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#include "ecp.hpp"
#include "gshell.hpp"
#include "ecpint.hpp"
#include "multiarr.hpp"
#include "testutil.hpp"
#include <iostream>
#include <array>
int main(int argc, char* argv[]) {
using namespace libecpint;
double A[3] = {0.5, 1.5, 0.9};
double B[3] = {-0.5, -0.5, -0.5};
double C[3] = {0.0, 0.0, 1.4};
ECP newU(C);
newU.addPrimitive(2, 4, 1.0, 0.0);
newU.addPrimitive(2, 0, 2.015185434, 0.437903605);
newU.addPrimitive(2, 1, 1.225772391, 0.418499875);
newU.addPrimitive(2, 2, 3.415601371, 10.482661239);
newU.addPrimitive(2, 3, 3.574403408, -4.478284427, true);
GaussianShell shellA(A, 0);
GaussianShell shellB(B, 2);
shellA.addPrim(0.005, 0.3);
shellA.addPrim(2.49, 0.9);
shellA.addPrim(10.11, 1.2);
shellB.addPrim(0.02, 1.1);
shellB.addPrim(1.41, 0.9);
shellB.addPrim(8.71, 0.4);
ECPIntegral ecpint(2, 4, 2);
std::array<TwoIndex<double>, 45> results;
std::vector<double> flat_result, flat_plus, flat_minus;
ecpint.compute_shell_pair_second_derivative(newU, shellA, shellA, results);
for (int i = 0; i < 45; i++) {
for (auto v : results[i].data)
flat_result.push_back(v);
}
ecpint.compute_shell_pair_second_derivative(newU, shellA, shellB, results);
for (int i = 0; i < 45; i++) {
for (auto& v : results[i].data)
flat_result.push_back(v);
}
ecpint.compute_shell_pair_second_derivative(newU, shellB, shellB, results);
for (int i = 0; i < 45; i++) {
for (auto& v : results[i].data)
flat_result.push_back(v);
}
#ifdef WRITE_NEW_BENCHMARK
for (auto& v : flat_result) std::cout << std::setprecision(15) << v << std::endl;
#endif
return check_file<double>("hess_test2.output", flat_result, 1e-3, 1e-8);
}
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