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Read and write orbital rotation parameters #4580

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merged 6 commits into from
May 1, 2023
Merged

Read and write orbital rotation parameters #4580

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30066c0
Read and write rotation parameters
markdewing May 1, 2023
b3fd323
Add access to myVars for testing
markdewing May 1, 2023
0136a8e
Add test for read/write of rotation parameters
markdewing May 1, 2023
c46a6dd
Fix index error
markdewing May 1, 2023
ac571b5
Use RAII and scope to close HDF VP file.
markdewing May 1, 2023
9e6caff
Use nparams_full as a name for clarity.
markdewing May 1, 2023
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Add test for read/write of rotation parameters
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@markdewing
markdewing committed May 1, 2023
commit 0136a8ee5aaaa6e64e7c6557fedf8ddb3cc5589a
108 changes: 108 additions & 0 deletions src/QMCWaveFunctions/tests/test_RotatedSPOs.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -21,6 +21,7 @@
#include "QMCWaveFunctions/EinsplineSetBuilder.h"
#include "QMCWaveFunctions/RotatedSPOs.h"
#include "checkMatrix.hpp"
#include "FakeSPO.h"

#include <stdio.h>
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stdio.h->cstdio

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This kind of change is starting to feel overly picky. Part of my motivation for #4559 was to make these kind of small but widespread updates to the code base separately. Then hopefully new code would pick up the changes by copying the updated code, and reviews would need to be less concerned about these kind of changes.

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Sorry about. Fair point. It is a line not part of this PR.
I actually just wanted to take a note as I was reading through the code base and raise awareness of developers.

#include <string>
Expand Down Expand Up @@ -640,4 +641,111 @@ TEST_CASE("RotatedSPOs construct delta matrix", "[wavefunction]")
CHECK(new_params2[i] == Approx(old_params[i]));
}

namespace testing
{
opt_variables_type& getMyVars(SPOSet& rot) { return rot.myVars; }
opt_variables_type& getMyVarsFull(RotatedSPOs& rot) { return rot.myVarsFull; }
std::vector<std::vector<QMCTraits::RealType>>& getHistoryParams(RotatedSPOs& rot) { return rot.history_params_; }
} // namespace testing

// Test using global rotation
TEST_CASE("RotatedSPOs read and write parameters", "[wavefunction]")
{
auto fake_spo = std::make_unique<FakeSPO>();
fake_spo->setOrbitalSetSize(4);
RotatedSPOs rot("fake_rot", std::move(fake_spo));
int nel = 2;
rot.buildOptVariables(nel);

optimize::VariableSet vs;
rot.checkInVariablesExclusive(vs);
vs[0] = 0.1;
vs[1] = 0.15;
vs[2] = 0.2;
vs[4] = 0.25;
rot.resetParametersExclusive(vs);

hdf_archive hout;
vs.writeToHDF("rot_vp.h5", hout);

rot.writeVariationalParameters(hout);

hout.close();
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auto fake_spo2 = std::make_unique<FakeSPO>();
fake_spo2->setOrbitalSetSize(4);

RotatedSPOs rot2("fake_rot", std::move(fake_spo2));
rot2.buildOptVariables(nel);

optimize::VariableSet vs2;
rot2.checkInVariablesExclusive(vs2);

hdf_archive hin;
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vs2.readFromHDF("rot_vp.h5", hin);
rot2.readVariationalParameters(hin);

opt_variables_type& var = testing::getMyVars(rot2);
CHECK(var[0] == Approx(vs[0]));
CHECK(var[1] == Approx(vs[1]));
CHECK(var[2] == Approx(vs[2]));
CHECK(var[3] == Approx(vs[3]));

opt_variables_type& full_var = testing::getMyVarsFull(rot2);
CHECK(full_var[0] == Approx(vs[0]));
CHECK(full_var[1] == Approx(vs[1]));
CHECK(full_var[2] == Approx(vs[2]));
CHECK(full_var[3] == Approx(vs[3]));
CHECK(full_var[4] == Approx(0.0));
CHECK(full_var[5] == Approx(0.0));
}

// Test using history list.
TEST_CASE("RotatedSPOs read and write parameters history", "[wavefunction]")
{
auto fake_spo = std::make_unique<FakeSPO>();
fake_spo->setOrbitalSetSize(4);
RotatedSPOs rot("fake_rot", std::move(fake_spo));
rot.set_use_global_rotation(false);
int nel = 2;
rot.buildOptVariables(nel);

optimize::VariableSet vs;
rot.checkInVariablesExclusive(vs);
vs[0] = 0.1;
vs[1] = 0.15;
vs[2] = 0.2;
vs[4] = 0.25;
rot.resetParametersExclusive(vs);

hdf_archive hout;
vs.writeToHDF("rot_vp_hist.h5", hout);

rot.writeVariationalParameters(hout);
hout.close();

auto fake_spo2 = std::make_unique<FakeSPO>();
fake_spo2->setOrbitalSetSize(4);

RotatedSPOs rot2("fake_rot", std::move(fake_spo2));
rot2.buildOptVariables(nel);

optimize::VariableSet vs2;
rot2.checkInVariablesExclusive(vs2);

hdf_archive hin;
vs2.readFromHDF("rot_vp_hist.h5", hin);
rot2.readVariationalParameters(hin);

opt_variables_type& var = testing::getMyVars(rot2);
CHECK(var[0] == Approx(vs[0]));
CHECK(var[1] == Approx(vs[1]));
CHECK(var[2] == Approx(vs[2]));
CHECK(var[3] == Approx(vs[3]));

auto hist = testing::getHistoryParams(rot2);
REQUIRE(hist.size() == 1);
REQUIRE(hist[0].size() == 4);
}

} // namespace qmcplusplus