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Expand tests.

This commit is contained in:
Ye Luo 2022-01-25 17:23:10 -06:00
parent 1aa169a5a6
commit edcd4cc69f
3 changed files with 71 additions and 41 deletions
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7
src/QMCHamiltonians/NonLocalECPComponent.cpp
View File

@ -50,6 +50,13 @@ void NonLocalECPComponent::initVirtualParticle(const ParticleSet& qp)
outputManager.resume();
}
void NonLocalECPComponent::deleteVirtualParticle()
{
if (VP)
delete VP;
VP = nullptr;
}
void NonLocalECPComponent::add(int l, RadialPotentialType* pp)
{
angpp_m.push_back(l);

1
src/QMCHamiltonians/NonLocalECPComponent.h
View File

@ -242,6 +242,7 @@ public:
void print(std::ostream& os);
void initVirtualParticle(const ParticleSet& qp);
void deleteVirtualParticle();
inline void setRmax(int rmax) { Rmax = rmax; }
inline RealType getRmax() const { return Rmax; }

104
src/QMCHamiltonians/tests/test_ecp.cpp
View File

@ -279,6 +279,8 @@ TEST_CASE("Evaluate_ecp", "[hamiltonian]")
NonLocalECPComponent* nlpp = ecp.pp_nonloc.get();
REQUIRE(nlpp != nullptr);
//This line is required because the randomized quadrature Lattice is set by
//random number generator in NonLocalECPotential. We take the unrotated
//quadrature Lattice instead...
@ -296,18 +298,28 @@ TEST_CASE("Evaluate_ecp", "[hamiltonian]")
double logpsi = psi.evaluateLog(elec);
REQUIRE(logpsi == Approx(5.1497823982));
double Value1(0.0);
//Using SoA distance tables, hence the guard.
for (int jel = 0; jel < elec.getTotalNum(); jel++)
auto test_evaluateOne = [&]()
{
const auto& dist = myTable.getDistRow(jel);
const auto& displ = myTable.getDisplRow(jel);
for (int iat = 0; iat < ions.getTotalNum(); iat++)
if (nlpp != nullptr && dist[iat] < nlpp->getRmax())
Value1 += nlpp->evaluateOne(elec, iat, psi, jel, dist[iat], -displ[iat], false);
double Value1(0.0);
//Using SoA distance tables, hence the guard.
for (int jel = 0; jel < elec.getTotalNum(); jel++)
{
const auto& dist = myTable.getDistRow(jel);
const auto& displ = myTable.getDisplRow(jel);
for (int iat = 0; iat < ions.getTotalNum(); iat++)
if (nlpp != nullptr && dist[iat] < nlpp->getRmax())
Value1 += nlpp->evaluateOne(elec, iat, psi, jel, dist[iat], -displ[iat], false);
}
//These numbers are validated against an alternate code path via wavefunction tester.
CHECK(Value1 == Approx(6.9015710211e-02));
};
{
test_evaluateOne();
nlpp->initVirtualParticle(elec);
test_evaluateOne();
nlpp->deleteVirtualParticle();
}
//These numbers are validated against an alternate code path via wavefunction tester.
REQUIRE(Value1 == Approx(6.9015710211e-02));
opt_variables_type optvars;
std::vector<ValueType> dlogpsi;
@ -317,39 +329,49 @@ TEST_CASE("Evaluate_ecp", "[hamiltonian]")
optvars.resetIndex();
const int NumOptimizables(optvars.size());
psi.checkOutVariables(optvars);
dlogpsi.resize(NumOptimizables, ValueType(0));
dhpsioverpsi.resize(NumOptimizables, ValueType(0));
psi.evaluateDerivatives(elec, optvars, dlogpsi, dhpsioverpsi);
REQUIRE(std::real(dlogpsi[0]) == Approx(-0.2211666667));
REQUIRE(std::real(dlogpsi[2]) == Approx(-0.1215));
REQUIRE(std::real(dlogpsi[3]) == Approx(0.0));
REQUIRE(std::real(dlogpsi[9]) == Approx(-0.0853333333));
REQUIRE(std::real(dlogpsi[10]) == Approx(-0.745));
REQUIRE(std::real(dhpsioverpsi[0]) == Approx(-0.6463306581));
REQUIRE(std::real(dhpsioverpsi[2]) == Approx(1.5689981479));
REQUIRE(std::real(dhpsioverpsi[3]) == Approx(0.0));
REQUIRE(std::real(dhpsioverpsi[9]) == Approx(0.279561213));
REQUIRE(std::real(dhpsioverpsi[10]) == Approx(-0.3968828778));
Value1 = 0.0;
//Using SoA distance tables, hence the guard.
for (int jel = 0; jel < elec.getTotalNum(); jel++)
auto test_evaluateValueAndDerivatives = [&]()
{
const auto& dist = myTable.getDistRow(jel);
const auto& displ = myTable.getDisplRow(jel);
for (int iat = 0; iat < ions.getTotalNum(); iat++)
if (nlpp != nullptr && dist[iat] < nlpp->getRmax())
Value1 += nlpp->evaluateValueAndDerivatives(elec, iat, psi, jel, dist[iat], -displ[iat], optvars, dlogpsi,
dhpsioverpsi);
}
REQUIRE(Value1 == Approx(6.9015710211e-02));
dlogpsi.resize(NumOptimizables, ValueType(0));
dhpsioverpsi.resize(NumOptimizables, ValueType(0));
psi.evaluateDerivatives(elec, optvars, dlogpsi, dhpsioverpsi);
REQUIRE(std::real(dlogpsi[0]) == Approx(-0.2211666667));
REQUIRE(std::real(dlogpsi[2]) == Approx(-0.1215));
REQUIRE(std::real(dlogpsi[3]) == Approx(0.0));
REQUIRE(std::real(dlogpsi[9]) == Approx(-0.0853333333));
REQUIRE(std::real(dlogpsi[10]) == Approx(-0.745));
REQUIRE(std::real(dhpsioverpsi[0]) == Approx(-0.6379341942));
REQUIRE(std::real(dhpsioverpsi[2]) == Approx(1.5269279991));
REQUIRE(std::real(dhpsioverpsi[3]) == Approx(-0.0355730676));
REQUIRE(std::real(dhpsioverpsi[9]) == Approx(0.279561213));
REQUIRE(std::real(dhpsioverpsi[10]) == Approx(-0.3968763604));
REQUIRE(std::real(dhpsioverpsi[0]) == Approx(-0.6463306581));
REQUIRE(std::real(dhpsioverpsi[2]) == Approx(1.5689981479));
REQUIRE(std::real(dhpsioverpsi[3]) == Approx(0.0));
REQUIRE(std::real(dhpsioverpsi[9]) == Approx(0.279561213));
REQUIRE(std::real(dhpsioverpsi[10]) == Approx(-0.3968828778));
double Value1 = 0.0;
//Using SoA distance tables, hence the guard.
for (int jel = 0; jel < elec.getTotalNum(); jel++)
{
const auto& dist = myTable.getDistRow(jel);
const auto& displ = myTable.getDisplRow(jel);
for (int iat = 0; iat < ions.getTotalNum(); iat++)
if (nlpp != nullptr && dist[iat] < nlpp->getRmax())
Value1 += nlpp->evaluateValueAndDerivatives(elec, iat, psi, jel, dist[iat], -displ[iat], optvars, dlogpsi,
dhpsioverpsi);
}
CHECK(Value1 == Approx(6.9015710211e-02));
CHECK(std::real(dhpsioverpsi[0]) == Approx(-0.6379341942));
CHECK(std::real(dhpsioverpsi[2]) == Approx(1.5269279991));
CHECK(std::real(dhpsioverpsi[3]) == Approx(-0.0355730676));
CHECK(std::real(dhpsioverpsi[9]) == Approx(0.279561213));
CHECK(std::real(dhpsioverpsi[10]) == Approx(-0.3968763604));
};
{
test_evaluateValueAndDerivatives();
nlpp->initVirtualParticle(elec);
test_evaluateValueAndDerivatives();
nlpp->deleteVirtualParticle();
}
double Value2(0.0);
double Value3(0.0);