Searched refs:densityMatrixElement (Results 1 – 1 of 1) sorted by relevance
569 ergo_real densityMatrixElement = D_list[list[i].pairIdx]; in do_interaction_recursive() local571 …derivatives_wrt_multipole_moments_tmp[B] += -1 * extraFactor * densityMatrixElement * tempVector2[… in do_interaction_recursive()704 ergo_real densityMatrixElement = D_list[list[id].pairIdx]; in do_interaction_recursive() local710 result_gradient_list[atomIndex*3+0] += -1 * value_x * densityMatrixElement * extraFactor; in do_interaction_recursive()711 result_gradient_list[atomIndex*3+1] += -1 * value_y * densityMatrixElement * extraFactor; in do_interaction_recursive()712 result_gradient_list[atomIndex*3+2] += -1 * value_z * densityMatrixElement * extraFactor; in do_interaction_recursive()