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Refactor: change cal_proj() to cal_mul() in Exx_Opt_Orb #6506

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merged 1 commit into from
Sep 15, 2025
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Refactor: change cal_proj() to cal_mul() in Exx_Opt_Orb #6506

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96 changes: 47 additions & 49 deletions source/source_lcao/module_ri/exx_opt_orb.cpp
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Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -174,22 +174,19 @@ void Exx_Opt_Orb::generate_matrix(
const std::vector<std::vector<RI::Tensor<double>>> ms_abfs_abfs_I = cal_I( ms_abfs_abfs, T,I,T,I );
// < lcaos lcaos | lcaos lcaos > - < lcaos lcaos | abfs > * < abfs | abfs >.I * < abfs | lcaos lcaos >
const RI::Tensor<double> m_lcaoslcaos_lcaoslcaos_proj =
cal_proj_22(
ms_lcaoslcaos_lcaoslcaos.at(T).at(I).at(T).at(I),
ms_lcaoslcaos_lcaoslcaos.at(T).at(I).at(T).at(I) - cal_mul_22(
ms_lcaoslcaos_abfs.at(T).at(I).at(T).at(I),
ms_abfs_abfs_I,
ms_lcaoslcaos_abfs.at(T).at(I).at(T).at(I));
// < lcaos lcaos | jys > - < lcaos lcaos | abfs > * < abfs | abfs >.I * < abfs | jys >
const std::vector<RI::Tensor<double>> m_lcaoslcaos_jys_proj =
{cal_proj_21(
ms_lcaoslcaos_jys.at(T).at(I).at(T).at(I)[0],
{ms_lcaoslcaos_jys.at(T).at(I).at(T).at(I)[0] - cal_mul_21(
ms_lcaoslcaos_abfs.at(T).at(I).at(T).at(I),
ms_abfs_abfs_I,
{ms_jys_abfs.at(T).at(I).at(T).at(I)})};
// < jys | jys > - < jys | abfs > * < abfs | abfs >.I * < abfs | jys >
const std::vector<std::vector<RI::Tensor<double>>> m_jys_jys_proj =
{{cal_proj_11(
ms_jys_jys.at(T).at(I).at(T).at(I),
{{ms_jys_jys.at(T).at(I).at(T).at(I) - cal_mul_11(
{ms_jys_abfs.at(T).at(I).at(T).at(I)},
ms_abfs_abfs_I,
{ms_jys_abfs.at(T).at(I).at(T).at(I)})}};
Expand Down Expand Up @@ -228,42 +225,35 @@ void Exx_Opt_Orb::generate_matrix(
const std::vector<std::vector<RI::Tensor<double>>> ms_abfs_abfs_I = cal_I( ms_abfs_abfs, TA,IA,TB,IB );
// < lcaos lcaos | lcaos lcaos > - < lcaos lcaos | abfs > * < abfs | abfs >.I * < abfs | lcaos lcaos >
const RI::Tensor<double> m_lcaoslcaos_lcaoslcaos_proj =
cal_proj_22(
ms_lcaoslcaos_lcaoslcaos.at(TA).at(IA).at(TB).at(IB),
ms_lcaoslcaos_lcaoslcaos.at(TA).at(IA).at(TB).at(IB) - cal_mul_22(
ms_lcaoslcaos_abfs.at(TA).at(IA).at(TB).at(IB),
ms_abfs_abfs_I,
ms_lcaoslcaos_abfs.at(TA).at(IA).at(TB).at(IB));
// < lcaos lcaos | jys > - < lcaos lcaos | abfs > * < abfs | abfs >.I * < abfs | jys >
const std::vector<RI::Tensor<double>> m_lcaoslcaos_jys_proj =
{cal_proj_21(
ms_lcaoslcaos_jys.at(TA).at(IA).at(TB).at(IB)[0],
{ms_lcaoslcaos_jys.at(TA).at(IA).at(TB).at(IB)[0] - cal_mul_21(
ms_lcaoslcaos_abfs.at(TA).at(IA).at(TB).at(IB),
ms_abfs_abfs_I,
{ ms_jys_abfs.at(TA).at(IA).at(TA).at(IA), ms_jys_abfs.at(TA).at(IA).at(TB).at(IB) }),
cal_proj_21(
ms_lcaoslcaos_jys.at(TA).at(IA).at(TB).at(IB)[1],
ms_lcaoslcaos_jys.at(TA).at(IA).at(TB).at(IB)[1] - cal_mul_21(
ms_lcaoslcaos_abfs.at(TA).at(IA).at(TB).at(IB),
ms_abfs_abfs_I,
{ ms_jys_abfs.at(TB).at(IB).at(TA).at(IA), ms_jys_abfs.at(TB).at(IB).at(TB).at(IB) })};
// < jys | jys > - < jys | abfs > * < abfs | abfs >.I * < abfs | jys >
const std::vector<std::vector<RI::Tensor<double>>> m_jys_jys_proj =
{{cal_proj_11(
ms_jys_jys.at(TA).at(IA).at(TA).at(IA),
{{ms_jys_jys.at(TA).at(IA).at(TA).at(IA) - cal_mul_11(
{ ms_jys_abfs.at(TA).at(IA).at(TA).at(IA), ms_jys_abfs.at(TA).at(IA).at(TB).at(IB) },
ms_abfs_abfs_I,
{ ms_jys_abfs.at(TA).at(IA).at(TA).at(IA), ms_jys_abfs.at(TA).at(IA).at(TB).at(IB) }),
cal_proj_11(
ms_jys_jys.at(TA).at(IA).at(TB).at(IB),
ms_jys_jys.at(TA).at(IA).at(TB).at(IB) - cal_mul_11(
{ ms_jys_abfs.at(TA).at(IA).at(TA).at(IA), ms_jys_abfs.at(TA).at(IA).at(TB).at(IB) },
ms_abfs_abfs_I,
{ ms_jys_abfs.at(TB).at(IB).at(TA).at(IA), ms_jys_abfs.at(TB).at(IB).at(TB).at(IB) }) },
{cal_proj_11(
ms_jys_jys.at(TB).at(IB).at(TA).at(IA),
{ms_jys_jys.at(TB).at(IB).at(TA).at(IA) - cal_mul_11(
{ ms_jys_abfs.at(TB).at(IB).at(TA).at(IA), ms_jys_abfs.at(TB).at(IB).at(TB).at(IB) },
ms_abfs_abfs_I,
{ ms_jys_abfs.at(TA).at(IA).at(TA).at(IA), ms_jys_abfs.at(TA).at(IA).at(TB).at(IB) }),
cal_proj_11(
ms_jys_jys.at(TB).at(IB).at(TB).at(IB),
ms_jys_jys.at(TB).at(IB).at(TB).at(IB) - cal_mul_11(
{ ms_jys_abfs.at(TB).at(IB).at(TA).at(IA), ms_jys_abfs.at(TB).at(IB).at(TB).at(IB) },
ms_abfs_abfs_I,
{ ms_jys_abfs.at(TB).at(IB).at(TA).at(IA), ms_jys_abfs.at(TB).at(IB).at(TB).at(IB) }) }};
Expand Down Expand Up @@ -301,86 +291,94 @@ void Exx_Opt_Orb::generate_matrix(
}
}

// m_big - m_left * m_middle * m_right.T
RI::Tensor<double> Exx_Opt_Orb::cal_proj_22(
const RI::Tensor<double> & m_big,
// m_left * m_middle * m_right.T
RI::Tensor<double> Exx_Opt_Orb::cal_mul_22(
const std::vector<RI::Tensor<double>> & m_left,
const std::vector<std::vector<RI::Tensor<double>>> & m_middle,
const std::vector<RI::Tensor<double>> & m_right ) const
{
ModuleBase::TITLE("Exx_Opt_Orb::cal_proj_22");
RI::Tensor<double> m_proj = m_big.copy();
ModuleBase::TITLE("Exx_Opt_Orb::cal_mul_22");
RI::Tensor<double> m_mul;
for( size_t il=0; il!=m_left.size(); ++il )
{
for( size_t ir=0; ir!=m_right.size(); ++ir )
{
// m_proj = m_proj - m_left[il] * m_middle[il][ir] * m_right[ir].T;
// m_mul += m_left[il] * m_middle[il][ir] * m_right[ir].T;
const RI::Tensor<double> m_lm = RI::Tensor_Multiply::x0x1y1_x0x1a_ay1(m_left[il], m_middle[il][ir]);
const RI::Tensor<double> m_lmr = RI::Tensor_Multiply::x0x1y0y1_x0x1a_y0y1a(m_lm, m_right[ir]);
m_proj -= m_lmr;
if(m_mul.empty())
{ m_mul = std::move(m_lmr); }
else
{ m_mul += m_lmr; }
}
}
return m_proj;
return m_mul;
}
RI::Tensor<double> Exx_Opt_Orb::cal_proj_21(
const RI::Tensor<double> & m_big,
RI::Tensor<double> Exx_Opt_Orb::cal_mul_21(
const std::vector<RI::Tensor<double>> & m_left,
const std::vector<std::vector<RI::Tensor<double>>> & m_middle,
const std::vector<RI::Tensor<double>> & m_right ) const
{
ModuleBase::TITLE("Exx_Opt_Orb::cal_proj_21");
RI::Tensor<double> m_proj = m_big.copy();
ModuleBase::TITLE("Exx_Opt_Orb::cal_mul_21");
RI::Tensor<double> m_mul;
for( size_t il=0; il!=m_left.size(); ++il )
{
for( size_t ir=0; ir!=m_right.size(); ++ir )
{
// m_proj = m_proj - m_left[il] * m_middle[il][ir] * m_right[ir].T;
// m_mul += m_left[il] * m_middle[il][ir] * m_right[ir].T;
const RI::Tensor<double> m_lm = RI::Tensor_Multiply::x0x1y1_x0x1a_ay1(m_left[il], m_middle[il][ir]);
const RI::Tensor<double> m_lmr = RI::Tensor_Multiply::x0x1y0_x0x1a_y0a(m_lm, m_right[ir]);
m_proj -= m_lmr;
if(m_mul.empty())
{ m_mul = std::move(m_lmr); }
else
{ m_mul += m_lmr; }
}
}
return m_proj;
return m_mul;
}
RI::Tensor<double> Exx_Opt_Orb::cal_proj_12(
const RI::Tensor<double> & m_big,
RI::Tensor<double> Exx_Opt_Orb::cal_mul_12(
const std::vector<RI::Tensor<double>> & m_left,
const std::vector<std::vector<RI::Tensor<double>>> & m_middle,
const std::vector<RI::Tensor<double>> & m_right ) const
{
ModuleBase::TITLE("Exx_Opt_Orb::cal_proj_12");
RI::Tensor<double> m_proj = m_big.copy();
ModuleBase::TITLE("Exx_Opt_Orb::cal_mul_12");
RI::Tensor<double> m_mul;
for( size_t il=0; il!=m_left.size(); ++il )
{
for( size_t ir=0; ir!=m_right.size(); ++ir )
{
// m_proj = m_proj - m_left[il] * m_middle[il][ir] * m_right[ir].T;
// m_mul += m_left[il] * m_middle[il][ir] * m_right[ir].T;
const RI::Tensor<double> m_lm = RI::Tensor_Multiply::x0y1_x0a_ay1(m_left[il], m_middle[il][ir]);
const RI::Tensor<double> m_lmr = RI::Tensor_Multiply::x0y0y1_x0a_y0y1a(m_lm, m_right[ir]);
m_proj -= m_lmr;
if(m_mul.empty())
{ m_mul = std::move(m_lmr); }
else
{ m_mul += m_lmr; }
}
}
return m_proj;
return m_mul;
}
RI::Tensor<double> Exx_Opt_Orb::cal_proj_11(
const RI::Tensor<double> & m_big,
RI::Tensor<double> Exx_Opt_Orb::cal_mul_11(
const std::vector<RI::Tensor<double>> & m_left,
const std::vector<std::vector<RI::Tensor<double>>> & m_middle,
const std::vector<RI::Tensor<double>> & m_right ) const
{
ModuleBase::TITLE("Exx_Opt_Orb::cal_proj_11");
RI::Tensor<double> m_proj = m_big.copy();
ModuleBase::TITLE("Exx_Opt_Orb::cal_mul_11");
RI::Tensor<double> m_mul;
for( size_t il=0; il!=m_left.size(); ++il )
{
for( size_t ir=0; ir!=m_right.size(); ++ir )
{
// m_proj = m_proj - m_left[il] * m_middle[il][ir] * m_right[ir].T;
// m_mul += m_left[il] * m_middle[il][ir] * m_right[ir].T;
const RI::Tensor<double> m_lm = RI::Tensor_Multiply::x0y1_x0a_ay1(m_left[il], m_middle[il][ir]);
const RI::Tensor<double> m_lmr = RI::Tensor_Multiply::x0y0_x0a_y0a(m_lm, m_right[ir]);
m_proj -= m_lmr;
if(m_mul.empty())
{ m_mul = std::move(m_lmr); }
else
{ m_mul += m_lmr; }
}
}
return m_proj;
return m_mul;
}

std::vector<std::vector<RI::Tensor<double>>> Exx_Opt_Orb::cal_I(
Expand Down
12 changes: 4 additions & 8 deletions source/source_lcao/module_ri/exx_opt_orb.h
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Original file line number Diff line number Diff line change
Expand Up @@ -23,23 +23,19 @@ class Exx_Opt_Orb
std::vector<std::vector<RI::Tensor<double>>> cal_I(
const std::map<size_t,std::map<size_t,std::map<size_t,std::map<size_t,RI::Tensor<double>>>>> &ms,
const size_t TA, const size_t IA, const size_t TB, const size_t IB ) const;
RI::Tensor<double> cal_proj_22(
const RI::Tensor<double> & m_big,
RI::Tensor<double> cal_mul_22(
const std::vector<RI::Tensor<double>> & m_left,
const std::vector<std::vector<RI::Tensor<double>>> & m_middle,
const std::vector<RI::Tensor<double>> & m_right ) const;
RI::Tensor<double> cal_proj_21(
const RI::Tensor<double> & m_big,
RI::Tensor<double> cal_mul_21(
const std::vector<RI::Tensor<double>> & m_left,
const std::vector<std::vector<RI::Tensor<double>>> & m_middle,
const std::vector<RI::Tensor<double>> & m_right ) const;
RI::Tensor<double> cal_proj_12(
const RI::Tensor<double> & m_big,
RI::Tensor<double> cal_mul_12(
const std::vector<RI::Tensor<double>> & m_left,
const std::vector<std::vector<RI::Tensor<double>>> & m_middle,
const std::vector<RI::Tensor<double>> & m_right ) const;
RI::Tensor<double> cal_proj_11(
const RI::Tensor<double> & m_big,
RI::Tensor<double> cal_mul_11(
const std::vector<RI::Tensor<double>> & m_left,
const std::vector<std::vector<RI::Tensor<double>>> & m_middle,
const std::vector<RI::Tensor<double>> & m_right ) const;
Expand Down
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