Merge branch 'release-0.9'

CHANGELOG.rst

@@ -3,6 +3,23 @@ Change Log
 ==========
 
 
+0.9
+===
+
+Added
+-----
+
+* Implementation of revised damping parameters as desribed in
+  D. G. A. Smith, L. A. Burns, K. Patkowski, and C. D. Sherrill
+  J. Phys. Chem. Lett., 2016, 7, pp 2197–2203.
+  (Functionality should correspond to V3.2 Rev 0 of original dftd3 code.)
+
+Fixed
+-----
+
+* Routine dftd3_pbc_dispersion delivers now correct stress tensor.
+
+
 0.1
 ===
 

README.rst

@@ -17,6 +17,9 @@ split into two parts:
 * Additional extensions which are necessary for the command line tool DFTD3 and
   the command line tool itself.
 
+* Updated dftd3 code to include refitted/modified zero- and BJ-damped D3
+  versions of Sherrill and coworkers (-bjm and -zerom)
+  (Functionality corresponds to V3.2 Rev0)
 
 Compilation
 ===========

lib/api.f90

@@ -215,7 +215,7 @@ end subroutine dftd3_dispersion
   !!
   !! \param coords  Coordinates of the atoms in atomic units. Shape: [3, nAtom].
   !! \param izp  Atomic number of each atom. Shape: [nAtom]. You can determine
-  !!    the atomic number using the get_atomic_number() function.
+  !!     the atomic number using the get_atomic_number() function.
   !! \param latvecs  Lattice vectors in atomic units. Shape: [3, 3].
   !! \param disp  Calculated dispersion energy in atomic units.
   !! \param grads  Calculated gradiens in atomic units, if present.
@@ -271,6 +271,10 @@ subroutine dftd3_pbc_dispersion(this, coords, izp, latvecs, disp, grads, &
         & 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 subroutine dftd3_pbc_dispersion