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reverted d157359 in hartree-fock++.cc
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@evaleev
evaleev committed Jul 22, 2019
1 parent 10a362b commit 62d688f
Showing 1 changed file with 3 additions and 108 deletions.
111 changes: 3 additions & 108 deletions tests/hartree-fock/hartree-fock++.cc
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Original file line number Diff line number Diff line change
Expand Up @@ -37,7 +37,6 @@
#include <Eigen/Cholesky>
#include <Eigen/Dense>
#include <Eigen/Eigenvalues>
#include <unsupported/Eigen/CXX11/Tensor>

// have BTAS library?
#ifdef LIBINT2_HAVE_BTAS
Expand Down Expand Up @@ -173,9 +172,6 @@ struct DFFockEngine {
};
#endif // HAVE_DENSITY_FITTING

void api_basic_compile_test(const BasisSet& obs,
const std::vector<Atom>& atoms);

namespace libint2 {
int nthreads;

Expand Down Expand Up @@ -265,15 +261,14 @@ int main(int argc, char* argv[]) {
cout << "Nuclear repulsion energy = " << std::setprecision(15) << enuc
<< endl;

//libint2::Shell::do_enforce_unit_normalization(true);
libint2::Shell::do_enforce_unit_normalization(false);

cout << "Atomic Cartesian coordinates (a.u.):" << endl;
for (const auto& a : atoms)
std::cout << a.atomic_number << " " << a.x << " " << a.y << " " << a.z
<< std::endl;

BasisSet obs(basisname, atoms);
obs.set_pure(true);
cout << "orbital basis set rank = " << obs.nbf() << endl;

#ifdef HAVE_DENSITY_FITTING
Expand All @@ -291,9 +286,6 @@ int main(int argc, char* argv[]) {
// initializes the Libint integrals library ... now ready to compute
libint2::initialize();

api_basic_compile_test(obs, atoms);
abort();

// compute OBS non-negligible shell-pair list
{
std::tie(obs_shellpair_list, obs_shellpair_data) = compute_shellpairs(obs);
Expand Down Expand Up @@ -370,39 +362,6 @@ int main(int argc, char* argv[]) {

// pre-compute data for Schwarz bounds
auto K = compute_schwarz_ints<>(obs);
// test Schwarz bounds
{
for(int norm_type=0; norm_type!=2; ++norm_type) {
const auto use_2norm = norm_type == 0;
auto K = compute_schwarz_ints<>(obs, obs, use_2norm);
libint2::Engine engine(libint2::Operator::coulomb, obs.max_nprim(), obs.max_l(), 0);
int s1idx = 0;
for (auto &&s1 : obs) {
int s2idx = 0;
for (auto &&s2 : obs) {
int s3idx = 0;
const auto n12 = s1.size() * s2.size();
for (auto &&s3 : obs) {
int s4idx = 0;
for (auto &&s4 : obs) {
const auto n34 = s3.size() * s4.size();
engine.compute2<libint2::Operator::coulomb, libint2::BraKet::xx_xx, 0>(s1, s2, s3, s4);

Eigen::Map<const Matrix> buf_mat(engine.results()[0], n12, n34);
const auto norm = use_2norm ? buf_mat.norm()
: buf_mat.lpNorm<Eigen::Infinity>();
if (K(s1idx,s2idx) * K(s3idx,s4idx) - norm < -10 * std::numeric_limits<double>::epsilon())
throw std::logic_error("Schwarz inequality violated");
++s4idx;
}
++s3idx;
}
++s2idx;
}
++s1idx;
}
}
}

// prepare for density fitting
#ifdef HAVE_DENSITY_FITTING
Expand Down Expand Up @@ -2398,7 +2357,7 @@ void api_basic_compile_test(const BasisSet& obs,
std::cout << "V - (V_erfc + V_erf)" << Matrix(V - V_erfc - V_erf) << std::endl;
}

if (0) { // test 2-index ints
{ // test 2-index ints
Engine eri4_engine(Operator::coulomb, obs.max_nprim(), obs.max_l());
Engine eri2_engine = eri4_engine;
eri2_engine.set(BraKet::xs_xs);
Expand Down Expand Up @@ -2427,7 +2386,7 @@ void api_basic_compile_test(const BasisSet& obs,
}
}
}
if (0) { // test 3-index ints
{ // test 3-index ints
Engine eri4_engine(Operator::coulomb, obs.max_nprim(), obs.max_l());
Engine eri3_engine = eri4_engine;
eri3_engine.set(BraKet::xs_xx);
Expand Down Expand Up @@ -2463,70 +2422,6 @@ void api_basic_compile_test(const BasisSet& obs,
}
}

{ // test 4-index ints
Eigen::Tensor<double,4> eri4(obs.nbf(), obs.nbf(), obs.nbf(), obs.nbf());
Engine eri4_engine(Operator::yukawa, obs.max_nprim(), obs.max_l());
eri4_engine.set_params(1.0);
// precise fit of exp(-r12) on [0,10)
// Engine eri4_engine(Operator::cgtg, obs.max_nprim(), obs.max_l());
// std::vector<std::pair<double,double>> cgtg =
// {{0.10535330565471572,0.08616353459042002},{0.22084823136587992,0.08653979627551414},{0.3543431104992702,0.08803697599356214},{0.48305514665749105,0.09192519612306953},{0.6550035700167584,0.10079776426873248},{1.1960917050801643,0.11666110644901695},{2.269278814810891,0.14081371547404428},{5.953990617813977,0.13410255216448014},{18.31911063199608,0.0772095196191394},{66.98443868169818,0.049343985939540556},{367.24137290439205,0.03090625839896873},{5.655142311118115,-0.017659052507938647}};
// eri4_engine.set_params(cgtg);
auto shell2bf = obs.shell2bf();
const auto &results4 = eri4_engine.results();
for (auto s1 = 0; s1 != obs.size(); ++s1) {
for (auto s2 = 0; s2 != obs.size(); ++s2) {
for (auto s3 = 0; s3 != obs.size(); ++s3) {
for (auto s4 = 0; s4 != obs.size(); ++s4) {
eri4_engine.compute(obs[s1], obs[s2], obs[s3], obs[s4]);

auto bf1 = shell2bf[s1]; // first basis function in first shell
auto n1 =
obs[s1].size(); // number of basis functions in first shell
auto bf2 = shell2bf[s2]; // first basis function in second shell
auto n2 =
obs[s2].size(); // number of basis functions in second shell
auto bf3 = shell2bf[s3]; // first basis function in third shell
auto n3 =
obs[s3].size(); // number of basis functions in third shell
auto bf4 = shell2bf[s4]; // first basis function in fourth shell
auto n4 =
obs[s4].size(); // number of basis functions in fourth shell

const auto *buf4 = results4[0];

// this iterates over integrals in the order they are packed in array ints_shellset
for (auto f1 = 0, f1234 = 0; f1 != n1; ++f1) {
long ff1 = f1 + bf1;
for (auto f2 = 0; f2 != n2; ++f2) {
long ff2 = f2 + bf2;
for (auto f3 = 0; f3 != n3; ++f3) {
long ff3 = f3 + bf3;
for (auto f4 = 0; f4 != n4; ++f4, ++f1234) {
long ff4 = f4 + bf4;
eri4({ff1, ff2, ff3, ff4}) = buf4[f1234];
}
}
}
}
}
}
}
}
const auto n = obs.nbf();
std::cout << "eri4:\n";
for(auto f1=0; f1!=n; ++f1) {
for(auto f2=0; f2!=n; ++f2) {
for(auto f3=0; f3!=n; ++f3) {
for(auto f4=0; f4!=n; ++f4) {
std::cout << eri4(f1,f2,f3,f4) << ",";
}
}
}
}
std::cout << std::endl;
}

#if LIBINT2_DERIV_ERI_ORDER
{ // test deriv 2-index ints
Engine eri4_engine(Operator::coulomb, obs.max_nprim(), obs.max_l(), 1);
Expand Down

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