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Commit 560f13c7 authored by Carl Poelking's avatar Carl Poelking
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Symmetry considerations.

parent 87b4b393
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src/soap/fieldtensor.cpp
View file @ 560f13c7
......@@ -169,11 +169,15 @@ void AtomicSpectrumFT::contractDeep() {
}}}
*/
// Wig. 3j(2) _L = 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15
std::vector<int> lll = {0, 1, 5, 13, 27, 48, 78, 118, 170, 235, 315, 411, 525, 658, 812, 988 };
int k = 1;
int length = (_L+1) + (_L+1)*(_L+1) + lll[_L];
int size_l1l1 = _L+1;
int size_l1l1l1 = _L+1;
// Unfortunately, there is no analytical formula for the descriptor size.
// Hence tabulation based on <l1,l2,l3> loops below.
// Wig. 3j(2) _L = 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15
std::vector<int> size_l1l1l2 = { 0, 1, 4, 8, 14, 21, 30, 40, 52, 65, 80, 96, 114, 133, 154, 176 };
std::vector<int> size_l1l2l3 = { 0, 0, 0, 1, 3, 7, 13, 22, 34, 50, 70, 95, 125, 161, 203, 252 };
int length = size_l1l1 + size_l1l1l1 + 2*size_l1l1l2[_L] + 3*size_l1l2l3[_L];
field_map_t &field_map = _body_map[k];
// Contract channels
......@@ -198,53 +202,93 @@ void AtomicSpectrumFT::contractDeep() {
int lm = l*l+l+m;
phi_l_s1s2 += f1(0, lm)*std::conj(f2(0, lm));
}
int l1l2 = offset+l;
GLOG() << "Save " << l1l2 << std::endl;
coeffs(l1l2, 0) = pow(this->getCenter()->getSigma(), 2*l)*inv_alpha_l*phi_l_s1s2.real();
GLOG() << l << ":" << l << std::endl;
GLOG() << "Save @ " << offset << std::endl;
coeffs(offset, 0) = pow(this->getCenter()->getSigma(), 2*l)*inv_alpha_l*phi_l_s1s2.real();
offset += 1;
} // l
// al, a'l, a'l contractions
for (int l1 = 0; l1 <= _L; ++l1) {
double inv_alpha_l1 = 1./this->_alpha[l1];
cmplx_t phi_l1_l1l1 = 0.0;
double w111_sq = 0.0;
for (int m1 = -l1; m1 <= l1; ++m1) {
int lm1 = l1*l1+l1+m1;
for (int m2 = -l1; m2 <= l1; ++m2) {
int lm2 = l1*l1+l1+m2;
for (int m3 = -l1; m3 <= l1; ++m3) {
int lm3 = l1*l1+l1+m3;
double w111 = WignerSymbols::wigner3j(l1, l1, l1, m1, m2, m3);
w111_sq += w111*w111;
phi_l1_l1l1 += w111 * f1(0,lm1) * f2(0,lm2) * f2(0,lm3);
}}}
// Store l1l1l2_s1s1s2
GLOG() << l1 << "::" << l1 << ":" << l1 << " " << w111_sq << std::endl;
GLOG() << "Save @ " << offset << std::endl;
coeffs(offset, 0) =
sqrt(inv_alpha_l1)*sqrt(inv_alpha_l1)*sqrt(inv_alpha_l1)
* pow(this->getCenter()->getSigma(), l1+l1+l1+0.5) *
pow(-1, l1-l1+l1)
* phi_l1_l1l1.real();
offset += 1;
}
// al, a'l', a'l' contractions
offset = _L+1;
for (int l1 = 0; l1 <= _L; ++l1) {
double inv_alpha_l1 = 1./this->_alpha[l1];
for (int l2 = 0; l2 <= _L; ++l2) {
for (int l2 = 0; l2 <= _L && l2 <= 2*l1; ++l2) {
// Redundancy check
if (l1 == l2) continue; // Dealt with above
double inv_alpha_l2 = 1./this->_alpha[l2];
cmplx_t phi_l1l2l2_s1s2 = 0.0;
double w122_sq = 0.0;
// Contract: (al1 al1 bl2) or (al1 bl1 bl2)
cmplx_t phi_l1l1_l2 = 0.0;
cmplx_t phi_l1_l1l2 = 0.0;
double w112_sq = 0.0;
for (int m1 = -l1; m1 <= l1; ++m1) {
int lm1 = l1*l1+l1+m1;
for (int m2 = -l2; m2 <= l2; ++m2) {
int lm2 = l2*l2+l2+m2;
for (int m2 = -l1; m2 <= l1; ++m2) {
int lm2 = l1*l1+l1+m2;
for (int m3 = -l2; m3 <= l2; ++m3) {
int lm3 = l2*l2+l2+m3;
// TODO Either (al1 bl2 bl2) or (al2 bl1 bl2). Or both??
double w122 = WignerSymbols::wigner3j(l2, l1, l2, m2, m1, m3);
w122_sq += w122*w122;
//double w122 = WignerSymbols::wigner3j(l2, l1, l2, m2, m1, m3);
double w112 = WignerSymbols::wigner3j(l1, l1, l2, m1, m2, m3);
w112_sq += w112*w112;
//GLOG() << l1 << ":" << l2 << ":" << m1 << ":" << m2 << " " << w122 << std::endl;
phi_l1l2l2_s1s2 += w122 * f1(0,lm2) * f2(0,lm1) * f2(0,lm3);
//phi_l1l2l2_s1s2 += w122 * f1(0,lm2) * f2(0,lm1) * f2(0,lm3);
phi_l1l1_l2 += w112 * f1(0,lm1) * f1(0,lm2) * f2(0,lm3);
phi_l1_l1l2 += w112 * f1(0,lm1) * f2(0,lm2) * f2(0,lm3);
}}}
GLOG() << l2 << ":" << l1 << ":" << l2 << " " << w122_sq << std::endl;
int l1l2l2 = offset + l1*(_L+1) + l2;
GLOG() << "Save " << l1l2l2 << std::endl;
coeffs(l1l2l2, 0) =
sqrt(inv_alpha_l1)*sqrt(inv_alpha_l2)*sqrt(inv_alpha_l2)
* pow(this->getCenter()->getSigma(), l2+l1+l2+0.5) *
pow(-1, l2-l1+l2)
* phi_l1l2l2_s1s2.real();
// Store l1l1l2_s1s1s2
GLOG() << l1 << ":" << l1 << "::" << l2 << " " << w112_sq << std::endl;
GLOG() << "Save @ " << offset << std::endl;
coeffs(offset, 0) =
sqrt(inv_alpha_l1)*sqrt(inv_alpha_l1)*sqrt(inv_alpha_l2)
* pow(this->getCenter()->getSigma(), l1+l1+l2+0.5) *
pow(-1, l1-l1+l2)
* phi_l1l1_l2.real();
offset += 1;
// Store l1l1l2_s1s2s2
GLOG() << l1 << "::" << l1 << ":" << l2 << " " << w112_sq << std::endl;
GLOG() << "Save @ " << offset << std::endl;
coeffs(offset, 0) =
sqrt(inv_alpha_l1)*sqrt(inv_alpha_l1)*sqrt(inv_alpha_l2)
* pow(this->getCenter()->getSigma(), l1+l1+l2+0.5) *
pow(-1, l1-l1+l2)
* phi_l1_l1l2.real();
offset += 1;
}}
// al, a'l', a'l'' contractions
offset = _L+1 + (_L+1)*(_L+1);
int count = 0;
for (int l1 = 0; l1 <= _L; ++l1) {
double inv_alpha_l1 = 1./this->_alpha[l1];
for (int l2 = l1; l2 <= _L; ++l2) {
for (int l2 = l1+1; l2 <= _L; ++l2) {
double inv_alpha_l2 = 1./this->_alpha[l2];
for (int l3 = l2-l1; l3 <= l2+l1 && l3 <= _L; ++l3) {
// TODO l2 l1 l2 treated above, hence l3 == l2 no longer appropriate. Think about symmetries!
if (l3 == l2) continue;
for (int l3 = l2+1; l3 <= l2+l1 && l3 <= _L; ++l3) {
double inv_alpha_l3 = 1./this->_alpha[l3];
cmplx_t phi_l1l2l3_s1s2 = 0.0;
cmplx_t phi_l1_l2l3 = 0.0;
cmplx_t phi_l2_l3l1 = 0.0;
cmplx_t phi_l3_l1l2 = 0.0;
double w123_sq = 0.0;
for (int m1 = -l1; m1 <= l1; ++m1) {
int lm1 = l1*l1+l1+m1;
......@@ -254,17 +298,37 @@ void AtomicSpectrumFT::contractDeep() {
int lm3 = l3*l3+l3+m3;
double w123 = WignerSymbols::wigner3j(l1, l2, l3, m1, m2, m3);
w123_sq += w123*w123;
phi_l1l2l3_s1s2 += w123 * f1(0,lm1) * f2(0,lm2) * f2(0,lm3);
phi_l1_l2l3 += w123 * f1(0,lm1) * f2(0,lm2) * f2(0,lm3);
phi_l2_l3l1 += w123 * f1(0,lm2) * f2(0,lm3) * f2(0,lm1);
phi_l3_l1l2 += w123 * f1(0,lm3) * f2(0,lm1) * f2(0,lm2);
}}}
GLOG() << l1 << ":" << l2 << ":" << l3 << " " << w123_sq << std::endl;
int l1l2l3 = offset + count;
count += 1;
GLOG() << "Save " << l1l2l3 << std::endl;
coeffs(l1l2l3, 0) =
// Store (l1)(l2l3)
GLOG() << l1 << "::" << l2 << ":" << l3 << " " << w123_sq << std::endl;
GLOG() << "Save @ " << offset << std::endl;
coeffs(offset, 0) =
sqrt(inv_alpha_l1)*sqrt(inv_alpha_l2)*sqrt(inv_alpha_l3)
* pow(this->getCenter()->getSigma(), l1+l2+l3+0.5) *
pow(-1, l1-l2+l3)
* phi_l1_l2l3.real();
offset += 1;
// Store (l2)(l3l1)
GLOG() << l2 << "::" << l3 << ":" << l1 << " " << w123_sq << std::endl;
GLOG() << "Save @ " << offset << std::endl;
coeffs(offset, 0) =
sqrt(inv_alpha_l1)*sqrt(inv_alpha_l2)*sqrt(inv_alpha_l3)
* pow(this->getCenter()->getSigma(), l1+l2+l3+0.5) *
pow(-1, l1-l2+l3)
* phi_l2_l3l1.real();
offset += 1;
// Store (l3)(l1l2)
GLOG() << l3 << "::" << l1 << ":" << l2 << " " << w123_sq << std::endl;
GLOG() << "Save @ " << offset << std::endl;
coeffs(offset, 0) =
sqrt(inv_alpha_l1)*sqrt(inv_alpha_l2)*sqrt(inv_alpha_l3)
* pow(this->getCenter()->getSigma(), l1+l2+l3+0.5) *
pow(-1, l1-l2+l3)
* phi_l1l2l3_s1s2.real();
* phi_l3_l1l2.real();
offset += 1;
}}}
......
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