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with ref_relax
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shuhangli98 committed Nov 6, 2024
1 parent 718780b commit 65e2b98
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Showing 2 changed files with 6 additions and 4 deletions.
8 changes: 4 additions & 4 deletions forte/base_classes/rdms.cc
Original file line number Diff line number Diff line change
Expand Up @@ -156,9 +156,9 @@ std::shared_ptr<RDMs> RDMs::build_from_disk(size_t max_rdm_level, RDMsType type,
rdms = std::make_shared<RDMsSpinDependent>(g1a, g1b, g2aa, g2ab, g2bb, g3aaa, g3aab,
g3abb, g3bbb);
} else {
rdms = std::make_shared<RDMsSpinDependent>(g1a, g1b, g2aa, g2ab, g2bb, g3aaa, g3aab,
g3abb, g3bbb, g4aaaa, g4aaab, g4aabb, g4abbb,
g4bbbb);
rdms =
std::make_shared<RDMsSpinDependent>(g1a, g1b, g2aa, g2ab, g2bb, g3aaa, g3aab, g3abb,
g3bbb, g4aaaa, g4aaab, g4aabb, g4abbb, g4bbbb);
}
} else {
ambit::Tensor g1, g2, g3;
Expand Down Expand Up @@ -1237,7 +1237,7 @@ void RDMsSpinDependent::rotate(const ambit::Tensor& Ua, const ambit::Tensor& Ub)
g4T("pqrStuvW") = Ua("ap") * Ua("bq") * Ua("cr") * Ub("DS") * g4aaab_("abcDijkL") * Ua("it") *
Ua("ju") * Ua("kv") * Ub("LW");
g4aaab_("pqrStuvW") = g4T("pqrStuvW");
g4T("pqRStuVW") = Ua("ap") * Ua("bq") * Ub("CR") * Ub("DS") * g4aabb_("abCDijkL") * Ua("it") *
g4T("pqRStuVW") = Ua("ap") * Ua("bq") * Ub("CR") * Ub("DS") * g4aabb_("abCDijKL") * Ua("it") *
Ua("ju") * Ub("KV") * Ub("LW");
g4aabb_("pqRStuVW") = g4T("pqRStuVW");
g4T("pQRStUVW") = Ua("ap") * Ub("BQ") * Ub("CR") * Ub("DS") * g4abbb_("aBCDiJKL") * Ua("it") *
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2 changes: 2 additions & 0 deletions forte/proc/dsrg.py
Original file line number Diff line number Diff line change
Expand Up @@ -433,7 +433,9 @@ def compute_energy(self):
if self.fno_pt2_energy_shift != 0.0:
psi4.core.print_out(f"\n\n DSRG-MRPT2 FNO energy correction: {self.fno_pt2_energy_shift:20.15f}")
psi4.core.print_out(f"\n DSRG-MRPT2 FNO corrected energy: {e_dsrg:20.15f}")

if self.options.get_bool("FULL_HBAR"):
self.rdms.rotate(self.Ua, self.Ub)
psi4.core.print_out("\n =>** Saving Full Hbar **<=\n")
Heff = self.dsrg_solver.compute_Heff_full()
Heff_dict = forte.Heff_dict(Heff)
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