Skip to content

Commit

Permalink
update unit and converter tests to reflect changes in MSD for dirac
Browse files Browse the repository at this point in the history 
I updated the gold.orbs.h5 to use convert4qmc -dirac df_Bi.out -TargetState 14 -prefix gold -nojastrow
This tests the converter to make sure it can grab an arbitrary excited state to store in the hdf5.
However, this change made it so that I needed to update the multi_slater unit tests, which relied
on this gold.orbs.h5 file. Also, added to the unit test is reading the CI coeffs directly from the h5 file
  • Loading branch information
@camelto2
camelto2 committed Oct 4, 2021
1 parent 3c48afd commit 806d493
Show file tree
Hide file tree
Showing 6 changed files with 210 additions and 3,627 deletions.
88 changes: 50 additions & 38 deletions src/QMCWaveFunctions/tests/test_multi_slater_determinant.cpp
View file
Original file line number Diff line number Diff line change
Expand Up @@ -26,10 +26,10 @@ using std::string;

namespace qmcplusplus
{
using PosType = ParticleSet::PosType;
using RealType = ParticleSet::RealType;
using ValueType = ParticleSet::ValueType;
using GradType = ParticleSet::GradType;
using PosType = ParticleSet::PosType;
using RealType = ParticleSet::RealType;
using ValueType = ParticleSet::ValueType;
using GradType = ParticleSet::GradType;
using LogValueType = WaveFunctionComponent::LogValueType;
using PsiValueType = WaveFunctionComponent::PsiValueType;

Expand Down Expand Up @@ -181,7 +181,6 @@ void test_LiH_msd(const std::string& spo_xml_string,

CHECK(std::real(ratios2[0]) == Approx(-0.8544310407));
CHECK(std::real(ratios2[1]) == Approx(-1.0830708458));

}

//test acceptMove
Expand Down Expand Up @@ -267,7 +266,6 @@ void test_LiH_msd(const std::string& spo_xml_string,
CHECK(grad_new[1][1] == ValueApprox(0.8245347691));
CHECK(grad_new[1][2] == ValueApprox(-5.1513380151));
}

}

TEST_CASE("LiH multi Slater dets table_method", "[wavefunction]")
Expand Down Expand Up @@ -388,11 +386,11 @@ void test_Bi_msd(const std::string& spo_xml_string,
elec_.R[3] = {-1.488849594, 0.7470552741, 0.6659555498};
elec_.R[4] = {-1.448485879, 0.7337274141, 0.02687190951};

elec_.spins[0] = 4.882003828;
elec_.spins[1] = 0.06469299507;
elec_.spins[2] = 5.392168887;
elec_.spins[3] = 5.33941214;
elec_.spins[4] = 3.127416326;
elec_.spins[0] = 4.882003828;
elec_.spins[1] = 0.06469299507;
elec_.spins[2] = 5.392168887;
elec_.spins[3] = 5.33941214;
elec_.spins[4] = 3.127416326;
elec_.is_spinor_ = true;

SpeciesSet& tspecies = elec_.getSpeciesSet();
Expand Down Expand Up @@ -431,18 +429,17 @@ void test_Bi_msd(const std::string& spo_xml_string,

//Reference values from QWalk with SOC

std::cout << "twf.evaluateLog logpsi " << std::setprecision(16) << twf.getLogPsi() << " " << twf.getPhase()
<< std::endl;
std::cout << "twf.evaluateLog logpsi " << std::setprecision(16) << twf.getLogPsi() << " " << twf.getPhase() << std::endl;
CHECK(std::complex<double>(twf.getLogPsi(), twf.getPhase()) ==
LogComplexApprox(std::complex<double>(-10.0084091, 1.153302116)));
LogComplexApprox(std::complex<double>(-9.653087, 3.311467)));

twf.prepareGroup(elec_, 0);
ParticleSet::ComplexType spingrad_old;
auto grad_old = twf.evalGradWithSpin(elec_, 1, spingrad_old);
std::cout << "twf.evalGrad grad_old " << std::setprecision(16) << grad_old << std::endl;
CHECK(grad_old[0] == ComplexApprox(ValueType(0.2037139, -0.0468526)).epsilon(1e-4));
CHECK(grad_old[1] == ComplexApprox(ValueType(-0.2452648, 0.0711994)).epsilon(1e-4));
CHECK(grad_old[2] == ComplexApprox(ValueType(0.0371131, 0.0239808)).epsilon(1e-4));
CHECK(grad_old[0] == ComplexApprox(ValueType(0.060932, -0.285244)).epsilon(1e-4));
CHECK(grad_old[1] == ComplexApprox(ValueType(-0.401769, 0.180544)).epsilon(1e-4));
CHECK(grad_old[2] == ComplexApprox(ValueType(0.174010, 0.140642)).epsilon(1e-4));

PosType delta(0.464586, 0.75017, 1.184383);
double ds = 0.12;
Expand All @@ -452,14 +449,14 @@ void test_Bi_msd(const std::string& spo_xml_string,
ParticleSet::ComplexType spingrad_new;
auto ratio = twf.calcRatioGradWithSpin(elec_, 0, grad_new, spingrad_new);
std::cout << "twf.calcRatioGrad ratio " << ratio << " grad_new " << grad_new << std::endl;
CHECK(ValueType(std::abs(ratio)) == ValueApprox(0.650438041).epsilon(1e-4));
CHECK(grad_new[0] == ComplexApprox(ValueType(-0.947982, -0.1390323)).epsilon(1e-4));
CHECK(grad_new[1] == ComplexApprox(ValueType(-0.428998, -0.3268736)).epsilon(1e-4));
CHECK(grad_new[2] == ComplexApprox(ValueType(-0.587935, -0.2278003)).epsilon(1e-4));
CHECK(ValueType(std::abs(ratio)) == ValueApprox(0.991503).epsilon(1e-4));
CHECK(grad_new[0] == ComplexApprox(ValueType(-0.631184, -0.136918)).epsilon(1e-4));
CHECK(grad_new[1] == ComplexApprox(ValueType(0.074214, -0.080204)).epsilon(1e-4));
CHECK(grad_new[2] == ComplexApprox(ValueType(-0.073180, -0.133539)).epsilon(1e-4));

ratio = twf.calcRatio(elec_, 0);
std::cout << "twf.calcRatio ratio " << ratio << std::endl;
CHECK(ValueType(std::abs(ratio)) == ValueApprox(0.650438041).epsilon(1e-4));
CHECK(ValueType(std::abs(ratio)) == ValueApprox(0.991503).epsilon(1e-4));
}

TEST_CASE("Bi-spinor multi Slater dets", "[wavefunction]")
Expand All @@ -469,46 +466,61 @@ TEST_CASE("Bi-spinor multi Slater dets", "[wavefunction]")
app_log() << "-----------------------------------------------------------------" << std::endl;
const char* spo_xml_string1 = "<wavefunction name=\"psi0\" target=\"e\"> \
<sposet_builder name=\"spinorbuilder\" type=\"molecularorbital\" source=\"ion0\" transform=\"yes\" href=\"Bi.orbs.h5\" precision=\"double\"> \
<sposet name=\"myspo\" size=\"8\"> \
<sposet name=\"myspo\" size=\"16\"> \
<occupation mode=\"ground\"/> \
</sposet> \
</sposet_builder> \
<determinantset> \
<multideterminant optimize=\"no\" spo_0=\"myspo\" algorithm=\"table_method\"> \
<detlist size=\"5\" type=\"DETS\" nc0=\"0\" ne0=\"5\" nstates=\"8\" cutoff=\"1e-20\"> \
<ci coeff=\"-0.8586\" occ0=\"11111000\"/> \
<ci coeff=\"-0.2040\" occ0=\"11101100\"/> \
<ci coeff=\"0.2040\" occ0=\"11100011\"/> \
<ci coeff=\"0.2340\" occ0=\"11001011\"/> \
<ci coeff=\"0.3534\" occ0=\"11010101\"/> \
<detlist size=\"4\" type=\"DETS\" nc0=\"0\" ne0=\"5\" nstates=\"16\" cutoff=\"1e-20\"> \
<ci coeff=\" 0.8586\" occ0=\"1110110000000000\"/> \
<ci coeff=\"-0.2040\" occ0=\"1101110000000000\"/> \
<ci coeff=\" 0.4081\" occ0=\"1110101000000000\"/> \
<ci coeff=\"-0.2340\" occ0=\"1101101000000000\"/> \
</detlist> \
</multideterminant> \
</determinantset> \
</wavefunction>";
test_Bi_msd(spo_xml_string1, "myspo", 8, 123);
test_Bi_msd(spo_xml_string1, "myspo", 16, 123);

app_log() << "-----------------------------------------------------------------" << std::endl;
app_log() << "Bi using the table method with new optimization" << std::endl;
app_log() << "-----------------------------------------------------------------" << std::endl;
const char* spo_xml_string1_new = "<wavefunction name=\"psi0\" target=\"e\"> \
<sposet_builder name=\"spinorbuilder\" type=\"molecularorbital\" source=\"ion0\" transform=\"yes\" href=\"Bi.orbs.h5\" precision=\"double\"> \
<sposet name=\"myspo\" size=\"8\"> \
<sposet name=\"myspo\" size=\"16\"> \
<occupation mode=\"ground\"/> \
</sposet> \
</sposet_builder> \
<determinantset> \
<multideterminant optimize=\"no\" spo_0=\"myspo\" algorithm=\"precomputed_table_method\"> \
<detlist size=\"5\" type=\"DETS\" nc0=\"0\" ne0=\"5\" nstates=\"8\" cutoff=\"1e-20\"> \
<ci coeff=\"-0.8586\" occ0=\"11111000\"/> \
<ci coeff=\"-0.2040\" occ0=\"11101100\"/> \
<ci coeff=\"0.2040\" occ0=\"11100011\"/> \
<ci coeff=\"0.2340\" occ0=\"11001011\"/> \
<ci coeff=\"0.3534\" occ0=\"11010101\"/> \
<detlist size=\"4\" type=\"DETS\" nc0=\"0\" ne0=\"5\" nstates=\"16\" cutoff=\"1e-20\"> \
<ci coeff=\" 0.8586\" occ0=\"1110110000000000\"/> \
<ci coeff=\"-0.2040\" occ0=\"1101110000000000\"/> \
<ci coeff=\" 0.4081\" occ0=\"1110101000000000\"/> \
<ci coeff=\"-0.2340\" occ0=\"1101101000000000\"/> \
</detlist> \
</multideterminant> \
</determinantset> \
</wavefunction>";
test_Bi_msd(spo_xml_string1_new, "myspo", 8, 123);
test_Bi_msd(spo_xml_string1_new, "myspo", 16, 123);

app_log() << "-----------------------------------------------------------------" << std::endl;
app_log() << "Bi using the table method with new optimization, read from hdf5" << std::endl;
app_log() << "-----------------------------------------------------------------" << std::endl;
const char* spo_xml_string2_new = "<wavefunction name=\"psi0\" target=\"e\"> \
<sposet_builder name=\"spinorbuilder\" type=\"molecularorbital\" source=\"ion0\" transform=\"yes\" href=\"Bi.orbs.h5\" precision=\"double\"> \
<sposet name=\"myspo\" size=\"16\"> \
<occupation mode=\"ground\"/> \
</sposet> \
</sposet_builder> \
<determinantset> \
<multideterminant optimize=\"no\" spo_0=\"myspo\" algorithm=\"precomputed_table_method\"> \
<detlist size=\"4\" type=\"DETS\" nc0=\"0\" ne0=\"5\" nstates=\"16\" cutoff=\"1e-20\" href=\"Bi.orbs.h5\"/> \
</multideterminant> \
</determinantset> \
</wavefunction>";
test_Bi_msd(spo_xml_string2_new, "myspo", 16, 123);
}
#endif
} // namespace qmcplusplus
2 changes: 1 addition & 1 deletion tests/converter/converter_test.py
View file
Original file line number Diff line number Diff line change
Expand Up @@ -53,7 +53,7 @@ def run_test(test_name, c4q_exe, h5diff_exe, conv_inp, gold_file, expect_fail, e
if code=='gamess':
cmd.extend(['-nojastrow', '-prefix', 'test', '-gamess', conv_inp])
if code=='dirac':
cmd.extend(['-nojastrow', '-prefix', 'test', '-dirac', conv_inp])
cmd.extend(['-nojastrow', '-prefix', 'test', '-TargetState','14','-dirac', conv_inp])

for ex_arg in extra_cmd_args:
if ex_arg == '-ci':
Expand Down
8 changes: 4 additions & 4 deletions tests/converter/test_Bi_dirac/df.inp
View file
Original file line number Diff line number Diff line change
Expand Up @@ -23,15 +23,15 @@
*PRIVEC
.AOLAB
.VECPRI
1..oo
1..oo
1..2
1..6
.PRINT
1
*MULPOP
.AOLAB
.VECPOP
1..1
1..3
1..2
1..6
.PRINT
1
**GENERAL
Expand Down
Loading

0 comments on commit 806d493

Please sign in to comment.