DFT-D3: clock print

PW/src/print_clock_pw.f90

@@ -72,6 +72,11 @@ SUBROUTINE print_clock_pw()
    CALL print_clock( 'vdW_ffts' )
    CALL print_clock( 'vdW_v' )
    CALL print_clock( 'vdW_kernel' ) 
+   CALL print_clock( 'dftd3' )
+   CALL print_clock( 'dftd3:edisp' )
+   CALL print_clock( 'dftd3:three' )
+   CALL print_clock( 'dftd3:ncoor' )
+   CALL print_clock( 'dftd3:gdisp' )
    
    IF (lxdm) THEN
       CALL print_clock('energy_xdm')

dft-d3/api.f90

@@ -242,6 +242,8 @@ contains
     real(wp) :: rtmp3(3)
     integer :: rep_cn(3), rep_vdw(3)
 
+    Call start_clock('dftd3')
+
     if (present(grads) .neqv. present(stress)) then
       write(*,*) "!!! Error in dftd3_pbc_dispersion"
       write(*,*) "Either both grads and stress must be present or none of them"
@@ -268,20 +270,22 @@ contains
         & this%rthr, rep_vdw, this%cn_thr, rep_cn)
     disp = -e6 * this%s6 - e8 * this%s18 - e6abc
 
-    if (.not. present(grads)) then
-      return
-    end if
+    if (present(grads)) then
 
-    grads(:,:) = 0.0_wp
-    call pbcgdisp(max_elem, maxc, natom, coords, izp, this%c6ab, this%mxc, &
-        & r2r4, this%r0ab, rcov, s6, s18, rs6, rs8, rs10, alp6, alp8, alp10, &
-        & this%noabc, this%numgrad, this%version, grads, disp2, gnorm, &
-        & stress, latvecs, rep_vdw, rep_cn, this%rthr, .false., this%cn_thr)
-    ! Note, the stress variable in pbcgdisp contains the *lattice derivatives*
-    ! on return, so it needs to be converted to obtain the stress tensor.
-    stress(:,:) = -matmul(stress, transpose(latvecs))&
-        & / abs(determinant(latvecs))
+       grads(:,:) = 0.0_wp
+       call pbcgdisp(max_elem, maxc, natom, coords, izp, this%c6ab, this%mxc, &
+           & r2r4, this%r0ab, rcov, s6, s18, rs6, rs8, rs10, alp6, alp8, alp10, &
+           & this%noabc, this%numgrad, this%version, grads, disp2, gnorm, &
+           & stress, latvecs, rep_vdw, rep_cn, this%rthr, .false., this%cn_thr)
+       ! Note, the stress variable in pbcgdisp contains the *lattice derivatives*
+       ! on return, so it needs to be converted to obtain the stress tensor.
+       stress(:,:) = -matmul(stress, transpose(latvecs))&
+           & / abs(determinant(latvecs))
     
+    end if 
+
+    Call stop_clock('dftd3')
+
   end subroutine dftd3_pbc_dispersion
 
 

dft-d3/core.f90

@@ -2455,6 +2455,8 @@ contains
     real(wp) dx,dy,dz,r,damp,xn,rr,rco,tau(3)
     real(wp), INTENT(IN) :: crit_cn
 
+    call start_clock('dftd3:ncoor')
+
     do i=1,natoms
       xn=0.0d0
       do iat=1,natoms
@@ -2485,6 +2487,8 @@ contains
       cn(i)=xn
     end do
 
+    call stop_clock('dftd3:ncoor')
+
   end subroutine pbcncoord
 
 
@@ -2520,6 +2524,7 @@ contains
     real(wp) bj_dmp6,bj_dmp8
     real(wp) tmp1,tmp2
 
+    call start_clock('dftd3:edisp')
 
     e6 =0
     e8 =0
@@ -2806,12 +2811,15 @@ contains
 
     end if
 
+    if (.not.noabc) then 
 
-    if (noabc)return
+      ! compute non-additive third-order energy using averaged C6
+      call pbcthreebody(max_elem,xyz,lat,n,iz,rep_cn,crit_cn,&
+          & cc6ab,r0ab,e63)
 
-    ! compute non-additive third-order energy using averaged C6
-    call pbcthreebody(max_elem,xyz,lat,n,iz,rep_cn,crit_cn,&
-        & cc6ab,r0ab,e63)
+    end if 
+
+    call stop_clock('dftd3:edisp')
 
   end subroutine pbcedisp
 
@@ -2841,6 +2849,8 @@ contains
     INTEGER, DIMENSION(3) :: repmin,repmax
     ! REAL(WP) :: time1,time2
 
+    call start_clock('dftd3:three')
+
     counter=0
     eabc=0.0d0
     abcthr=cnthr
@@ -3141,6 +3151,8 @@ contains
 
     end do
 
+    call stop_clock('dftd3:three')
+
   end subroutine pbcthreebody
 
 
@@ -3211,6 +3223,8 @@ contains
     real(wp) abcthr,time1,time2,geomean2,r0av,dc9,dfdmp,dang,ang
     integer,dimension(3) ::repv,repmin,repmax,repmin2,repmax2
 
+    call start_clock('dftd3:gdisp')
+
     ! R^2 cut-off
     rthr=crit_vdw
     abcthr=crit_cn
@@ -4665,6 +4679,8 @@ contains
       write(*,*)'|G(stress)|=',gnorm
     end if
 
+    call stop_clock('dftd3:gdisp')
+
   end subroutine pbcgdisp