From a83f89d6f86da73428e42ae3a73041182efeb255 Mon Sep 17 00:00:00 2001 From: Kevin Huguenin Date: Fri, 6 May 2022 17:27:25 +0200 Subject: [PATCH] Bugfix: Overlap matrix had extra normalization --- .../calculator_spherical_expansion.hh | 13 +++---------- 1 file changed, 3 insertions(+), 10 deletions(-) diff --git a/src/rascal/representations/calculator_spherical_expansion.hh b/src/rascal/representations/calculator_spherical_expansion.hh index c6c15acc6..fae1ce010 100644 --- a/src/rascal/representations/calculator_spherical_expansion.hh +++ b/src/rascal/representations/calculator_spherical_expansion.hh @@ -403,8 +403,7 @@ namespace rascal { void precompute() override { this->precompute_radial_sigmas(); this->precompute_radial_overlap(); - this->ortho_norm_matrix = - this->radial_norm_factors.asDiagonal() * this->radial_ortho_matrix; + this->ortho_norm_matrix = this->radial_ortho_matrix; this->hyp1f1_calculator.precompute(this->max_radial, this->max_angular); } @@ -655,14 +654,8 @@ namespace rascal { overlap(radial_n1, radial_n2) = pow(0.5 / pow(this->radial_sigmas[radial_n1], 2) + 0.5 / pow(this->radial_sigmas[radial_n2], 2), - -0.5 * (3.0 + radial_n1 + radial_n2)) / - (pow(this->radial_sigmas[radial_n1], radial_n1) * - pow(this->radial_sigmas[radial_n2], radial_n2)) * - tgamma(0.5 * (3.0 + radial_n1 + radial_n2)) / - (pow(this->radial_sigmas[radial_n1] * - this->radial_sigmas[radial_n2], - 1.5) * - sqrt(tgamma(1.5 + radial_n1) * tgamma(1.5 + radial_n2))); + -0.5 * (3.0 + radial_n1 + radial_n2)) * + tgamma(0.5 * (3.0 + radial_n1 + radial_n2)) * 0.5; } } // Compute the inverse square root of the overlap matrix