2
+                    !ts_vdw_isolated_ = vdw_isolated
+                    !ts_vdw_isolated_pt => ts_vdw_isolated_
+                    !ts_vdw_econv_thr_ = vdw_econv_thr
+                    !ts_vdw_econv_thr_pt => ts_vdw_econv_thr_
                 END IF
             ELSE
                 vdw_corr_ = 'none'
@@ -1089,7 +1097,7 @@ MODULE pw_restart_new
            Hubbard_U, Hubbard_U_back, Hubbard_J0, Hubbard_alpha, Hubbard_beta, Hubbard_J, &
            vdw_corr, scal6, lon_rcut, vdw_isolated )
       !! More DFT initializations
-      CALL set_vdw_corr ( vdw_corr, llondon, ldftd3, ts_vdw, lxdm )
+      CALL set_vdw_corr ( vdw_corr, llondon, ldftd3, ts_vdw, do_mbd, lxdm )
       CALL enforce_input_dft ( dft_name, .TRUE. )
       IF ( dft_is_hybrid() ) THEN
          ecutvcut=ecutvcut*e2