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Searched refs:momentList (Results 1 – 9 of 9) sorted by relevance

/dports/science/ergo/ergo-3.8/source/integrals/
H A Dorganize_distrs_mm.cc48 memset(multipole.momentList, 0, MAX_NO_OF_MOMENTS_PER_MULTIPOLE*sizeof(ergo_real)); in Data()
183 sum += multipole.momentList[A]*multipole.momentList[A]; in generate_multipoles_for_groups()
190 multipoleCurrGroup->momentList[kk] += factor * multipole.momentList[kk]; in generate_multipoles_for_groups()
198 chargeSum += multipoleCurrGroup->momentList[0]; in generate_multipoles_for_groups()
251 branchMultipole.momentList[A] = 0; in translate_multipoles_for_box()
286 translatedMultipole.momentList[A] = sum; in translate_multipoles_for_box()
295 branchMultipole.momentList[A] += translatedMultipole.momentList[A]; in translate_multipoles_for_box()
314 newMultipole.momentList[A] = 0; in combine_mm_info_for_child_boxes()
362 sum += W[A*MAX_NO_OF_MOMENTS_PER_MULTIPOLE+B] * childMultipole->momentList[B]; in combine_mm_info_for_child_boxes()
363 translatedMultipole.momentList[A] = sum; in combine_mm_info_for_child_boxes()
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H A Dintegrals_2el_J_mm_kernel.cc98 sum += distrMultipole->momentList[A]*distrMultipole->momentList[A]; in do_multipole_interaction_between_2_boxes_branches()
123 sum += branchMultipole.momentList[B] * T[A*branchNoOfMoments+B]; in do_multipole_interaction_between_2_boxes_branches()
133 sum += tempVector[A] * distrMultipole->momentList[A]; in do_multipole_interaction_between_2_boxes_branches()
H A Dintegrals_1el_potential.cc122 multipoleCurrAtom.momentList[0] = currAtom.charge; in get_multipole_contribs_for_atom()
135 sum += W[A*1+B] * multipoleCurrAtom.momentList[B]; in get_multipole_contribs_for_atom()
136 translatedMultipole.momentList[A] = sum; in get_multipole_contribs_for_atom()
145 boxMultipole.momentList[A] += translatedMultipole.momentList[A]; in get_multipole_contribs_for_atom()
293 ergo_real m1 = boxMultipoleTmp1.momentList[ii]; in create_nuclei_mm_tree()
294 ergo_real m2 = boxMultipoleTmp2.momentList[ii]; in create_nuclei_mm_tree()
376 translatedMultipole.momentList[A] = sum; in create_nuclei_mm_tree()
385 newMultipole->momentList[A] += translatedMultipole.momentList[A]; in create_nuclei_mm_tree()
417 ergo_real m1 = boxMultipoleTmp1.momentList[ii]; in create_nuclei_mm_tree()
1070 …sum += T[A*boxNeededNoOfMomentsMax+B] * boxMultipole1->momentList[A] * boxMultipole2->momentList[B… in get_nucl_repulsion_energy_using_multipoles()
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H A Dmultipole_prep.h56 ergo_real momentList[MAX_NO_OF_MOMENTS_PER_MULTIPOLE]; member
66 ergo_real momentList[MAX_NO_OF_MOMENTS_PER_MULTIPOLE_BASIC]; member
H A Dintegrals_1el_potential_prep.cc232 sum += distrMultipole->momentList[A]*distrMultipole->momentList[A]; in organize_distrs_for_V()
H A Dmultipole.cc92 result->momentList[i] = curr->scaledSolidHarmonicPrefactor * sum; in compute_multipole_moments()
102 result->momentList[i] = 0; in compute_multipole_moments()
425 ergo_real absMoment = template_blas_fabs(multipole->momentList[i]); in setup_multipole_maxAbsMomentList()
H A Dintegrals_2el_J.cc1077 memset(multipoleSum.momentList, 0, MAX_NO_OF_MOMENTS_PER_MULTIPOLE*sizeof(ergo_real)); in execute_joblist_J_fmm_shared()
1083 multipoleSum.momentList[mm] += branchMultipole->momentList[mm]; in execute_joblist_J_fmm_shared()
H A Dintegrals_2el_K.cc894 sum += multipole.momentList[A]*multipole.momentList[A]; in compute_K_by_boxes()
H A Dorganize_distrs.cc1219 sum += multipole.momentList[A]*multipole.momentList[A]; in organize_distributions()