From 105a3b388ab628386fa7fd4796a0c70d7e65df9d Mon Sep 17 00:00:00 2001
From: Ye Luo <yeluo@anl.gov>
Date: Fri, 11 Oct 2024 17:37:45 -0500
Subject: [PATCH 1/2] Keep positions in ST.

---
 .../BsplineFactory/SplineC2ROMPTarget.cpp        | 16 ++++++++--------
 1 file changed, 8 insertions(+), 8 deletions(-)

diff --git a/src/QMCWaveFunctions/BsplineFactory/SplineC2ROMPTarget.cpp b/src/QMCWaveFunctions/BsplineFactory/SplineC2ROMPTarget.cpp
index 482be8b664..0ae14e55cd 100644
--- a/src/QMCWaveFunctions/BsplineFactory/SplineC2ROMPTarget.cpp
+++ b/src/QMCWaveFunctions/BsplineFactory/SplineC2ROMPTarget.cpp
@@ -288,7 +288,7 @@ void SplineC2ROMPTarget<ST>::mw_evaluateDetRatios(const RefVectorWithLeader<SPOS
   for (const VirtualParticleSet& VP : vp_list)
     mw_nVP += VP.getTotalNum();
 
-  const size_t packed_size = nw * sizeof(ValueType*) + mw_nVP * (6 * sizeof(TT) + sizeof(int));
+  const size_t packed_size = nw * sizeof(ValueType*) + mw_nVP * (6 * sizeof(ST) + sizeof(int));
   det_ratios_buffer_H2D.resize(packed_size);
 
   // pack invRow_ptr_list to det_ratios_buffer_H2D
@@ -297,9 +297,9 @@ void SplineC2ROMPTarget<ST>::mw_evaluateDetRatios(const RefVectorWithLeader<SPOS
     ptr_buffer[iw] = invRow_ptr_list[iw];
 
   // pack particle positions
-  auto* pos_ptr = reinterpret_cast<TT*>(det_ratios_buffer_H2D.data() + nw * sizeof(ValueType*));
+  auto* pos_ptr = reinterpret_cast<ST*>(det_ratios_buffer_H2D.data() + nw * sizeof(ValueType*));
   auto* ref_id_ptr =
-      reinterpret_cast<int*>(det_ratios_buffer_H2D.data() + nw * sizeof(ValueType*) + mw_nVP * 6 * sizeof(TT));
+      reinterpret_cast<int*>(det_ratios_buffer_H2D.data() + nw * sizeof(ValueType*) + mw_nVP * 6 * sizeof(ST));
   size_t iVP = 0;
   for (size_t iw = 0; iw < nw; iw++)
   {
@@ -353,14 +353,14 @@ void SplineC2ROMPTarget<ST>::mw_evaluateDetRatios(const RefVectorWithLeader<SPOS
 
         auto* restrict offload_scratch_iat_ptr = offload_scratch_ptr + spline_padded_size * iat;
         auto* restrict psi_iat_ptr             = results_scratch_ptr + sposet_padded_size * iat;
-        auto* ref_id_ptr = reinterpret_cast<int*>(buffer_H2D_ptr + nw * sizeof(ValueType*) + mw_nVP * 6 * sizeof(TT));
+        auto* ref_id_ptr = reinterpret_cast<int*>(buffer_H2D_ptr + nw * sizeof(ValueType*) + mw_nVP * 6 * sizeof(ST));
         auto* restrict psiinv_ptr  = reinterpret_cast<const ValueType**>(buffer_H2D_ptr)[ref_id_ptr[iat]];
-        auto* restrict pos_scratch = reinterpret_cast<TT*>(buffer_H2D_ptr + nw * sizeof(ValueType*));
+        auto* restrict pos_scratch = reinterpret_cast<ST*>(buffer_H2D_ptr + nw * sizeof(ValueType*));
 
         int ix, iy, iz;
         ST a[4], b[4], c[4];
-        spline2::computeLocationAndFractional(spline_ptr, ST(pos_scratch[iat * 6 + 3]), ST(pos_scratch[iat * 6 + 4]),
-                                              ST(pos_scratch[iat * 6 + 5]), ix, iy, iz, a, b, c);
+        spline2::computeLocationAndFractional(spline_ptr, pos_scratch[iat * 6 + 3], pos_scratch[iat * 6 + 4],
+                                              pos_scratch[iat * 6 + 5], ix, iy, iz, a, b, c);
 
         PRAGMA_OFFLOAD("omp parallel for")
         for (int index = 0; index < last - first; index++)
@@ -370,7 +370,7 @@ void SplineC2ROMPTarget<ST>::mw_evaluateDetRatios(const RefVectorWithLeader<SPOS
         const size_t last_cplx  = omptarget::min(last / 2, num_complex_splines);
         PRAGMA_OFFLOAD("omp parallel for")
         for (int index = first_cplx; index < last_cplx; index++)
-          C2R::assign_v(ST(pos_scratch[iat * 6]), ST(pos_scratch[iat * 6 + 1]), ST(pos_scratch[iat * 6 + 2]),
+          C2R::assign_v(pos_scratch[iat * 6], pos_scratch[iat * 6 + 1], pos_scratch[iat * 6 + 2],
                         psi_iat_ptr, offload_scratch_iat_ptr, myKcart_ptr, myKcart_padded_size, first_spo_local,
                         nComplexBands_local, index);
 

From fffced9515d1a17fb72dfb739e83754add2cf691 Mon Sep 17 00:00:00 2001
From: Ye Luo <yeluo@anl.gov>
Date: Thu, 17 Oct 2024 00:12:32 -0500
Subject: [PATCH 2/2] Increase d2psiM test tolerance in LiH-x

---
 src/QMCWaveFunctions/tests/test_einset_LiH.cpp | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/QMCWaveFunctions/tests/test_einset_LiH.cpp b/src/QMCWaveFunctions/tests/test_einset_LiH.cpp
index aafb310c7b..4bd3a536cf 100644
--- a/src/QMCWaveFunctions/tests/test_einset_LiH.cpp
+++ b/src/QMCWaveFunctions/tests/test_einset_LiH.cpp
@@ -113,7 +113,7 @@ void test_einset_LiH_x(bool use_offload)
   CHECK(std::real(dpsiM[1][1][2]) == Approx(0.4088463187));
   // lapl
   CHECK(std::real(d2psiM[1][0]) == Approx(1.7295608521).epsilon(4e-5));
-  CHECK(std::real(d2psiM[1][1]) == Approx(0.7432643771));
+  CHECK(std::real(d2psiM[1][1]) == Approx(0.7432643771).epsilon(2e-5));
 #else
   CHECK(std::real(psiM[1][0]) == Approx(-1.1857329607));
   CHECK(std::real(psiM[1][1]) == Approx(0.4717386365));