Changeset a8961d for src/Fragmentation/Summation

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/Fragmentation/Summation/Containers/FragmentationLongRangeResults.cpp (modified) (3 diffs)

src/Fragmentation/Summation/Containers/FragmentationLongRangeResults.cpp

@@ -121 +121 @@
         Result_perIndexSet_Grid);
 
-    // multiply each short-range potential with the respective charge
+    // multiply each short-range e-e potential with the respective charge
     std::map<JobId_t,MPQCData>::const_iterator mpqciter = fragmentData.begin();
     std::map<JobId_t,VMGData>::iterator vmgiter = longrangeData.begin();
@@ -214 +214 @@
 #endif
 
-      // then, we obtain the e-n+n-n full solution in the same way
+      // then, we obtain the n-n full solution directly
       double nuclei_solution_energy = fullsolutionData[level-1].nuclei_long;
       double nuclei_short_range_energy =
@@ -229 +229 @@
       electron_solution_energy *= .5;
       electron_short_range_energy *= .5;
-
-      // At last, we subtract e-n from n-n+e-n for full solution and short-range
-      // correction.
-      nuclei_solution_energy -= both_solution_energy;
-      nuclei_short_range_energy -= both_short_range_energy;
 
       VMGDataLongRangeMap_t instance;