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Documentation fixes. Renamed LUMO to LVMO for open shell.

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PeterKraus committed Sep 6, 2018
1 parent 3ec890f commit 97f152fc175bd6315f54f0db9d8da5bd79f2cf09
Showing with 5 additions and 4 deletions.
  1. +3 −2 doc/sphinxman/source/cubeprop.rst
  2. +2 −2 psi4/src/psi4/libcubeprop/cubeprop.cc
@@ -113,8 +113,9 @@ FRONTIER_ORBITALS
Produces cube representations of the frontier molecular orbitals. For closed shell
species, the highest occupied (HOMO) and the lowest unoccupied (LUMO) alpha orbitals (ie.
:math:`\psi_{\alpha}(\mathbf{r})`) are printed, while for open shell species a total
of 6 orbitals is printed (:math:`\alpha` and :math:`\beta` pairs for the highest
doubly-occupied (DOMO), the singly occupied (SOMO), and the lowest unoccupied (LUMO)).
of :math:`(4 + M_s)` orbitals are printed (:math:`\alpha` and :math:`\beta`
spin for both lowest virtual (LVMO) and highest doubly occupied
orbitals (DOMO), along with all :math:`\alpha` singly occupied (SOMO) orbitals).
DENSITY
This task can be used to obtain the alpha and beta electron densities,
:math:`\rho_\alpha(\mathbf{r})` and :math:`\rho_\beta(\mathbf{r})`, together
@@ -175,10 +175,10 @@ void CubeProperties::raw_compute_properties() {
int orb_index = nalpha_;
indsa0.push_back(orb_index);
labelsa.push_back(std::to_string(std::get<1>(info_a_[orb_index]) + 1) + "-" +
ct.gamma(std::get<2>(info_a_[orb_index])).symbol() + "_LUMO");
ct.gamma(std::get<2>(info_a_[orb_index])).symbol() + "_LVMO");
indsb0.push_back(orb_index);
labelsb.push_back(std::to_string(std::get<1>(info_b_[orb_index]) + 1) + "-" +
ct.gamma(std::get<2>(info_b_[orb_index])).symbol() + "_LUMO");
ct.gamma(std::get<2>(info_b_[orb_index])).symbol() + "_LVMO");
for (int i = 1; i <= nalpha_ - nbeta_; i++) {
orb_index = nalpha_ - i;
indsa0.push_back(orb_index);

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