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Author: YuleZhang936

source/module_hamilt_general/module_xc/CMakeLists.txt

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+add_library(
+    xc_
+    OBJECT
+    xc_functional.cpp
+    xc_functional_vxc.cpp
+    xc_functional_gradcorr.cpp
+    xc_functional_wrapper_xc.cpp
+    xc_functional_wrapper_gcxc.cpp
+    xc_funct_exch_lda.cpp
+    xc_funct_corr_lda.cpp
+    xc_funct_exch_gga.cpp
+    xc_funct_corr_gga.cpp
+    xc_funct_hcth.cpp
+    xc_functional_libxc.cpp
+    xc_functional_libxc_tools.cpp
+    xc_functional_libxc_vxc.cpp
+    xc_functional_libxc_wrapper_xc.cpp
+    xc_functional_libxc_wrapper_gcxc.cpp
+    xc_functional_libxc_wrapper_tauxc.cpp
+    NCLibxc/NCLibxc.cpp
+    NCLibxc/NCLibxc.h
+    NCLibxc/interface_to_libxc.cpp
+    NCLibxc/interface_to_libxc.h
+    NCLibxc/LebedevGrid.cpp
+    NCLibxc/FibonacciGrid.cpp
+    NCLibxc/FibonacciGrid.h
+    NCLibxc/benchmark_tests.cpp
+    NCLibxc/gga.cpp
+    NCLibxc/lda.cpp
+    NCLibxc/mgga.cpp
+    NCLibxc/math.cpp
+    NCLibxc/print.cpp
+    NCLibxc/torque.cpp
+)
+
+if(ENABLE_COVERAGE)
+  add_coverage(xc_)
+endif()
+
+if(BUILD_TESTING)
+if(ENABLE_MPI)
+if(ENABLE_LIBXC)
+  add_subdirectory(test)
+  add_subdirectory(kernels/test)
+endif()
+endif()
+endif()

source/module_hamilt_general/module_xc/NCLibxc/FibonacciGrid.cpp

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+#include <iostream>
+#include <vector>
+#include <cmath>
+
+struct Point {
+    double x, y, z, w;
+};
+
+std::vector<Point> fibonacci_sphere(int samples) {
+    std::vector<Point> points;
+    double phi = M_PI * (std::sqrt(5.0) - 1.0); // golden angle in radians
+
+    for (int i = 0; i < samples; ++i) {
+        double y = 1.0 - (i / double(samples - 1)) * 2.0; // y goes from 1 to -1
+        double radius = std::sqrt(1.0 - y * y); // radius at y
+
+        double theta = phi * i; // golden angle increment
+
+        double x = std::cos(theta) * radius;
+        double z = std::sin(theta) * radius;
+
+        double w = 1.0 / samples; 
+
+        points.push_back({x, y, z, w});
+    }
+
+    return points;
+}
+/*
+int main() {
+    int samples = 10;
+    auto points = fibonacci_sphere(samples);
+
+    double sum_weights = 0.0;
+    for (const auto& p : points) {
+        std::cout << "x: " << p.x << ", y: " << p.y 
+                  << ", z: " << p.z << ", w: " << p.w << std::endl;
+        sum_weights += p.w;
+    }
+
+    std::cout << "Sum of weights: " << sum_weights << std::endl;
+
+    return 0;
+}
+*/

source/module_hamilt_general/module_xc/NCLibxc/FibonacciGrid.h

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+// FibonacciGrid.h
+#ifndef FIBONACCIGRID_H
+#define FIBONACCIGRID_H
+
+#include <vector>
+
+struct Point {
+    double x, y, z, w;
+};
+
+std::vector<Point> fibonacci_sphere(int samples);
+
+#endif // FIBONACCIGRID_H