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Searched refs:eigVecUNOCC (Results 1 – 10 of 10) sorted by relevance

/dports/science/ergo/ergo-3.8/source/test/recursive_expansion_tests/
H A Drecexp_eigenv_test.cc259 std::vector<VectorType> eigVecOCC, eigVecUNOCC; in test1() local
330 assert(eigVecUNOCC.size() > 0); in test1()
332 assert(eigVecUNOCC.size() == eigValUNOCC.size()); in test1()
334 eigVecLUMO = eigVecUNOCC[0]; in test1()
505 std::vector<VectorType> eigVecOCC, eigVecUNOCC; in test2() local
556 assert(eigVecUNOCC.size() == 0); in test2()
558 assert(eigVecUNOCC.size() == 0); in test2()
698 std::vector<VectorType> eigVecOCC, eigVecUNOCC; in test3() local
749 assert(eigVecUNOCC.size() == 0); in test3()
751 assert(eigVecUNOCC.size() == 0); in test3()
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H A Drecexp_test.cc306 std::vector<VectorType> eigVecOCC, eigVecUNOCC; in main() local
308 Puri.extract_computed_eigenpairs(eigVecUNOCC, eigVecOCC, eigValUNOCC, eigValOCC); in main()
310 assert(eigVecUNOCC.size() > 0); in main()
312 assert(eigVecUNOCC.size() == eigValUNOCC.size()); in main()
314 eigVecLUMO = eigVecUNOCC[0]; in main()
H A Drecexp_sprandsym.cc354 std::vector<VectorType> eigVecOCC, eigVecUNOCC; in main() local
356 Puri.extract_computed_eigenpairs(eigVecUNOCC, eigVecOCC, eigValUNOCC, eigValOCC); in main()
358 assert(eigVecUNOCC.size() > 0); in main()
360 assert(eigVecUNOCC.size() == eigValUNOCC.size()); in main()
362 eigVecLUMO = eigVecUNOCC[0]; in main()
/dports/science/ergo/ergo-3.8/source/densfromf/
H A DGetDensFromFock.cc245 eigVecUNOCC.clear(); eigVecOCC.clear(); in get_dens_from_fock()
246 …eigVecUNOCC.reserve(number_of_unoccupied_eigenvectors_tmp); eigVecOCC.reserve(number_of_occupied_e… in get_dens_from_fock()
254 eigVecUNOCC.push_back(v); in get_dens_from_fock()
590 eigVecUNOCC.clear(); in get_dens_from_fock_sparse()
607 const std::vector<VectorType> & eigVecUNOCCref = eigVecUNOCC; in get_dens_from_fock_sparse()
807 Puri->extract_computed_eigenpairs(eigVecUNOCC, eigVecOCC, eigValUNOCC, eigValOCC); in get_dens_from_fock_sparse()
808 assert(eigVecUNOCC.size() == eigValUNOCC.size()); in get_dens_from_fock_sparse()
812 if ((! eigVecOCC.empty()) || (! eigVecUNOCC.empty())) in get_dens_from_fock_sparse()
819 assert(! eigVecUNOCC.empty() ); in get_dens_from_fock_sparse()
829 eigVecUNOCC[0] = invCholFactor_tmp * eigVecUNOCC[0]; in get_dens_from_fock_sparse()
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H A Ddensfromf_full.cc222 std::vector<std::vector<ergo_real> > &eigVecUNOCC, in get_dens_from_fock_full()
277 assert((int)eigVecUNOCC.size() >= number_of_unocc_eigenvectors); in get_dens_from_fock_full()
280 eigVecUNOCC[k].resize(n); in get_dens_from_fock_full()
281 memcpy(&eigVecUNOCC[k][0], &cmo[n*(noOfOccupiedOrbs+k)], in get_dens_from_fock_full()
H A Ddensfromf_full.h63 std::vector<std::vector<ergo_real> > &eigVecUNOCC,
H A DGetDensFromFock.h187 eigVecUNOCCref = eigVecUNOCC; in get_computed_eigenpairs()
725 std::vector<generalVector> eigVecUNOCC; variable
/dports/science/ergo/ergo-3.8/source/scf/
H A DSCF_restricted.cc804 if(eigVecUNOCC.size() >= 1) eigVecLUMO = &eigVecUNOCC[0]; in get_new_density_matrix()
933 if(eigVecUNOCC.size() == 1) in output_expected_values_pos_operator()
942 if(eigVecUNOCC.size() > 1) in output_expected_values_pos_operator()
943 for (size_t i = 1; i < eigVecUNOCC.size(); i++) { in output_expected_values_pos_operator()
1273 if(! eigVecUNOCC.empty()) in create_eigenvectors_files()
1275 create_eigvec_file(eigVecUNOCC[0], in create_eigenvectors_files()
1278 for (size_t i = 1; i < eigVecUNOCC.size(); i++) in create_eigenvectors_files()
1283 create_eigvec_file(eigVecUNOCC[i], in create_eigenvectors_files()
1413 if (eigVecOCC.empty() || eigVecUNOCC.empty()) in create_gabedit_file()
1545 for (size_t orb = 0; orb < eigVecUNOCC.size(); orb++) in create_gabedit_file()
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H A DSCF_restricted.h146 std::vector<generalVector> eigVecUNOCC; variable
/dports/science/ergo/ergo-3.8/source/densfromf/recursive_expansion/src/
H A Dpurification_general.h240 eigVecUNOCCref = eigVecUNOCC; in extract_computed_eigenpairs()
569 …std::vector<VectorType> eigVecUNOCC; /**< Here we save eigenvectors corresponding to the unoccupie… variable
787 eigVecUNOCC.clear(); in set_eigenvectors_params_basic()
1679 eigVecUNOCC.clear(); in discard_lumo_eigenvector()
2613 compute_eigenvector(M, eigVecUNOCC, eigValUNOCC, it, false); in compute_eigenvectors_without_diagonalization()
2817 compute_eigenvector(DXi, eigVecUNOCC, eigValUNOCC, current_iteration, false); in projection_method_one_puri_iter()
2858 compute_eigenvector(DXi, eigVecUNOCC, eigValUNOCC, current_iteration, false); in projection_method_one_puri_iter()