Merge pull request #3 from sanshar/fix_icmpspt

Fix for uncontracted part of icmpspt
sanshar · May 25, 2020 · dad1a74 · dad1a74
2 parents 153bd69 + c2fd787
commit dad1a74
Showing 1 changed file with 13 additions and 4 deletions.
diff --git a/modules/ResponseTheory/sweepResponse.C b/modules/ResponseTheory/sweepResponse.C
@@ -266,11 +266,17 @@ void SpinAdapted::SweepResponse::BlockAndDecimate (SweepParams &sweepParams, Sta
   }
   pout << "**** STACK MEMORY REMAINING before renormalization***** "<<1.0*(Stackmem[0].size-Stackmem[0].memused)*sizeof(double)/1.e9<<" GB"<<endl;
 
+  double noise_resp1 = 0;
+  double noise_resp2 = 0;
+  if (dmrginp.calc_type() != RESPONSEAAAV && dmrginp.calc_type() != RESPONSEAAAC) {
+    noise_resp1 = sweepParams.get_noise();
+    noise_resp2 = sweepParams.get_additional_noise();
+  }
   newSystem.RenormaliseFrom (sweepParams.set_lowest_energy(), sweepParams.set_lowest_energy_spins(),
 			     sweepParams.set_lowest_error(), rotatematrix, 
 			     sweepParams.get_keep_states(), sweepParams.get_keep_qstates(), 
 			     sweepParams.get_davidson_tol(), big, sweepParams.get_guesstype(), 
-			     sweepParams.get_noise(), sweepParams.get_additional_noise(), //noise 
+			     noise_resp1, noise_resp2, //noise
 			     sweepParams.get_onedot(), system, systemDot, environment, 
 			     dot_with_sys, useSlater, sweepParams.get_sweep_iter(), targetState, 
 			     lowerStates, &bratracedMatrix);
@@ -279,12 +285,15 @@ void SpinAdapted::SweepResponse::BlockAndDecimate (SweepParams &sweepParams, Sta
 
   p1out <<"\t\t\t Performing Renormalization "<<endl;
 
-  //rotatematrix.resize(0);
+  if (dmrginp.calc_type() == RESPONSEAAAV || dmrginp.calc_type() == RESPONSEAAAC)
+    rotatematrix.resize(0);
   pout << "**** STACK MEMORY REMAINING before renormalization***** "<<1.0*(Stackmem[0].size-Stackmem[0].memused)*sizeof(double)/1.e9<<" GB"<<endl;
 
   if(mpigetrank() == 0) {
-    //ScaleAdd(sweepParams.get_noise()*(max(1.e-5, trace(branoiseMatrix))), branoiseMatrix, bratracedMatrix);
-    //sweepParams.set_lowest_error() = makeRotateMatrix(bratracedMatrix, rotatematrix, sweepParams.get_keep_states(), sweepParams.get_keep_qstates());
+    if (dmrginp.calc_type() == RESPONSEAAAV || dmrginp.calc_type() == RESPONSEAAAC) {
+      ScaleAdd(sweepParams.get_noise()*(max(1.e-5, trace(branoiseMatrix))), branoiseMatrix, bratracedMatrix);
+      sweepParams.set_lowest_error() = makeRotateMatrix(bratracedMatrix, rotatematrix, sweepParams.get_keep_states(), sweepParams.get_keep_qstates());
+    }
     bratracedMatrix.deallocate();
   }
   branoiseMatrix.deallocate();