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Modified atomSphericalData and atomSphericalDataContainer, optimized …
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…atomSevereFunction
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Avirup Sircar committed Sep 8, 2024
1 parent 15188ee commit 67201d1
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Showing 15 changed files with 235 additions and 110 deletions.
49 changes: 37 additions & 12 deletions analysis/classicalEnrichmentComparison/KSDFTClassical/TestKohnShamDft.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -138,12 +138,19 @@ double rho1sOrbital(const dftefe::utils::Point &point, const std::vector<dftefe:
std::vector<double>
operator()(const std::vector<utils::Point> &points) const
{
double ylm00 = atoms::Clm(0, 0) * atoms::Dm(0) * atoms::Plm(0, 0, 1) * atoms::Qm(0, 0);
std::vector<double> ret(0);
ret.resize(points.size());
for (unsigned int i = 0 ; i < points.size() ; i++)
{
ret[i] = (*this)(points[i]);
}
for (size_type atomId = 0 ; atomId < d_atomCoordinatesVec.size() ; atomId++)
{
utils::Point origin(d_atomCoordinatesVec[atomId]);
auto vec = d_atomSphericalDataContainer->getSphericalData(d_atomSymbolVec[atomId], "density");
for(auto &enrichmentObjId : vec)
for (unsigned int i = 0 ; i < points.size() ; i++)
{
ret[i] = ret[i] + std::abs(enrichmentObjId->getValue(points[i], origin) * (1/ylm00));
}
}
return ret;
}
};
Expand Down Expand Up @@ -194,10 +201,19 @@ double rho1sOrbital(const dftefe::utils::Point &point, const std::vector<dftefe:
{
std::vector<double> ret(0);
ret.resize(points.size());
for (unsigned int i = 0 ; i < points.size() ; i++)
{
ret[i] = (*this)(points[i]);
}
for (size_type atomId = 0 ; atomId < d_atomCoordinatesVec.size() ; atomId++)
{
utils::Point origin(d_atomCoordinatesVec[atomId]);
auto vec = d_atomSphericalDataContainer->getSphericalData(d_atomSymbolVec[atomId], "vnuclear");
for (unsigned int i = 0 ; i < points.size() ; i++)
{
for(auto &enrichmentObjId : vec)
{
ret[i] = ret[i] + std::abs(enrichmentObjId->getValue(points[i], origin) *
((*d_b)(points[i])));
}
}
}
return ret;
}
};
Expand Down Expand Up @@ -247,10 +263,19 @@ double rho1sOrbital(const dftefe::utils::Point &point, const std::vector<dftefe:
{
std::vector<double> ret(0);
ret.resize(points.size());
for (unsigned int i = 0 ; i < points.size() ; i++)
{
ret[i] = (*this)(points[i]);
}
for (size_type atomId = 0 ; atomId < d_atomCoordinatesVec.size() ; atomId++)
{
utils::Point origin(d_atomCoordinatesVec[atomId]);
auto vec = d_atomSphericalDataContainer->getSphericalData(d_atomSymbolVec[atomId], "orbital");
for (unsigned int i = 0 ; i < points.size() ; i++)
{
for(auto &enrichmentObjId : vec)
{
double val = enrichmentObjId->getValue(points[i], origin);
ret[i] = ret[i] + std::abs(val * val * (*d_vext)(points[i]));
}
}
}
return ret;
}
};
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4 changes: 2 additions & 2 deletions analysis/classicalEnrichmentComparison/KSDFTOrthoEFE/CMakeLists.txt
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Original file line number Diff line number Diff line change
Expand Up @@ -17,6 +17,6 @@ add_subdirectory(${MAIN_PROJECT_DIR}/src/ksdft ${MAIN_PROJECT_DIR}/test/ksdft/li

if(ENABLE_MPI)
add_compile_definitions(DFTEFE_WITH_MPI)
add_executable(TestKohnShamDft_case1 ${MAIN_PROJECT_DIR}/analysis/classicalEnrichmentComparison/KSDFTOrthoEFE/TestKohnShamDft.cpp)
target_link_libraries(TestKohnShamDft_case1 PUBLIC dft-efe-basis dft-efe-electrostatics dft-efe-ksdft dft-efe-utils dft-efe-quadrature dft-efe-linalg dft-efe-atoms)
add_executable(TestKohnShamDft_case5 ${MAIN_PROJECT_DIR}/analysis/classicalEnrichmentComparison/KSDFTOrthoEFE/TestKohnShamDft.cpp)
target_link_libraries(TestKohnShamDft_case5 PUBLIC dft-efe-basis dft-efe-electrostatics dft-efe-ksdft dft-efe-utils dft-efe-quadrature dft-efe-linalg dft-efe-atoms)
endif()
74 changes: 54 additions & 20 deletions analysis/classicalEnrichmentComparison/KSDFTOrthoEFE/TestKohnShamDft.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -123,12 +123,19 @@ T readParameter(std::string ParamFile, std::string param, utils::ConditionalOStr
std::vector<double>
operator()(const std::vector<utils::Point> &points) const
{
double ylm00 = atoms::Clm(0, 0) * atoms::Dm(0) * atoms::Plm(0, 0, 1) * atoms::Qm(0, 0);
std::vector<double> ret(0);
ret.resize(points.size());
for (unsigned int i = 0 ; i < points.size() ; i++)
{
ret[i] = (*this)(points[i]);
}
for (size_type atomId = 0 ; atomId < d_atomCoordinatesVec.size() ; atomId++)
{
utils::Point origin(d_atomCoordinatesVec[atomId]);
auto vec = d_atomSphericalDataContainer->getSphericalData(d_atomSymbolVec[atomId], "density");
for(auto &enrichmentObjId : vec)
for (unsigned int i = 0 ; i < points.size() ; i++)
{
ret[i] = ret[i] + std::abs(enrichmentObjId->getValue(points[i], origin) * (1/ylm00));
}
}
return ret;
}
};
Expand Down Expand Up @@ -181,10 +188,19 @@ T readParameter(std::string ParamFile, std::string param, utils::ConditionalOStr
{
std::vector<double> ret(0);
ret.resize(points.size());
for (unsigned int i = 0 ; i < points.size() ; i++)
{
ret[i] = (*this)(points[i]);
}
for (size_type atomId = 0 ; atomId < d_atomCoordinatesVec.size() ; atomId++)
{
utils::Point origin(d_atomCoordinatesVec[atomId]);
auto vec = d_atomSphericalDataContainer->getSphericalData(d_atomSymbolVec[atomId], "vtotal");
for (unsigned int i = 0 ; i < points.size() ; i++)
{
for(auto &enrichmentObjId : vec)
{
ret[i] = ret[i] + std::abs(enrichmentObjId->getValue(points[i], origin) *
((*d_b)(points[i]) + (*d_rho)(points[i])));
}
}
}
return ret;
}
};
Expand Down Expand Up @@ -235,10 +251,19 @@ T readParameter(std::string ParamFile, std::string param, utils::ConditionalOStr
{
std::vector<double> ret(0);
ret.resize(points.size());
for (unsigned int i = 0 ; i < points.size() ; i++)
{
ret[i] = (*this)(points[i]);
}
for (size_type atomId = 0 ; atomId < d_atomCoordinatesVec.size() ; atomId++)
{
utils::Point origin(d_atomCoordinatesVec[atomId]);
auto vec = d_atomSphericalDataContainer->getSphericalData(d_atomSymbolVec[atomId], "vnuclear");
for (unsigned int i = 0 ; i < points.size() ; i++)
{
for(auto &enrichmentObjId : vec)
{
ret[i] = ret[i] + std::abs(enrichmentObjId->getValue(points[i], origin) *
((*d_b)(points[i])));
}
}
}
return ret;
}
};
Expand Down Expand Up @@ -288,10 +313,19 @@ T readParameter(std::string ParamFile, std::string param, utils::ConditionalOStr
{
std::vector<double> ret(0);
ret.resize(points.size());
for (unsigned int i = 0 ; i < points.size() ; i++)
{
ret[i] = (*this)(points[i]);
}
for (size_type atomId = 0 ; atomId < d_atomCoordinatesVec.size() ; atomId++)
{
utils::Point origin(d_atomCoordinatesVec[atomId]);
auto vec = d_atomSphericalDataContainer->getSphericalData(d_atomSymbolVec[atomId], "orbital");
for (unsigned int i = 0 ; i < points.size() ; i++)
{
for(auto &enrichmentObjId : vec)
{
double val = enrichmentObjId->getValue(points[i], origin);
ret[i] = ret[i] + std::abs(val * val * (*d_vext)(points[i]));
}
}
}
return ret;
}
};
Expand Down Expand Up @@ -1114,8 +1148,8 @@ int main(int argc, char** argv)
*externalPotentialFunction,
linAlgOpContext,
*MContextForInv,
*MContext,
/**MContextForInv,*/
/**MContext,*/
*MContextForInv,
*MInvContext);

// add device synchronize for gpu
Expand Down Expand Up @@ -1174,8 +1208,8 @@ int main(int argc, char** argv)
*externalPotentialFunction,
linAlgOpContext,
*MContextForInv,
*MContext,
/**MContextForInv,*/
/**MContext,*/
*MContextForInv,
*MInvContext);

// add device synchronize for gpu
Expand Down
75 changes: 37 additions & 38 deletions src/atoms/AtomSevereFunction.t.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -55,14 +55,13 @@ namespace dftefe
for (size_type atomId = 0; atomId < d_atomCoordinatesVec.size();
atomId++)
{
auto vec = d_atomSphericalDataContainer->getSphericalData(
d_atomSymbolVec[atomId], d_fieldName);
utils::Point origin(d_atomCoordinatesVec[atomId]);
for (auto &enrichmentObjId :
d_atomSphericalDataContainer->getSphericalData(
d_atomSymbolVec[atomId], d_fieldName))
for (auto &enrichmentObjId : vec)
{
retValue =
retValue + enrichmentObjId->getValue(point, origin) *
enrichmentObjId->getValue(point, origin);
double val = enrichmentObjId->getValue(point, origin);
retValue = retValue + val * val;
}
}
}
Expand All @@ -71,69 +70,69 @@ namespace dftefe
for (size_type atomId = 0; atomId < d_atomCoordinatesVec.size();
atomId++)
{
auto vec = d_atomSphericalDataContainer->getSphericalData(
d_atomSymbolVec[atomId], d_fieldName);
utils::Point origin(d_atomCoordinatesVec[atomId]);
for (auto &enrichmentObjId :
d_atomSphericalDataContainer->getSphericalData(
d_atomSymbolVec[atomId], d_fieldName))
for (auto &enrichmentObjId : vec)
{
std::vector<double> val =
enrichmentObjId->getGradientValue(point, origin);
for (size_type iDim = 0; iDim < dim; iDim++)
{
retValue =
retValue +
enrichmentObjId->getGradientValue(point, origin)[iDim] *
enrichmentObjId->getGradientValue(point,
origin)[iDim];
retValue = retValue + val[iDim] * val[iDim];
}
}
}
}
return retValue;
}

// check for r!=0 gradient.
template <unsigned int dim>
std::vector<double>
AtomSevereFunction<dim>::operator()(
const std::vector<utils::Point> &points) const
{
const size_type N = points.size();
std::vector<double> retValue(N, 0.0);
for (unsigned int iPoint = 0; iPoint < N; ++iPoint)
if (d_derivativeType == 0)
{
if (d_derivativeType == 0)
for (size_type atomId = 0; atomId < d_atomCoordinatesVec.size();
atomId++)
{
for (size_type atomId = 0; atomId < d_atomCoordinatesVec.size();
atomId++)
auto vec = d_atomSphericalDataContainer->getSphericalData(
d_atomSymbolVec[atomId], d_fieldName);
utils::Point origin(d_atomCoordinatesVec[atomId]);
for (unsigned int iPoint = 0; iPoint < N; ++iPoint)
{
utils::Point origin(d_atomCoordinatesVec[atomId]);
for (auto &enrichmentObjId :
d_atomSphericalDataContainer->getSphericalData(
d_atomSymbolVec[atomId], d_fieldName))
for (auto &enrichmentObjId : vec)
{
retValue[iPoint] =
retValue[iPoint] +
enrichmentObjId->getValue(points[iPoint], origin) *
enrichmentObjId->getValue(points[iPoint], origin);
double val =
enrichmentObjId->getValue(points[iPoint], origin);
retValue[iPoint] = retValue[iPoint] + val * val;
}
}
}
if (d_derivativeType == 1)
}
if (d_derivativeType == 1)
{
for (size_type atomId = 0; atomId < d_atomCoordinatesVec.size();
atomId++)
{
for (size_type atomId = 0; atomId < d_atomCoordinatesVec.size();
atomId++)
auto vec = d_atomSphericalDataContainer->getSphericalData(
d_atomSymbolVec[atomId], d_fieldName);
utils::Point origin(d_atomCoordinatesVec[atomId]);
for (unsigned int iPoint = 0; iPoint < N; ++iPoint)
{
utils::Point origin(d_atomCoordinatesVec[atomId]);
for (auto &enrichmentObjId :
d_atomSphericalDataContainer->getSphericalData(
d_atomSymbolVec[atomId], d_fieldName))
for (auto &enrichmentObjId : vec)
{
std::vector<double> val =
enrichmentObjId->getGradientValue(points[iPoint],
origin);
for (size_type iDim = 0; iDim < dim; iDim++)
{
retValue[iPoint] =
retValue[iPoint] +
enrichmentObjId->getGradientValue(points[iPoint],
origin)[iDim] *
enrichmentObjId->getGradientValue(points[iPoint],
origin)[iDim];
retValue[iPoint] + val[iDim] * val[iDim];
}
}
}
Expand Down
26 changes: 13 additions & 13 deletions src/atoms/AtomSphericalData.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -623,9 +623,9 @@ namespace dftefe
AtomSphericalData::getSphericalData(const std::string fieldName) const
{
auto it = d_sphericalData.find(fieldName);
utils::throwException(it != d_sphericalData.end(),
"FieldName " + fieldName +
" not while parsing the XML file:" + d_fileName);
DFTEFE_AssertWithMsg(it != d_sphericalData.end(),
"FieldName " + fieldName +
" not while parsing the XML file:" + d_fileName);
return it->second;
}

Expand All @@ -635,13 +635,13 @@ namespace dftefe
const std::vector<int> &qNumbers) const
{
auto it = d_sphericalData.find(fieldName);
utils::throwException(it != d_sphericalData.end(),
"Unable to find the field " + fieldName +
" while parsing the XML file " + d_fileName);
DFTEFE_AssertWithMsg(it != d_sphericalData.end(),
"Unable to find the field " + fieldName +
" while parsing the XML file " + d_fileName);
auto iter = d_qNumbersToIdMap.find(fieldName);
utils::throwException(iter != d_qNumbersToIdMap.end(),
"Unable to find the field " + fieldName +
" while parsing the XML file " + d_fileName);
DFTEFE_AssertWithMsg(iter != d_qNumbersToIdMap.end(),
"Unable to find the field " + fieldName +
" while parsing the XML file " + d_fileName);
auto iterQNumberToId = (iter->second).find(qNumbers);
if (iterQNumberToId != (iter->second).end())
return *((it->second).begin() + iterQNumberToId->second);
Expand All @@ -651,10 +651,10 @@ namespace dftefe
for (size_type i = 0; i < qNumbers.size(); i++)
s += std::to_string(qNumbers[i]) + " ";

utils::throwException(false,
"Unable to find the qNumbers " + s + " for " +
" the field " + fieldName +
" while parsing the XML file " + d_fileName);
DFTEFE_AssertWithMsg(false,
"Unable to find the qNumbers " + s + " for " +
" the field " + fieldName +
" while parsing the XML file " + d_fileName);
return *((it->second).begin() + iterQNumberToId->second);
}
}
Expand Down
9 changes: 5 additions & 4 deletions src/atoms/AtomSphericalData.h
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Original file line number Diff line number Diff line change
Expand Up @@ -91,11 +91,12 @@ namespace dftefe
std::string d_fileName;
std::vector<std::string> d_fieldNames;
std::vector<std::string> d_metadataNames;
std::map<std::string, std::vector<std::shared_ptr<SphericalData>>>
std::unordered_map<std::string,
std::vector<std::shared_ptr<SphericalData>>>
d_sphericalData;
std::map<std::string, std::map<std::vector<int>, size_type>>
d_qNumbersToIdMap;
std::map<std::string, std::string> d_metadata;
std::unordered_map<std::string, std::map<std::vector<int>, size_type>>
d_qNumbersToIdMap;
std::unordered_map<std::string, std::string> d_metadata;
};
} // end of namespace atoms
} // end of namespace dftefe
Expand Down
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