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Perf: Accelerate cal_overlap in get_s calculation. #6460

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merged 1 commit into from
Aug 27, 2025
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Perf: Accelerate cal_overlap in get_s calculation. #6460

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6 changes: 3 additions & 3 deletions source/source_base/vector3.h
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Original file line number Diff line number Diff line change
Expand Up @@ -170,11 +170,11 @@ template <class T> class Vector3
}

/**
* @brief Get the square of nomr of a Vector3
* @brief Get the square of norm of a Vector3
*
* @return T
*/
T norm2(void) const
inline T norm2(void) const
{
return x * x + y * y + z * z;
}
Expand All @@ -184,7 +184,7 @@ template <class T> class Vector3
*
* @return T
*/
T norm(void) const
inline T norm(void) const
{
return sqrt(norm2());
}
Expand Down
7 changes: 0 additions & 7 deletions source/source_basis/module_ao/ORB_gaunt_table.cpp
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Expand Up @@ -154,13 +154,6 @@ void ORB_gaunt_table::init_Ylm_Gaunt
}
*/

int ORB_gaunt_table::get_lm_index(
const int l,
const int m)
{
return l*l+m;
}


///effective pointers
int ORB_gaunt_table::EP_EL(const int& L)
Expand Down
5 changes: 4 additions & 1 deletion source/source_basis/module_ao/ORB_gaunt_table.h
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Expand Up @@ -86,7 +86,10 @@ class ORB_gaunt_table
/// ------------------------------------
void init_Gaunt(const int &lmax);

static int get_lm_index(const int l, const int m);
static inline int get_lm_index(const int l, const int m)
{
return l*l+m;
}

static int Index_M(const int& m);

Expand Down
69 changes: 41 additions & 28 deletions source/source_lcao/center2_orb-orb11.cpp
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Expand Up @@ -58,17 +58,20 @@ void Center2_Orb::Orb11::init_radial_table(const std::set<size_t>& radials)
const size_t rmesh = Center2_Orb::get_rmesh(this->nA.getRcut(), this->nB.getRcut(), dr_);

std::set<size_t> radials_used;
for (const size_t& ir: radials) {
if (ir < rmesh) {
for (const size_t& ir: radials)
{
if (ir < rmesh)
{
radials_used.insert(ir);
}
}
}
}

for (int LAB = std::abs(LA - LB); LAB <= LA + LB; ++LAB)
{
if ((LAB - std::abs(LA - LB)) % 2 == 1) { // if LA+LB-LAB == odd, then Gaunt_Coefficients = 0
if ((LAB - std::abs(LA - LB)) % 2 == 1) // if LA+LB-LAB == odd, then Gaunt_Coefficients = 0
{
continue;
}
}

this->Table_r[LAB].resize(rmesh, 0);
this->Table_dr[LAB].resize(rmesh, 0);
Expand Down Expand Up @@ -97,9 +100,10 @@ double Center2_Orb::Orb11::cal_overlap(const ModuleBase::Vector3<double>& RA,
const double distance = (distance_true >= tiny1) ? distance_true : distance_true + tiny1;
const double RcutA = this->nA.getRcut();
const double RcutB = this->nB.getRcut();
if (distance > (RcutA + RcutB)) {
if (distance > (RcutA + RcutB))
{
return 0.0;
}
}

const int LA = this->nA.getL();
const int LB = this->nB.getL();
Expand All @@ -112,6 +116,9 @@ double Center2_Orb::Orb11::cal_overlap(const ModuleBase::Vector3<double>& RA,
rly);

double overlap = 0.0;
const int idx1 = this->MGT.get_lm_index(LA, mA);
const int idx2 = this->MGT.get_lm_index(LB, mB);
const double* Gaunt_Coefficients_ptr = &(this->MGT.Gaunt_Coefficients(idx1, idx2, 0));

for (const auto& tb_r: this->Table_r)
{
Expand All @@ -120,17 +127,18 @@ double Center2_Orb::Orb11::cal_overlap(const ModuleBase::Vector3<double>& RA,
for (int mAB = 0; mAB != 2 * LAB + 1; ++mAB)
// const int mAB = mA + mB;
{
const double Gaunt_real_A_B_AB = this->MGT.Gaunt_Coefficients(this->MGT.get_lm_index(LA, mA),
this->MGT.get_lm_index(LB, mB),
this->MGT.get_lm_index(LAB, mAB));
if (0 == Gaunt_real_A_B_AB) {
const int idx3 = this->MGT.get_lm_index(LAB, mAB);
const double Gaunt_real_A_B_AB = *(Gaunt_Coefficients_ptr + idx3);
if (0 == Gaunt_real_A_B_AB)
{
continue;
}
}

const double ylm_solid = rly[this->MGT.get_lm_index(LAB, mAB)];
if (0 == ylm_solid) {
const double ylm_solid = rly[idx3];
if (0 == ylm_solid)
{
continue;
}
}
const double ylm_real = (distance > tiny2) ? ylm_solid / pow(distance, LAB) : ylm_solid;

const double i_exp = std::pow(-1.0, (LA - LB - LAB) / 2);
Expand Down Expand Up @@ -166,18 +174,23 @@ ModuleBase::Vector3<double> Center2_Orb::Orb11::cal_grad_overlap( // caoyu add 2
const double distance = (distance_true >= tiny1) ? distance_true : distance_true + tiny1;
const double RcutA = this->nA.getRcut();
const double RcutB = this->nB.getRcut();
if (distance > (RcutA + RcutB)) {
if (distance > (RcutA + RcutB))
{
return ModuleBase::Vector3<double>(0.0, 0.0, 0.0);
}
}

const int LA = this->nA.getL();
const int LB = this->nB.getL();
const int idx1 = this->MGT.get_lm_index(LA, mA);
const int idx2 = this->MGT.get_lm_index(LB, mB);
const double* Gaunt_Coefficients_ptr = &(this->MGT.Gaunt_Coefficients(idx1, idx2, 0));

std::vector<double> rly((LA + LB + 1) * (LA + LB + 1));
const int LAB2 = (LA + LB + 1) * (LA + LB + 1);
std::vector<double> rly(LAB2);
std::vector<ModuleBase::Vector3<double>> grly;
ModuleBase::Array_Pool<double> tmp_grly((LA + LB + 1) * (LA + LB + 1), 3);
ModuleBase::Array_Pool<double> tmp_grly(LAB2, 3);
ModuleBase::Ylm::grad_rl_sph_harm(LA + LB, delta_R.x, delta_R.y, delta_R.z, rly.data(), tmp_grly.get_ptr_2D());
for (int i=0; i<(LA + LB + 1) * (LA + LB + 1); ++i)
for (int i=0; i<LAB2; ++i)
{
ModuleBase::Vector3<double> ele(tmp_grly[i][0], tmp_grly[i][1], tmp_grly[i][2]);
grly.push_back(ele);
Expand All @@ -191,17 +204,17 @@ ModuleBase::Vector3<double> Center2_Orb::Orb11::cal_grad_overlap( // caoyu add 2
for (int mAB = 0; mAB != 2 * LAB + 1; ++mAB)
// const int mAB = mA + mB;
{
const double Gaunt_real_A_B_AB = this->MGT.Gaunt_Coefficients(this->MGT.get_lm_index(LA, mA),
this->MGT.get_lm_index(LB, mB),
this->MGT.get_lm_index(LAB, mAB));
if (0 == Gaunt_real_A_B_AB) {
const int idx3 = this->MGT.get_lm_index(LAB, mAB);
const double Gaunt_real_A_B_AB = *(Gaunt_Coefficients_ptr + idx3);
if (0 == Gaunt_real_A_B_AB)
{
continue;
}
}

const double ylm_solid = rly[this->MGT.get_lm_index(LAB, mAB)];
const double ylm_solid = rly[idx3];
const double ylm_real = (distance > tiny2) ? ylm_solid / pow(distance, LAB) : ylm_solid;

const ModuleBase::Vector3<double> gylm_solid = grly[this->MGT.get_lm_index(LAB, mAB)];
const ModuleBase::Vector3<double> gylm_solid = grly[idx3];
const ModuleBase::Vector3<double> gylm_real
= (distance > tiny2) ? gylm_solid / pow(distance, LAB) : gylm_solid;

Expand Down
22 changes: 16 additions & 6 deletions source/source_lcao/center2_orb-orb21.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -35,7 +35,9 @@ void Center2_Orb::Orb21::init_radial_table()
for (int LA = std::abs(LA1 - LA2); LA <= LA1 + LA2; ++LA)
{
if ((LA - std::abs(LA1 - LA2)) % 2 == 1) // if LA+LB-LAB == odd, then Gaunt_Coefficients = 0
{
continue;
}

this->nA[LA].set_orbital_info(nA_short.getLabel(),
nA_short.getType(),
Expand Down Expand Up @@ -74,7 +76,9 @@ void Center2_Orb::Orb21::init_radial_table(const std::set<size_t>& radials)
for (int LA = std::abs(LA1 - LA2); LA <= LA1 + LA2; ++LA)
{
if ((LA - std::abs(LA1 - LA2)) % 2 == 1) // if LA+LB-LAB == odd, then Gaunt_Coefficients = 0
{
continue;
}

this->nA[LA].set_orbital_info(nA_short.getLabel(),
nA_short.getType(),
Expand Down Expand Up @@ -106,6 +110,9 @@ double Center2_Orb::Orb21::cal_overlap(const ModuleBase::Vector3<double>& RA,
{
const int LA1 = this->nA1.getL();
const int LA2 = this->nA2.getL();
const int idx1 = this->MGT.get_lm_index(LA1, mA1);
const int idx2 = this->MGT.get_lm_index(LA2, mA2);
const double* Gaunt_Coefficients_ptr = &(this->MGT.Gaunt_Coefficients(idx1, idx2, 0));

double overlap = 0.0;

Expand All @@ -116,11 +123,11 @@ double Center2_Orb::Orb21::cal_overlap(const ModuleBase::Vector3<double>& RA,
for (int mA = 0; mA != 2 * LA + 1; ++mA)
// const int mA=mA1+mA2;
{
const double Gaunt_real_A1_A2_A12 = this->MGT.Gaunt_Coefficients(this->MGT.get_lm_index(LA1, mA1),
this->MGT.get_lm_index(LA2, mA2),
this->MGT.get_lm_index(LA, mA));
const double Gaunt_real_A1_A2_A12 = *(Gaunt_Coefficients_ptr + this->MGT.get_lm_index(LA, mA));
if (0 == Gaunt_real_A1_A2_A12)
{
continue;
}

overlap += Gaunt_real_A1_A2_A12 * orb11.second.cal_overlap(RA, RB, mA, mB);
}
Expand All @@ -137,6 +144,9 @@ ModuleBase::Vector3<double> Center2_Orb::Orb21::cal_grad_overlap(const ModuleBas
{
const int LA1 = this->nA1.getL();
const int LA2 = this->nA2.getL();
const int idx1 = this->MGT.get_lm_index(LA1, mA1);
const int idx2 = this->MGT.get_lm_index(LA2, mA2);
const double* Gaunt_Coefficients_ptr = &(this->MGT.Gaunt_Coefficients(idx1, idx2, 0));

ModuleBase::Vector3<double> grad_overlap(0.0, 0.0, 0.0);

Expand All @@ -147,11 +157,11 @@ ModuleBase::Vector3<double> Center2_Orb::Orb21::cal_grad_overlap(const ModuleBas
for (int mA = 0; mA != 2 * LA + 1; ++mA)
// const int mA=mA1+mA2;
{
const double Gaunt_real_A1_A2_A12 = this->MGT.Gaunt_Coefficients(this->MGT.get_lm_index(LA1, mA1),
this->MGT.get_lm_index(LA2, mA2),
this->MGT.get_lm_index(LA, mA));
const double Gaunt_real_A1_A2_A12 = *(Gaunt_Coefficients_ptr + this->MGT.get_lm_index(LA, mA));
if (0 == Gaunt_real_A1_A2_A12)
{
continue;
}

grad_overlap += Gaunt_real_A1_A2_A12 * orb11.second.cal_grad_overlap(RA, RB, mA, mB);
}
Expand Down
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