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//
// Created by Eduard Valeyev on 7/28/20.
//
#include <array>
#include <iostream>
#include "catch.hpp"
#include <libint2/config.h>
#include <libint2/numeric.h>
#include <libint2/engine.h>
#if defined(NO_LIBINT_COMPILER_CODE)
# include "../eri/eri.h"
#else
# include <test_eri/eri.h>
#endif
#ifdef LIBINT_HAS_MPFR
TEST_CASE("ERI reference values", "[2-body][precision]") {
{
/// Xiaosong's test case:
/// \f[
/// \sum_i d/dAi d/dBi (D_xz D_xz|D_xz D_xz)
/// \f]
/// where \f$ D_xy \f$ is primitive D function with exponent 15000
const LIBINT2_REF_REALTYPE alpha = 15000;
const LIBINT2_REF_REALTYPE O[] = {0,0,0};
LIBINT2_REF_REALTYPE ref_value = 0;
for (int xyz = 0; xyz != 3; ++xyz) {
std::array<unsigned int, 12> deriv_idx = {
{0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0}};
deriv_idx[xyz] = 1;
deriv_idx[3 + xyz] = 1;
const int norm_flag = 1;
ref_value += eri(deriv_idx.data(), 1, 1, 0, alpha, O, 1, 1, 0, alpha, O, 1, 1, 0, alpha, O, 1, 1, 0, alpha, O,
norm_flag);
}
// std::cout << std::setprecision(20) << "ref_value=" << ref_value << std::endl;
// mp_exp_t exp;
// std::cout << std::setprecision(20) << "ref_value=" << ref_value.get_str(exp) << "e" << exp << std::endl;
using namespace libint2;
Shell d{{15000}, {{2, true, {1.0}}}, {{0.0, 0.0, 0.0}}};
Engine engine(Operator::coulomb, 1, 2, 2);
const auto &results = engine.results();
engine.compute(d,d,d,d);
/*
* Use this Mathematica:
* tri[i_, j_] := -12 - 1/2 (-24 + Min[i, j]) (1 + Min[i, j]) + Max[i, j];
* tri[0, 3]
* tri[1, 4]
* tri[2, 5]
*/
auto value = results[3][0]+results[15][0]+results[26][0];
// std::cout << "value=" << value << std::endl;
using std::abs;
CHECK(abs((ref_value - value)/ref_value) < 2e-15);
}
}
#endif // LIBINT_HAS_MPFR
#if defined(LIBINT2_SUPPORT_ERI)
TEST_CASE("2-body integrals precision", "[2-body][precision]") {
using namespace libint2;
const auto original_default_screening_method = libint2::default_screening_method();
libint2::default_screening_method(libint2::ScreeningMethod::Conservative);
const auto ry = 4.0;
const auto rz = 20.0;
const std::string obs_name = "sto-3g";
const std::string dfbs_name = "cc-pvdz";
// const auto ry = 5.0;
// const auto rz = 40.0;
// const std::string obs_name = "cc-pvtz";
// const std::string dfbs_name = "cc-pvqz-ri";
std::stringstream sstr;
sstr << "3\n\nNe 0 0 0\nNe 0 0 " << rz << "\nNe 0 " << ry << " 0\n";
auto atoms = libint2::read_dotxyz(sstr);
BasisSet obs(obs_name, atoms);
BasisSet dfbs(dfbs_name, atoms);
const auto max_nprim = std::max(obs.max_nprim(), dfbs.max_nprim());
const auto max_l = std::max(obs.max_l(), dfbs.max_l());
for (auto eps: {1e-8, 1e-10, 1e-12, 1e-14, 1e-16}) {
for (auto oper : {Operator::coulomb}) {
for (auto c : {2, 3, 4}) {
#if defined(LIBINT2_SUPPORT_ERI2)
if (max_l > LIBINT2_MAX_AM_2eri) continue;
#else
if (c == 2) continue;
#endif
#if defined(LIBINT2_SUPPORT_ERI3)
if (max_l > LIBINT2_MAX_AM_3eri) continue;
#else
if (c == 3) continue;
#endif
#if defined(LIBINT2_SUPPORT_ERI)
if (max_l > LIBINT2_MAX_AM_eri) continue;
#else
if (c == 4) continue;
#endif
auto bases = (c == 4) ? std::vector<BasisSet>{obs, obs, obs, obs}
: ((c == 3) ? std::vector<BasisSet>{dfbs, obs, obs}
: std::vector<BasisSet>{dfbs, dfbs});
auto braket = (c == 4)
? BraKet::xx_xx
: ((c == 3) ? BraKet::xs_xx : BraKet::xs_xs);
Engine ref_engine(oper, max_nprim, max_l, 0); ref_engine.set_precision(0.0); ref_engine.set(braket);
Engine eps_engine(oper, max_nprim, max_l, 0); eps_engine.set_precision(eps); eps_engine.set(braket);
auto test = [&ref_engine, &eps_engine](const std::vector<const Shell*>& shells, double precision) {
const auto c = shells.size();
assert(c == 4 || c == 3 || c == 2);
const auto ref_ints =
(c == 4)
? ref_engine.compute(*shells[0], *shells[1], *shells[2],
*shells[3])
: ((c == 3)
? ref_engine.compute(*shells[0], *shells[1], *shells[2])
: ref_engine.compute(*shells[0], *shells[1]));
assert(ref_ints[0] != nullptr);
const auto eps_ints =
(c == 4)
? eps_engine.compute(*shells[0], *shells[1], *shells[2],
*shells[3])
: ((c == 3)
? eps_engine.compute(*shells[0], *shells[1], *shells[2])
: eps_engine.compute(*shells[0], *shells[1]));
const auto nf = std::accumulate(shells.begin(), shells.end(), 1, [](int nf, const Shell* shell_ptr) {
return nf * shell_ptr->size();
});
auto max_engine_screening_error = 0.;
bool engine_precision_too_low = false;
const auto max_allowed_exceening_error_factor = 2;
for (auto f = 0; f != nf; ++f) {
auto &ref_v = ref_ints[0][f];
const auto engine_screening_error =
(eps_ints[0] != nullptr) ? std::abs(eps_ints[0][f] - ref_v)
: std::abs(ref_v);
CHECK(engine_screening_error <=
max_allowed_exceening_error_factor * precision);
if (engine_screening_error > precision) {
max_engine_screening_error =
std::max(engine_screening_error, max_engine_screening_error);
}
if (engine_screening_error >
max_allowed_exceening_error_factor * precision) {
engine_precision_too_low = true;
}
}
};
std::vector<const Shell*> shells(c);
for(auto&& sh0: bases[0]) {
shells[0] = &sh0;
for(auto&& sh1: bases[0]) {
shells[1] = &sh1;
if (c>2) {
for(auto&& sh2: bases[2]) {
shells[2] = &sh2;
if (c>3) {
for (auto&& sh3 : bases[3]) {
shells[3] = &sh3;
test(shells, eps);
}
}
else {
test(shells, eps);
}
}
} else {
test(shells, eps);
}
}
}
}
}
}
libint2::default_screening_method(original_default_screening_method);
}
#endif // defined(LIBINT2_SUPPORT_ERI)
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