Generate truncated hilbert spaces #448
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Thanks for the suggestion! It is now implemented and tested. |
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@fevangelista having thought about it a little more - do we want to enforce the symmetry of the reference determinant to be the symmetry of generated determinants? For example, what if we want to generate all B1u determinants that can be coupled to the Ag aufbau reference by the dipole operator or some other non totally symmetric operators? |
forte/helpers/determinant_helpers.cc
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| auto strings_a = make_strings(nmo, na, nirrep, mo_symmetry); | ||
| auto strings_b = make_strings(nmo, nb, nirrep, mo_symmetry); | ||
| for (size_t ha = 0; ha < nirrep; ha++) { | ||
| int hb = symmetry ^ ha; | ||
| for (const auto& Ia : strings_a[ha]) { | ||
| int exc_a = (aufbau_a ^ Ia).count() / 2; |
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I think that here you could use the faster function fast_a_xor_b_count
forte/helpers/determinant_helpers.cc
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| for (const auto& Ib : strings_b[hb]) { | ||
| dets.push_back(Determinant(Ia, Ib)); | ||
| int exc_b = (aufbau_b ^ Ib).count() / 2; |
forte/helpers/determinant_helpers.cc
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| auto strings_a = make_strings(nmo, na, nirrep, mo_symmetry); | ||
| auto strings_b = make_strings(nmo, nb, nirrep, mo_symmetry); | ||
| for (size_t ha = 0; ha < nirrep; ha++) { | ||
| int hb = symmetry ^ ha; | ||
| for (const auto& Ia : strings_a[ha]) { | ||
| int exc_a = (aufbau_a ^ Ia).count() / 2; |
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| int exc_a = (aufbau_a ^ Ia).count() / 2; | |
| int exc_a = Ia. fast_a_xor_b_count(aufbau_a) / 2; |
forte/helpers/determinant_helpers.cc
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| dets.push_back(Determinant(Ia, Ib)); | ||
| int exc_b = (aufbau_b ^ Ib).count() / 2; | ||
| if (truncation == -1) { | ||
| dets.push_back(Determinant(Ia, Ib)); |
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Maybe here and below we could use:
| dets.push_back(Determinant(Ia, Ib)); | |
| dets.emplace_back(Ia, Ib); |
forte/helpers/determinant_helpers.h
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| @@ -68,9 +68,10 @@ std::vector<std::vector<String>> make_strings(int n, int k, size_t nirrep, | |||
| /// @param nirrep The number of irreps | |||
| /// @param mo_symmetry The symmetry of the MOs | |||
| /// @param symmetry The symmetry of the determinants | |||
| /// @param truncation The excitation level truncation | |||
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| /// @param truncation The excitation level truncation | |
| /// @param truncation The excitation level truncation (default = -1, no truncation) |
| if (symmetry >= static_cast<int>(nirrep)) { | ||
| throw std::runtime_error( | ||
| "The symmetry of the determinants is greater than the number of irreps."); | ||
| } |
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Please add a check that ref has symmetry equal to symmetry.
Description
This PR is a small modification on the
make_hilbert_spacefunction that allows one to truncate the total excitation rank relative to the aufbau determinant.Checklist
output.reffile