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Searched refs:noOfMoments (Results 1 – 6 of 6) sorted by relevance

/dports/science/ergo/ergo-3.8/source/integrals/
H A Dorganize_distrs_mm.cc47 multipole.noOfMoments = 0; in Data()
142 multipoleCurrGroup->noOfMoments = 0; in generate_multipoles_for_groups()
189 for(int kk = 0; kk < multipole.noOfMoments; kk++) in generate_multipoles_for_groups()
193 if(multipole.noOfMoments > multipoleCurrGroup->noOfMoments) in generate_multipoles_for_groups()
194 multipoleCurrGroup->noOfMoments = multipole.noOfMoments; in generate_multipoles_for_groups()
255 branchMultipole.noOfMoments = MAX_NO_OF_MOMENTS_PER_MULTIPOLE; in translate_multipoles_for_box()
284 for(int B = 0; B < multipoleCurrGroup.noOfMoments; B++) in translate_multipoles_for_box()
285 sum += W[A*multipoleCurrGroup.noOfMoments+B] * multipoleCurrGroup.momentList[B]; in translate_multipoles_for_box()
291 translatedMultipole.noOfMoments = MAX_NO_OF_MOMENTS_PER_MULTIPOLE; in translate_multipoles_for_box()
333 newMultipole.noOfMoments = MAX_NO_OF_MOMENTS_PER_MULTIPOLE; in combine_mm_info_for_child_boxes()
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H A Dmultipole_prep.h55 int noOfMoments; member
65 int noOfMoments; member
H A Dintegrals_2el_J_mm_kernel.cc117 ergo_real T[multipoleCurrGroup.noOfMoments * branchNoOfMoments]; in do_multipole_interaction_between_2_boxes_branches()
120 for(int A = 0; A < multipoleCurrGroup.noOfMoments; A++) { in do_multipole_interaction_between_2_boxes_branches()
132 for(int A = 0; A < distrMultipole->noOfMoments; A++) in do_multipole_interaction_between_2_boxes_branches()
H A Dintegrals_1el_potential.cc121 multipoleCurrAtom.noOfMoments = 1; in get_multipole_contribs_for_atom()
141 translatedMultipole.noOfMoments = MAX_NO_OF_MOMENTS_PER_MULTIPOLE; in get_multipole_contribs_for_atom()
154 boxMultipole.noOfMoments = MAX_NO_OF_MOMENTS_PER_MULTIPOLE; in init_multipole_struct_large()
353 newMultipole->noOfMoments = MAX_NO_OF_MOMENTS_PER_MULTIPOLE; in create_nuclei_mm_tree()
381 translatedMultipole.noOfMoments = MAX_NO_OF_MOMENTS_PER_MULTIPOLE; in create_nuclei_mm_tree()
544 for(int A = 0; A < multipoleList[i].noOfMoments; A++) in do_interaction_recursive()
558 for(int A = 0; A < multipoleList[i].noOfMoments; A++) { in do_interaction_recursive()
838 for(int A = 0; A < multipoleList[i].noOfMoments; A++) in do_interaction_recursive_2()
1284 if(multipoleList[i].noOfMoments > maxNoOfMoments) in compute_V_and_gradient_linear()
1285 maxNoOfMoments = multipoleList[i].noOfMoments; in compute_V_and_gradient_linear()
H A Dintegrals_1el_potential_prep.cc222 if(currMultipoleList[i].noOfMoments > maxNoOfMoments) in organize_distrs_for_V()
223 maxNoOfMoments = currMultipoleList[i].noOfMoments; in organize_distrs_for_V()
H A Dmultipole.cc60 result->noOfMoments = 0; in compute_multipole_moments()
91 result->noOfMoments++; in compute_multipole_moments()