Merge pull request #1476 from mmorale3/print_additional_afqmc_estimators

Print additional afqmc estimators

src/AFQMC/Estimators/BackPropagatedEstimator.h

@@ -108,6 +108,8 @@ class BackPropagatedEstimator: public EstimatorBase
 
   void print(std::ofstream& out, hdf_archive& dump, WalkerSet& wset)
   {
+    // I doubt we will ever collect a billion blocks of data.
+    int n_zero = 9;
     if(writer) {
       if(write_metadata) {
         dump.push("Metadata");
@@ -126,8 +128,9 @@ class BackPropagatedEstimator: public EstimatorBase
             DMAverage[i] /= block_size;
           denom_average[0] /= block_size;
           dump.push("BackPropagated");
-          dump.write(DMAverage, "one_rdm_"+std::to_string(iblock));
-          dump.write(denom_average, "one_rdm_denom_"+std::to_string(iblock));
+          std::string padded_iblock = std::string(n_zero-std::to_string(iblock).length(),'0')+std::to_string(iblock);
+          dump.write(DMAverage, "one_rdm_"+padded_iblock);
+          dump.write(denom_average, "one_rdm_denom_"+padded_iblock);
           dump.pop();
           std::fill(DMAverage.begin(), DMAverage.end(), ComplexType(0.0,0.0));
           std::fill(denom_average.begin(), denom_average.end(), ComplexType(0.0,0.0));

src/AFQMC/Estimators/EnergyEstimator.h

@@ -30,10 +30,21 @@ class EnergyEstimator: public EstimatorBase
 
   EnergyEstimator(afqmc::TaskGroup_& tg_, AFQMCInfo info, xmlNodePtr cur,
         Wavefunction& wfn, bool impsamp_=true, bool timer=true):
-            EstimatorBase(info),TG(tg_),wfn0(wfn),importanceSampling(impsamp_)
+            EstimatorBase(info),TG(tg_),wfn0(wfn),importanceSampling(impsamp_),energy_components(false)
   {
 
-    data.resize(2);
+    if(cur != NULL) {
+      ParameterSet m_param;
+      std::string print_components;
+      m_param.add(print_components, "print_components", "str::string");
+      m_param.put(cur);
+      if(print_components == "true" || print_components == "yes") {
+        energy_components = true;
+      } else {
+        energy_components = false;
+      }
+    }
+    data.resize(5);
   }
 
   ~EnergyEstimator() {}
@@ -60,7 +71,7 @@ class EnergyEstimator: public EstimatorBase
       wset.getProperty(WEIGHT,wprop[0]);  
       wset.getProperty(OVLP,wprop[1]);  
       wset.getProperty(PHASE,wprop[2]);  
-      data[0] = data[1] = std::complex<double>(0,0);
+      std::fill_n(data.begin(), data.size(), ComplexType(0.0));
       for(int i=0; i<nwalk; i++) {
         if(std::isnan(real(wprop[0][i]))) continue;
         if(importanceSampling) {
@@ -72,6 +83,9 @@ class EnergyEstimator: public EstimatorBase
         if( (!std::isfinite(real(dum))) || (!std::isfinite(real(et*dum))) ) continue;
         data[1] += dum;
         data[0] += et*dum;
+        data[2] += eloc_[i][0]*dum;
+        data[3] += eloc_[i][1]*dum;
+        data[4] += eloc_[i][2]*dum;
       }
       TG.TG_heads().all_reduce_in_place_n(data.begin(),data.size(),std::plus<>());
     }
@@ -85,6 +99,11 @@ class EnergyEstimator: public EstimatorBase
       out<<"EnergyEstim_" <<name <<"_nume_real  EnergyEstim_" <<name <<"_nume_imag "
          <<"EnergyEstim_" <<name <<"_deno_real  EnergyEstim_" <<name <<"_deno_imag "
          <<"EnergyEstim_" <<name <<"_timer ";
+      if(energy_components) {
+        out<<"OneBodyEnergyEstim__nume_real "
+           <<"ECoulEnergyEstim__nume_real "
+           <<"EXXEnergyEstim__nume_real ";
+      }
     }
   }
 
@@ -95,6 +114,9 @@ class EnergyEstimator: public EstimatorBase
       out<< data[0].real()/n << " " << data[0].imag()/n << " "
          << data[1].real()/n << " " << data[1].imag()/n << " "
          <<AFQMCTimers[energy_timer]->get_total() <<" ";
+      if(energy_components) {
+        out<< data[2].real()/n << " " << data[3].real()/n << " " << data[4].real()/n << " ";
+      }
       AFQMCTimers[energy_timer]->reset();
     }
   }
@@ -114,6 +136,7 @@ class EnergyEstimator: public EstimatorBase
   std::vector<std::complex<double> > data;
 
   bool importanceSampling;
+  bool energy_components;
 
 };
 }

src/AFQMC/Estimators/MixedRDMEstimator.h

@@ -88,6 +88,8 @@ class MixedRDMEstimator: public EstimatorBase
 
   void print(std::ofstream& out, hdf_archive& dump, WalkerSet& wset)
   {
+    // I doubt we will ever collect a billion blocks of data.
+    int n_zero = 9;
     if(writer) {
       for(int i = 0; i < DMBuffer.size(); i++)
         DMAverage[i] += DMBuffer[i];
@@ -97,8 +99,9 @@ class MixedRDMEstimator: public EstimatorBase
           DMAverage[i] /= block_size;
         denom_average[0] /= block_size;
         dump.push("Mixed");
-        dump.write(DMAverage, "one_rdm_"+std::to_string(iblock));
-        dump.write(denom_average, "one_rdm_denom_"+std::to_string(iblock));
+        std::string padded_iblock = std::string(n_zero-std::to_string(iblock).length(),'0')+std::to_string(iblock);
+        dump.write(DMAverage, "one_rdm_"+padded_iblock);
+        dump.write(denom_average, "one_rdm_denom_"+padded_iblock);
         dump.pop();
         std::fill(DMAverage.begin(), DMAverage.end(), ComplexType(0.0,0.0));
         std::fill(denom_average.begin(), denom_average.end(), ComplexType(0.0,0.0));

src/AFQMC/Estimators/tests/test_estimators.cpp

@@ -165,8 +165,8 @@ TEST_CASE("reduced_density_matrix", "[estimators]")
       app_error()<<" Error opening estimates.h5. \n";
       APP_ABORT("");
     }
-    reader.read(read_data, "BackPropagated/one_rdm_4");
-    reader.read(denom, "BackPropagated/one_rdm_denom_4");
+    reader.read(read_data, "BackPropagated/one_rdm_000000004");
+    reader.read(denom, "BackPropagated/one_rdm_denom_000000004");
     // Test EstimatorHandler eventually.
     //int NAEA_READ, NAEB_READ, NMO_READ, WALKER_TYPE_READ;
     //reader.read(NAEA_READ, "Metadata/NAEA");