Merge pull request #3474 from quantumsteve/afqmc_override

AFQMC: add override keyword where appropriate

src/AFQMC/Estimators/BackPropagatedEstimator.hpp

@@ -136,9 +136,9 @@ class BackPropagatedEstimator : public EstimatorBase
 
   ~BackPropagatedEstimator() {}
 
-  void accumulate_step(WalkerSet& wset, std::vector<ComplexType>& curData) {}
+  void accumulate_step(WalkerSet& wset, std::vector<ComplexType>& curData) override {}
 
-  void accumulate_block(WalkerSet& wset)
+  void accumulate_block(WalkerSet& wset) override
   {
     // MAM: BP will not work as written if steps in execute don't sync with steps in BP.
     //      Maybe keep track of which steps in nback_prop_steps have been done
@@ -251,13 +251,13 @@ class BackPropagatedEstimator : public EstimatorBase
     }
   }
 
-  void tags(std::ofstream& out)
+  void tags(std::ofstream& out) override
   {
     if (writer)
       out << "BP_timer ";
   }
 
-  void print(std::ofstream& out, hdf_archive& dump, WalkerSet& wset)
+  void print(std::ofstream& out, hdf_archive& dump, WalkerSet& wset) override
   {
     // I doubt we will ever collect a billion blocks of data.
     if (writer)

src/AFQMC/Estimators/BasicEstimator.h

@@ -90,7 +90,7 @@ class BasicEstimator : public EstimatorBase
 
   ~BasicEstimator() {}
 
-  void accumulate_block(WalkerSet& wset) {}
+  void accumulate_block(WalkerSet& wset) override {}
 
 
   //  curData:
@@ -101,7 +101,7 @@ class BasicEstimator : public EstimatorBase
   //  4: 1/nW * sum_i abs(<psi_T|phi_i>)
   //  5: nW                          (total number of walkers)
   //  6: "healthy" nW                (total number of "healthy" walkers)
-  void accumulate_step(WalkerSet& wset, std::vector<ComplexType>& curData)
+  void accumulate_step(WalkerSet& wset, std::vector<ComplexType>& curData) override
   {
     ncalls++;
     if (nwfacts > 0)
@@ -129,7 +129,7 @@ class BasicEstimator : public EstimatorBase
     nwalk_good += static_cast<int>(std::floor(curData[6].real()));
   }
 
-  void tags(std::ofstream& out)
+  void tags(std::ofstream& out) override
   {
     if (writer)
     {
@@ -145,15 +145,15 @@ class BasicEstimator : public EstimatorBase
     }
   }
 
-  void tags_timers(std::ofstream& out)
+  void tags_timers(std::ofstream& out) override
   {
     if (writer)
       if (timers)
         out << "PseudoEnergy_t vHS_t vbias_t G_t Propagate_t Energy_comm_t vHS_comm_t X_t popC_t ortho_t setup_t "
                "extra_t Block_t ";
   }
 
-  void print(std::ofstream& out, hdf_archive& dump, WalkerSet& wset)
+  void print(std::ofstream& out, hdf_archive& dump, WalkerSet& wset) override
   {
     data[0] = enume.real() / ncalls;
     data[1] = edeno.real() / ncalls;
@@ -185,7 +185,7 @@ class BasicEstimator : public EstimatorBase
     ovlp       = 0;
   }
 
-  void print_timers(std::ofstream& out)
+  void print_timers(std::ofstream& out) override
   {
     if (writer)
     {
@@ -217,9 +217,9 @@ class BasicEstimator : public EstimatorBase
     }
   }
 
-  double getEloc() { return data[0] / data[1]; }
+  double getEloc() override { return data[0] / data[1]; }
 
-  double getEloc_step() { return data2[0] / data2[1]; }
+  double getEloc_step() override { return data2[0] / data2[1]; }
 
 
 private:

src/AFQMC/Estimators/EnergyEstimator.h

@@ -52,9 +52,9 @@ class EnergyEstimator : public EstimatorBase
 
   ~EnergyEstimator() {}
 
-  void accumulate_step(WalkerSet& wlks, std::vector<ComplexType>& curData) {}
+  void accumulate_step(WalkerSet& wlks, std::vector<ComplexType>& curData) override {}
 
-  void accumulate_block(WalkerSet& wset)
+  void accumulate_block(WalkerSet& wset) override
   {
     ScopedTimer local_timer(AFQMCTimers[energy_timer]);
     size_t nwalk = wset.size();
@@ -101,7 +101,7 @@ class EnergyEstimator : public EstimatorBase
     }
   }
 
-  void tags(std::ofstream& out)
+  void tags(std::ofstream& out) override
   {
     if (TG.Global().root())
     {
@@ -117,7 +117,7 @@ class EnergyEstimator : public EstimatorBase
     }
   }
 
-  void print(std::ofstream& out, hdf_archive& dump, WalkerSet& wset)
+  void print(std::ofstream& out, hdf_archive& dump, WalkerSet& wset) override
   {
     if (TG.Global().root())
     {

src/AFQMC/Estimators/MixedRDMEstimator.h

@@ -80,9 +80,9 @@ class MixedRDMEstimator : public EstimatorBase
 
   ~MixedRDMEstimator() {}
 
-  void accumulate_step(WalkerSet& wset, std::vector<ComplexType>& curData) {}
+  void accumulate_step(WalkerSet& wset, std::vector<ComplexType>& curData) override {}
 
-  void accumulate_block(WalkerSet& wset)
+  void accumulate_block(WalkerSet& wset) override
   {
     // check to see whether we should be accumulating estimates.
     CMatrix_ref OneRDM(DMBuffer.data(), {dm_dims.first, dm_dims.second});
@@ -108,9 +108,9 @@ class MixedRDMEstimator : public EstimatorBase
     iblock++;
   }
 
-  void tags(std::ofstream& out) {}
+  void tags(std::ofstream& out) override {}
 
-  void print(std::ofstream& out, hdf_archive& dump, WalkerSet& wset)
+  void print(std::ofstream& out, hdf_archive& dump, WalkerSet& wset) override
   {
     // I doubt we will ever collect a billion blocks of data.
     int n_zero = 9;

src/AFQMC/Numerics/detail/CUDA/Kernels/inplace_cast.cu

@@ -14,6 +14,7 @@
 
 #include <cassert>
 #include <complex>
+#include <type_traits>
 #include <cuda.h>
 #include <thrust/complex.h>
 #include <cuda_runtime.h>
@@ -59,10 +60,10 @@ __global__ void kernel_inplace_cast(Size n, thrust::complex<T>* A, thrust::compl
     ni = n - 1 - ni;
     for (Size i = 0; i < n; i += nb, ni -= nb)
     {
-      if (ni >= 0)
+      if (std::is_unsigned<Size>::value || ni >= 0)
         Bi = static_cast<thrust::complex<Q>>(*(A + ni));
       __syncthreads();
-      if (ni >= 0)
+      if (std::is_unsigned<Size>::value || ni >= 0)
         *(B + ni) = Bi;
       //      __syncthreads();
     }