Merge pull request #5168 from prckent/bettergradcheck

Remove erroneous gradient check
QMCPACK · Sep 17, 2024 · 34fb7dd · 34fb7dd
2 parents 98ae91d + c0fab4a
commit 34fb7dd
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Showing 3 changed files with 0 additions and 29 deletions.
diff --git a/src/QMCWaveFunctions/Fermion/DiracDeterminant.cpp b/src/QMCWaveFunctions/Fermion/DiracDeterminant.cpp
@@ -136,7 +136,6 @@ typename DiracDeterminant<DU_TYPE>::GradType DiracDeterminant<DU_TYPE>::evalGrad
   invRow_id = WorkingIndex;
   updateEng.getInvRow(psiM, WorkingIndex, invRow);
   GradType g = simd::dot(invRow.data(), dpsiM[WorkingIndex], invRow.size());
-  assert(checkG(g));
   return g;
 }
 

diff --git a/src/QMCWaveFunctions/Fermion/DiracDeterminantBase.h b/src/QMCWaveFunctions/Fermion/DiracDeterminantBase.h
@@ -189,22 +189,6 @@ class DiracDeterminantBase : public WaveFunctionComponent
   ValueMatrix dummy_vmt;
 #endif
 
-  static bool checkG(const GradType& g)
-  {
-#if !defined(NDEBUG)
-    auto g_mag = std::abs(dot(g, g));
-    if (qmcplusplus::isnan(g_mag))
-      throw std::runtime_error("gradient of NaN");
-    if (qmcplusplus::isinf(g_mag))
-      throw std::runtime_error("gradient of inf");
-    if (g_mag < std::abs(std::numeric_limits<RealType>::epsilon()))
-    {
-      std::cerr << "evalGrad gradient is " << g[0] << ' ' << g[1] << ' ' << g[2] << '\n';
-      throw std::runtime_error("gradient of zero");
-    }
-#endif
-    return true;
-  }
 };
 
 } // namespace qmcplusplus

diff --git a/src/QMCWaveFunctions/Fermion/DiracDeterminantBatched.cpp b/src/QMCWaveFunctions/Fermion/DiracDeterminantBatched.cpp
@@ -177,7 +177,6 @@ typename DiracDeterminantBatched<PL, VT, FPVT>::Grad DiracDeterminantBatched<PL,
   ScopedTimer local_timer(RatioTimer);
   const int WorkingIndex = iat - FirstIndex;
   Grad g                 = simd::dot(psiMinv_[WorkingIndex], dpsiM[WorkingIndex], NumOrbitals);
-  assert(checkG(g));
   return g;
 }
 
@@ -209,11 +208,6 @@ void DiracDeterminantBatched<PL, VT, FPVT>::mw_evalGrad(const RefVectorWithLeade
 
   UpdateEngine::mw_evalGrad(engine_list, wfc_leader.mw_res_handle_.getResource().engine_rsc, mw_res.psiMinv_refs,
                             dpsiM_row_list, WorkingIndex, grad_now);
-
-#ifndef NDEBUG
-  for (int iw = 0; iw < nw; iw++)
-    checkG(grad_now[iw]);
-#endif
 }
 
 template<PlatformKind PL, typename VT, typename FPVT>
@@ -227,7 +221,6 @@ typename DiracDeterminantBatched<PL, VT, FPVT>::Grad DiracDeterminantBatched<PL,
   const int WorkingIndex = iat - FirstIndex;
   Grad g                 = simd::dot(psiMinv_[WorkingIndex], dpsiM[WorkingIndex], NumOrbitals);
   ComplexType spin_g     = simd::dot(psiMinv_[WorkingIndex], dspin_psiV.data(), NumOrbitals);
-  assert(checkG(g));
   spingrad += spin_g;
   return g;
 }
@@ -286,11 +279,6 @@ void DiracDeterminantBatched<PL, VT, FPVT>::mw_evalGradWithSpin(
   UpdateEngine::mw_evalGradWithSpin(engine_list, wfc_leader.mw_res_handle_.getResource().engine_rsc,
                                     mw_res.psiMinv_refs, dpsiM_row_list, mw_dspin, WorkingIndex, grad_now,
                                     spingrad_now);
-
-#ifndef NDEBUG
-  for (int iw = 0; iw < nw; iw++)
-    checkG(grad_now[iw]);
-#endif
 }
 
 template<PlatformKind PL, typename VT, typename FPVT>