Merge branch 'improved_spherical_harmonics' into 'master'

Better implementation of the spherical harmonics See merge request npneq/inq!1177
LLNL · Dec 15, 2024 · ed8fc89 · ed8fc89
2 parents dd00951 + d002e03
commit ed8fc89
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Showing 3 changed files with 4 additions and 4 deletions.
diff --git a/external_libs/pseudopod b/external_libs/pseudopod
diff --git a/src/hamiltonian/projector.hpp b/src/hamiltonian/projector.hpp
@@ -46,7 +46,7 @@ class projector {
 									spline = ps.projector(iproj_l).function(),
 									sph = sphere_.ref(), l, iproj_lm,
 									metric = basis.cell().metric()] GPU_LAMBDA (auto ipoint, auto m) {
-									 mat[iproj_lm + m][ipoint] = spline(sph.distance(ipoint))*pseudo::math::sharmonic(l, m - l, metric.to_cartesian(sph.point_pos(ipoint)));
+									 mat[iproj_lm + m][ipoint] = spline(sph.distance(ipoint))*pseudo::math::sharmonic_real(l, m - l, metric.to_cartesian(sph.point_pos(ipoint)));
 								 });
 
 			} else {
@@ -56,7 +56,7 @@ class projector {
 				gpu::run(sphere_.size(), 2*l + 1,
 								 [mat = begin(matrix_), spline = ps.projector(iproj_l).function(), sph = sphere_.ref(), l, iproj_lm,
 									dg = double_grid.ref(), spac = basis.rspacing(), metric = basis.cell().metric()] GPU_LAMBDA (auto ipoint, auto m) {
-									 mat[iproj_lm + m][ipoint] = dg.value([spline, l, m] GPU_LAMBDA(auto pos) { return spline(pos.length())*pseudo::math::sharmonic(l, m - l, pos);}, spac, metric.to_cartesian(sph.point_pos(ipoint)));
+									 mat[iproj_lm + m][ipoint] = dg.value([spline, l, m] GPU_LAMBDA(auto pos) { return spline(pos.length())*pseudo::math::sharmonic_real(l, m - l, pos);}, spac, metric.to_cartesian(sph.point_pos(ipoint)));
 								 });
 
 			}

diff --git a/src/hamiltonian/projector_fourier.hpp b/src/hamiltonian/projector_fourier.hpp
@@ -50,7 +50,7 @@ namespace hamiltonian {
 				for(int m = -l; m <= l; m++){
 					for(int ipoint = 0; ipoint < sphere.size(); ipoint++){
 						auto point = sphere.ref().grid_point(ipoint);
-						beta_rs.hypercubic()[point[0]][point[1]][point[2]][iproj_lm] = ps.projector(iproj_l).function()(sphere.ref().distance(ipoint))*pseudo::math::sharmonic(l, m, sphere.ref().point_pos(ipoint));
+						beta_rs.hypercubic()[point[0]][point[1]][point[2]][iproj_lm] = ps.projector(iproj_l).function()(sphere.ref().distance(ipoint))*pseudo::math::sharmonic_real(l, m, sphere.ref().point_pos(ipoint));
 					}
 
 					kb_coeff_[iproj_lm]	= ps.kb_coeff(iproj_l);