Changeset a8961d for src/Jobs/InterfaceVMGJob.cpp

Timestamp:

Jun 21, 2017, 8:01:27 AM (8 years ago)

Author:

Frederik Heber <frederik.heber@…>

Branches:

IndependentFragmentGrids_Sole_NN_Calculation

Parents:

3fb9ab

git-author:

Frederik Heber <heber@…> (08/19/16 05:27:39)

git-committer:

Frederik Heber <frederik.heber@…> (06/21/17 08:01:27)

Message:

Fixing long-range energy calculations and contribution summation.

• we now calculate e-e+e-n and n-n separately. From the sampled_potential we recover e-e, and vmg delivers e-n. The second calculation yields n-n.
• we need to sum forces from electronic contribution and from second run with nuclei contribution.
• we need to sum the potentials for later fitting partial charges.

File:

• src/Jobs/InterfaceVMGJob.cpp (modified) (2 diffs)

src/Jobs/InterfaceVMGJob.cpp

@@ -116 +116 @@
 
   Grid& grid = multigrid(multigrid.MaxLevel());
-  grid.Clear();
-  //grid.ClearBoundary(); // we don't have a boundary under periodic boundary conditions
+//  grid.Clear();
+//  grid.ClearBoundary(); // we don't have a boundary under periodic boundary conditions
 
   // print debugging info on grid size
@@ -393 +393 @@
   comm.PrintOnce(Debug, "E_total*:       %e", e_long + e_short_peak + e_short_spline - e_self);
 
-  returndata.nuclei_long = e_long;
-  returndata.electron_long = e_long;
+  returndata.nuclei_long = e;   // nuclei needs self-energy subtracted, ...
+  returndata.electron_long = e_long;  // charge grid gets only long-range interaction
 
   // calculate residual