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Fix enpt2 #110

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Merged
msricher merged 2 commits into from
Nov 26, 2025
Merged

Fix enpt2 #110

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7179ab2
Fix enpt2
peter-reinholdt Nov 26, 2025
89c5a13
Update tests
peter-reinholdt Nov 26, 2025
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10 changes: 3 additions & 7 deletions pyci/src/enpt2.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -104,6 +104,7 @@ void compute_enpt2_thread_terms(const SQuantOp &ham, const FullCIWfn &wfn, PairH
jj = virs_up[j];
// 1-0 excitation elements
excite_det(ii, jj, det_up);
fill_occs(wfn.nword, det_up, t_up);
sign_up = phase_single_det(wfn.nword, ii, jj, rdet_up);
val = ham.one_mo[n1 * ii + jj];
for (k = 0; k < wfn.nocc_up; ++k) {
Expand All @@ -121,7 +122,6 @@ void compute_enpt2_thread_terms(const SQuantOp &ham, const FullCIWfn &wfn, PairH
rank = wfn.rank_det(det_up);
if (wfn.index_det_from_rank(rank) == -1) {
val *= sign_up;
fill_occs(wfn.nword, det_up, t_up);
compute_enpt2_thread_gather(wfn, ham.one_mo, ham.two_mo, terms[rank], val, n2,
n3, t_up);
}
Expand Down Expand Up @@ -367,12 +367,8 @@ double compute_enpt2(const SQuantOp &ham, const WfnType &wfn, const double *coef
v_threads.emplace_back(&compute_enpt2_thread<WfnType>, std::ref(ham), std::ref(wfn),
std::ref(v_terms[i]), coeffs, eps, start, end);
}
long n = 0;
for (auto &thread : v_threads) {
thread.join();
compute_enpt2_thread_condense(terms, v_terms[n], n);
++n;
}
for (auto &thread : v_threads) thread.join();
for (long n=0; n<nthread; n++) compute_enpt2_thread_condense(terms, v_terms[n], n);
// compute enpt2 correction
double e = energy - ham.ecore, correction = 0.0;
for (const auto &keyval : terms)
Expand Down
12 changes: 6 additions & 6 deletions pyci/test/test_routines.py
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Original file line number Diff line number Diff line change
Expand Up @@ -473,12 +473,12 @@ def test_run_hci(filename, wfn_type, occs, energy):
@pytest.mark.parametrize(
"filename, wfn_type, occs, energy",
[
("he_ccpvqz", pyci.fullci_wfn, (1, 1), -2.964248588),
("li2_ccpvdz", pyci.doci_wfn, (3, 3), -14.881173703),
("be_ccpvdz", pyci.doci_wfn, (2, 2), -14.603138756),
("he_ccpvqz", pyci.doci_wfn, (1, 1), -2.964248588),
("be_ccpvdz", pyci.fullci_wfn, (2, 2), -14.617423859),
("h2o_ccpvdz", pyci.doci_wfn, (5, 5), -75.784506748),
("he_ccpvqz", pyci.fullci_wfn, (1, 1), -2.903862702173526),
("li2_ccpvdz", pyci.doci_wfn, (3, 3), -14.90042952400693),
("be_ccpvdz", pyci.doci_wfn, (2, 2), -14.61920612157886),
("he_ccpvqz", pyci.doci_wfn, (1, 1), -2.903862702173526),
("be_ccpvdz", pyci.fullci_wfn, (2, 2), -14.61740346031583),
("h2o_ccpvdz", pyci.doci_wfn, (5, 5), -76.04227376501808),
],
)
def test_enpt2(filename, wfn_type, occs, energy):
Expand Down