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fixup #271 #285

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merged 2 commits into from
Nov 25, 2023
Merged

fixup #271 #285

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68a9690
amend erf tests in test-1body.cc
evaleev Nov 25, 2023
e31fb75
dedup sho customization in unit tests + unify 1-body ints validation …
evaleev Nov 25, 2023
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27 changes: 11 additions & 16 deletions export/cmake/CMakeLists.txt.export
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Original file line number Diff line number Diff line change
Expand Up @@ -415,23 +415,18 @@ if (LIBINT_HAS_CXX_API)
tests/unit/test-shell-order.cc
tests/unit/test-util.cc
)
add_executable(unit_tests_s-libint2 EXCLUDE_FROM_ALL tests/unit/test.cc ${utests_src})
target_compile_definitions(unit_tests_s-libint2 PRIVATE -DNO_LIBINT_COMPILER_CODE)
target_link_libraries(unit_tests_s-libint2 libint2_cxx)
add_test(libint2/unit_s/build "${CMAKE_COMMAND}" --build ${CMAKE_BINARY_DIR} --target unit_tests_s-libint2)
set_tests_properties(libint2/unit_s/build PROPERTIES FIXTURES_SETUP LIBINT2_UNIT_TESTS_EXEC)
add_test(NAME libint2/unit_s/run
COMMAND $<TARGET_FILE:unit_tests_s-libint2>)
set_tests_properties(libint2/unit_s/run
add_executable(unit_tests-libint2 EXCLUDE_FROM_ALL tests/unit/test.cc ${utests_src})
target_compile_definitions(unit_tests-libint2 PRIVATE -DNO_LIBINT_COMPILER_CODE)
target_link_libraries(unit_tests-libint2 libint2_cxx)
add_test(libint2/unit/build "${CMAKE_COMMAND}" --build ${CMAKE_BINARY_DIR} --target unit_tests-libint2)
set_tests_properties(libint2/unit/build PROPERTIES FIXTURES_SETUP LIBINT2_UNIT_TESTS_EXEC)
add_test(NAME libint2/unit/run
COMMAND $<TARGET_FILE:unit_tests-libint2>)
set_tests_properties(libint2/unit/run
PROPERTIES FIXTURES_REQUIRED LIBINT2_UNIT_TESTS_EXEC)
add_executable(unit_tests_g-libint2 EXCLUDE_FROM_ALL tests/unit/test_g.cc ${utests_src})
target_compile_definitions(unit_tests_g-libint2 PRIVATE -DNO_LIBINT_COMPILER_CODE)
target_link_libraries(unit_tests_g-libint2 libint2_cxx)
add_test(libint2/unit_g/build "${CMAKE_COMMAND}" --build ${CMAKE_BINARY_DIR} --target unit_tests_g-libint2)
set_tests_properties(libint2/unit_g/build PROPERTIES FIXTURES_SETUP LIBINT2_UNIT_TESTS_EXEC)
add_test(NAME libint2/unit_g/run
COMMAND $<TARGET_FILE:unit_tests_g-libint2>)
set_tests_properties(libint2/unit_g/run
add_test(NAME libint2/unit/sho=gaussian/run
COMMAND $<TARGET_FILE:unit_tests-libint2> --shgshell-order=gaussian)
set_tests_properties(libint2/unit/sho=gaussian/run
PROPERTIES FIXTURES_REQUIRED LIBINT2_UNIT_TESTS_EXEC)

add_executable(hf-libint2 EXCLUDE_FROM_ALL tests/hartree-fock/hartree-fock.cc)
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2 changes: 2 additions & 0 deletions include/libint2/initialize.h
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Expand Up @@ -107,6 +107,8 @@ namespace libint2 {
}
}
/// Setter for the SHGShellOrdering
/// @warning this must be called before the first Engine has been created,
/// thus best to call BEFORE libint2::initialize()
inline void set_solid_harmonics_ordering(SHGShellOrdering sho) {
detail::solid_harmonics_ordering_accessor() = sho;
}
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2 changes: 1 addition & 1 deletion tests/hartree-fock/hartree-fock++.cc
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Expand Up @@ -288,8 +288,8 @@ int main(int argc, char* argv[]) {
/*** =========================== ***/

// initializes the Libint integrals library ... now ready to compute
libint2::initialize();
libint2::set_solid_harmonics_ordering(libint2::SHGShellOrdering_Gaussian);
libint2::initialize();
printf("Configuration G: sho=%d components=%s\n", libint2::solid_harmonics_ordering(), libint2::configuration_accessor().c_str());

// compute OBS non-negligible shell-pair list
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1 change: 1 addition & 0 deletions tests/unit/Makefile
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Expand Up @@ -56,6 +56,7 @@ $(TEST1): $(CXXTEST1OBJ) $(CTEST1OBJ) $(COMPUTE_LIB)

check1:: $(TEST1)
./$^
./$^ --shgshell-order=gaussian

# Source files for timer and tester are to be compiled using CXXGEN
$(TEST1): CXX=$(CXXGEN)
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123 changes: 56 additions & 67 deletions tests/unit/test-1body.cc
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Original file line number Diff line number Diff line change
@@ -1,12 +1,35 @@
#include "catch.hpp"
#include "fixture.h"

TEST_CASE_METHOD(libint2::unit::DefaultFixture, "electrostatic potential", "[engine][1-body]") {
#define LIBINT2_TEST_ONEBODY(scale) \
int m0, m1; \
FOR_SOLIDHARM_STANDARD(l0, m0) \
FOR_SOLIDHARM_STANDARD(l1, m1) \
const auto i0_s = libint2::INT_SOLIDHARMINDEX_STANDARD(l0, m0); \
const auto i1_s = libint2::INT_SOLIDHARMINDEX_STANDARD(l1, m1); \
const auto i0i1_s = i0_s * n1 + i1_s; \
if (libint2::solid_harmonics_ordering() == \
libint2::SHGShellOrdering_Standard) { \
REQUIRE(engine.results()[0][i0i1_s] / scale == \
Approx(shellset_ref_standard[i0i1_s])); \
} else { \
const auto i0_g = libint2::INT_SOLIDHARMINDEX_GAUSSIAN(l0, m0); \
const auto i1_g = libint2::INT_SOLIDHARMINDEX_GAUSSIAN(l1, m1); \
const auto i0i1_g = i0_g * n1 + i1_g; \
REQUIRE(engine.results()[0][i0i1_g] / scale == \
Approx(shellset_ref_standard[i0i1_s])); \
} \
END_FOR_SOLIDHARM \
END_FOR_SOLIDHARM

TEST_CASE_METHOD(libint2::unit::DefaultFixture, "electrostatic potential",
"[engine][1-body]") {
#if defined(LIBINT2_SUPPORT_ONEBODY)

std::vector<Shell> obs{
Shell{{1.0, 3.0}, {{2, true, {1.0, 0.3}}}, {{0.0, 0.0, 0.0}}},
Shell{{2.0, 5.0}, {{2, true, {1.0, 0.2}}}, {{1.0, 1.0, 1.0}}}};

{
const auto lmax = std::min(3, LIBINT2_MAX_AM_elecpot);
if (lmax >= 2) {
Expand All @@ -17,6 +40,12 @@ TEST_CASE_METHOD(libint2::unit::DefaultFixture, "electrostatic potential", "[eng
engine.prescale_by(scale);
engine.compute(obs[0], obs[0]);
{
const auto l0 = obs[0].contr[0].l;
const auto l1 = obs[0].contr[0].l;
const auto n0 = 2 * l0 + 1;
const auto n1 = 2 * l1 + 1;

// this is laid out in standard solids order
std::vector<double> shellset_ref_standard = {
-1.238239259091998e+01, 0.000000000000000e+00,
0.000000000000000e+00, -5.775996163160049e-02,
Expand All @@ -31,26 +60,19 @@ TEST_CASE_METHOD(libint2::unit::DefaultFixture, "electrostatic potential", "[eng
0.000000000000000e+00, 1.139389632827834e-01,
-1.478824785355970e-02, 0.000000000000000e+00,
-1.241040347301479e+01};
std::vector<double> shellset_ref_gaussian = {
-1.343732979153083e+01, 0.000000000000000e+00, -6.796143730068988e-02, -1.478824785355970e-02, 0.000000000000000e+00,
0.000000000000000e+00, -1.284475452992947e+01, 0.000000000000000e+00, 0.000000000000000e+00, -5.775996163160049e-02,
-6.796143730068988e-02, 0.000000000000000e+00, -1.301230978657952e+01, 1.139389632827834e-01, 0.000000000000000e+00,
-1.478824785355970e-02, 0.000000000000000e+00, 1.139389632827834e-01, -1.241040347301479e+01, 0.000000000000000e+00,
0.000000000000000e+00, -5.775996163160049e-02, 0.000000000000000e+00, 0.000000000000000e+00, -1.238239259091998e+01};
for (int i = 0; i != 25; ++i) {
if (libint2::solid_harmonics_ordering() == libint2::SHGShellOrdering_Standard) {
if (i == 0) printf("Checking 1-body SHO=Standard\n");
REQUIRE(engine.results()[0][i]/scale == Approx(shellset_ref_standard[i]));
} else {
if (i == 0) printf("Checking 1-body SHO=Gaussian\n");
REQUIRE(engine.results()[0][i]/scale == Approx(shellset_ref_gaussian[i]));
}
}

LIBINT2_TEST_ONEBODY(scale);
}

engine.prescale_by(1);
engine.compute(obs[0], obs[1]);
{
const auto l0 = obs[0].contr[0].l;
const auto l1 = obs[1].contr[0].l;
const auto n0 = 2 * l0 + 1;
const auto n1 = 2 * l1 + 1;

// this is laid out in standard solids order
std::vector<double> shellset_ref_standard = {
-4.769186621041819e-01, -9.303619356400431e-01,
-1.559058302243514e+00, -9.290824121864600e-01,
Expand All @@ -65,19 +87,8 @@ TEST_CASE_METHOD(libint2::unit::DefaultFixture, "electrostatic potential", "[eng
-1.120272634615116e-03, -1.385603731947886e+00,
-2.105750177166632e-03, 1.380654897976564e+00,
2.115041199099945e+00};
std::vector<double> shellset_ref_gaussian = {
2.128355904665372e+00, 1.074590109905394e+00, 1.074249956874296e+00, -3.485163651594458e-03, -2.171951144148577e+00,
9.566621490332916e-01, -3.760919234260182e-01, -8.344173649626901e-01, 1.660514988916377e+00, -1.160865205880651e+00,
9.572841308198474e-01, -8.291498398421207e-01, -3.770080831197964e-01, -1.663667687168316e+00, -1.159266418436018e+00,
-2.105750177166632e-03, 1.380654897976564e+00, -1.385603731947886e+00, 2.115041199099945e+00, -1.120272634615116e-03,
-1.559058302243514e+00, -9.290824121864600e-01, -9.303619356400431e-01, -5.835786921473129e-04, -4.769186621041819e-01};
for (int i = 0; i != 25; ++i) {
if (libint2::solid_harmonics_ordering() == libint2::SHGShellOrdering_Standard) {
REQUIRE(engine.results()[0][i] == Approx(shellset_ref_standard[i]));
} else {
REQUIRE(engine.results()[0][i] == Approx(shellset_ref_gaussian[i]));
}
}

LIBINT2_TEST_ONEBODY(1.0);
}
}
}
Expand All @@ -90,55 +101,36 @@ TEST_CASE_METHOD(libint2::unit::DefaultFixture, "electrostatic potential", "[eng
auto engine = Engine(Operator::nuclear, 2, lmax, deriv_order);
engine.set_params(make_point_charges(atoms));
const auto& buf = engine.results();
REQUIRE(libint2::num_geometrical_derivatives(atoms.size() + 2, deriv_order) == buf.size());
REQUIRE(libint2::num_geometrical_derivatives(atoms.size() + 2,
deriv_order) == buf.size());
}
}

#endif // LIBINT2_SUPPORT_ONEBODY
#endif // LIBINT2_SUPPORT_ONEBODY
}

TEST_CASE_METHOD(libint2::unit::DefaultFixture, "erf correctness", "[engine][1-body]") {
TEST_CASE_METHOD(libint2::unit::DefaultFixture, "erf correctness",
"[engine][1-body]") {
#if defined(LIBINT2_SUPPORT_ONEBODY)
if (LIBINT_SHGSHELL_ORDERING != LIBINT_SHGSHELL_ORDERING_STANDARD)
return;
if (LIBINT_SHGSHELL_ORDERING != LIBINT_SHGSHELL_ORDERING_STANDARD) return;

constexpr int l0 = 2;
constexpr int l1 = 2;
constexpr int n0 = 2 * l0 + 1;
constexpr int n1 = 2 * l1 + 1;
std::vector<Shell> obs{
Shell{{1.0, 3.0}, {{2, true, {1.0, 0.3}}}, {{0.0, 0.0, 0.0}}},
Shell{{2.0, 5.0}, {{2, true, {1.0, 0.2}}}, {{1.0, 1.0, 1.0}}}};
Shell{{1.0, 3.0}, {{l0, true, {1.0, 0.3}}}, {{0.0, 0.0, 0.0}}},
Shell{{2.0, 5.0}, {{l1, true, {1.0, 0.2}}}, {{1.0, 1.0, 1.0}}}};
{
const auto lmax = std::min(3, LIBINT2_MAX_AM_elecpot);
if (lmax >= 2) {
auto engine = Engine(Operator::nuclear, 2, lmax);
engine.set_params(make_point_charges(atoms));

const auto scale = 2.3;
engine.prescale_by(scale);
engine.compute(obs[0], obs[0]);
{
// All reference values are pulled from L2.
std::vector<double> shellset_ref = {
-1.238239259091998e+01, 0.000000000000000e+00,
0.000000000000000e+00, -5.775996163160049e-02,
0.000000000000000e+00, 0.000000000000000e+00,
-1.301230978657952e+01, -6.796143730068988e-02,
0.000000000000000e+00, 1.139389632827834e-01,
0.000000000000000e+00, -6.796143730068988e-02,
-1.343732979153083e+01, 0.000000000000000e+00,
-1.478824785355970e-02, -5.775996163160049e-02,
0.000000000000000e+00, 0.000000000000000e+00,
-1.284475452992947e+01, 0.000000000000000e+00,
0.000000000000000e+00, 1.139389632827834e-01,
-1.478824785355970e-02, 0.000000000000000e+00,
-1.241040347301479e+01};
for (int i = 0; i != 25; ++i) {
REQUIRE(engine.results()[0][i]/scale == Approx(shellset_ref[i]));
}
}

engine.prescale_by(1);
engine.compute(obs[0], obs[1]);
{
std::vector<double> shellset_ref = {
// this is laid out in standard solids order
std::vector<double> shellset_ref_standard = {
-4.769186621041819e-01, -9.303619356400431e-01,
-1.559058302243514e+00, -9.290824121864600e-01,
-5.835786921473129e-04, -1.159266418436018e+00,
Expand All @@ -152,12 +144,9 @@ TEST_CASE_METHOD(libint2::unit::DefaultFixture, "erf correctness", "[engine][1-b
-1.120272634615116e-03, -1.385603731947886e+00,
-2.105750177166632e-03, 1.380654897976564e+00,
2.115041199099945e+00};
for (int i = 0; i != 25; ++i) {
REQUIRE(engine.results()[0][i] == Approx(shellset_ref[i]));
}
LIBINT2_TEST_ONEBODY(1.0);
}
}
}
#endif // LIBINT2_SUPPORT_ONEBODY
#endif // LIBINT2_SUPPORT_ONEBODY
}

29 changes: 27 additions & 2 deletions tests/unit/test.cc
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Original file line number Diff line number Diff line change
Expand Up @@ -29,10 +29,35 @@
int main( int argc, char* argv[] )
{
Catch::Session session;

// add custom command line option to specify solid harmonics order

std::string sho_str = "standard";

// Build a new parser on top of Catch2's
using namespace Catch::clara;
auto cli
= session.cli() // Get Catch2's command line parser
| Opt( sho_str, "shgshell-order" ) // bind variable to a new option, with a hint string
["--shgshell-order"] // the option names it will respond to
("solid harmonic order, valid values are \"standard\" (default) and \"gaussian\""); // description string for the help output
// Now pass the new composite back to Catch2 so it uses that
session.cli( cli );

// Let Catch2 (using Clara) parse the command line
int returnCode = session.applyCommandLine( argc, argv );
if( returnCode != 0 ) // Indicates a command line error
return returnCode;

// global setup...
libint2::SHGShellOrdering sho = libint2::SHGShellOrdering_Standard;
if (sho_str == "gaussian")
sho = libint2::SHGShellOrdering_Gaussian;
libint2::set_solid_harmonics_ordering(sho);

// initializes the Libint integrals library ... now ready to compute
libint2::initialize();
libint2::set_solid_harmonics_ordering(libint2::SHGShellOrdering_Standard); // redundant

printf("Configuration S: sho=%d components=%s\n", libint2::solid_harmonics_ordering(), libint2::configuration_accessor().c_str());
printf("Supports: dddd=%d mmmm=%d FF=%d\n", libint2::supports("eri_dddd_d0"), libint2::supports("eri_mmmm_d0"), libint2::supports("eri_FF_d0"));

Expand All @@ -41,7 +66,7 @@ int main( int argc, char* argv[] )
mpf_set_default_prec(256);
#endif

int result = session.run( argc, argv );
int result = session.run();

libint2::finalize(); // done with libint

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48 changes: 0 additions & 48 deletions tests/unit/test_g.cc
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