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| ////////////////////////////////////////////////////////////////////////////////////// | ||
| // This file is distributed under the University of Illinois/NCSA Open Source License. | ||
| // See LICENSE file in top directory for details. | ||
| // | ||
| // Copyright (c) 2023 QMCPACK developers. | ||
| // | ||
| // File developed by: Ye Luo, [email protected], Argonne National Laboratory | ||
| // | ||
| // File created by: Ye Luo, [email protected], Argonne National Laboratory | ||
| // | ||
| ////////////////////////////////////////////////////////////////////////////////////// | ||
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| #ifndef QMCPLUSPLUS_SPLINEBOUND_HPP | ||
| #define QMCPLUSPLUS_SPLINEBOUND_HPP | ||
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| namespace qmcplusplus | ||
| { | ||
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| /** break x into the integer part and residual part and apply bounds | ||
| * @param x input coordinate | ||
| * @param nmax input upper bound of the integer part | ||
| * @param ind output integer part | ||
| * @param dx output fractional part | ||
| * | ||
| * x in the range of [0, nmax+1) will be split correctly. | ||
| * x < 0, ind = 0, dx = 0 | ||
| * x >= nmax+1, ind = nmax, dx = 1 - epsilon | ||
| * | ||
| * Attention: nmax is not the number grid points but the maximum allowed grid index | ||
| * For example, ng is the number of grid point. | ||
| * the actual grid points indices are 0, 1, ..., ng - 1. | ||
| * In a periodic/anti periodic spline, set nmax = ng - 1 | ||
| * In a natural boundary spline, set nmax = ng - 2 | ||
| * because the end point should be excluded and the last grid point has an index ng - 2. | ||
| */ | ||
| template<typename T, typename TRESIDUAL> | ||
| inline void getSplineBound(const T x, const int nmax, int& ind, TRESIDUAL& dx) | ||
| { | ||
| // lower bound | ||
| if (x < 0) | ||
| { | ||
| ind = 0; | ||
| dx = T(0); | ||
| } | ||
| else | ||
| { | ||
| #if defined(__INTEL_LLVM_COMPILER) || defined(__INTEL_CLANG_COMPILER) | ||
| T ipart = std::floor(x); | ||
| dx = x - ipart; | ||
| #else | ||
| T ipart; | ||
| dx = std::modf(x, &ipart); | ||
| #endif | ||
| ind = static_cast<int>(ipart); | ||
| // upper bound | ||
| if (ind > nmax) | ||
| { | ||
| ind = nmax; | ||
| dx = T(1) - std::numeric_limits<T>::epsilon(); | ||
| } | ||
| } | ||
| } | ||
| } // namespace qmcplusplus | ||
| #endif |
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| @@ -0,0 +1,49 @@ | ||
| ////////////////////////////////////////////////////////////////////////////////////// | ||
| // This file is distributed under the University of Illinois/NCSA Open Source License. | ||
| // See LICENSE file in top directory for details. | ||
| // | ||
| // Copyright (c) 2018 Jeongnim Kim and QMCPACK developers. | ||
| // | ||
| // File developed by: Mark Dewing, [email protected], Argonne National Laboratory | ||
| // | ||
| // File created by: Mark Dewing, [email protected], Argonne National Laboratory | ||
| ////////////////////////////////////////////////////////////////////////////////////// | ||
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| #include "catch.hpp" | ||
| #include "Numerics/SplineBound.hpp" | ||
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| namespace qmcplusplus | ||
| { | ||
| template<typename T> | ||
| void test_spline_bounds() | ||
| { | ||
| T x = 2.2; | ||
| T dx; | ||
| int ind; | ||
| int ng = 10; | ||
| getSplineBound(x, ng, ind, dx); | ||
| CHECK(dx == Approx(0.2)); | ||
| REQUIRE(ind == 2); | ||
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| // check clamping to a maximum index value | ||
| x = 10.5; | ||
| getSplineBound(x, ng, ind, dx); | ||
| CHECK(dx == Approx(0.5)); | ||
| REQUIRE(ind == 10); | ||
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| x = 11.5; | ||
| getSplineBound(x, ng, ind, dx); | ||
| CHECK(dx == Approx(1.0)); | ||
| REQUIRE(ind == 10); | ||
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| // check clamping to a zero index value | ||
| x = -1.3; | ||
| getSplineBound(x, ng, ind, dx); | ||
| CHECK(dx == Approx(0.0)); | ||
| REQUIRE(ind == 0); | ||
| } | ||
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| TEST_CASE("getSplineBound double", "[numerics]") { test_spline_bounds<double>(); } | ||
| TEST_CASE("getSplineBound float", "[numerics]") { test_spline_bounds<float>(); } | ||
| } // namespace qmcplusplus |
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