/
export_MoSpaces.cc
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export_MoSpaces.cc
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//
// Copyright (C) 2019 by the adcc authors
//
// This file is part of adcc.
//
// adcc is free software: you can redistribute it and/or modify
// it under the terms of the GNU General Public License as published
// by the Free Software Foundation, either version 3 of the License, or
// (at your option) any later version.
//
// adcc is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
// GNU General Public License for more details.
//
// You should have received a copy of the GNU General Public License
// along with adcc. If not, see <http://www.gnu.org/licenses/>.
//
#include <adcc/MoSpaces.hh>
#include <pybind11/pybind11.h>
#include <pybind11/stl.h>
namespace adcc {
namespace py_iface {
namespace py = pybind11;
void export_MoSpaces(py::module& m) {
py::class_<MoSpaces, std::shared_ptr<MoSpaces>>(
m, "MoSpaces",
"Class setting up the molecular orbital index spaces and subspaces and exposing "
"information about them. Python binding to :cpp:class:`adcc::MoSpaces`.")
.def(py::init<const HartreeFockSolution_i&, std::shared_ptr<const AdcMemory>,
std::vector<size_t>, std::vector<size_t>, std::vector<size_t>>(),
"Construct an MoSpaces object from a HartreeFockSolution_i, a pointer to\n"
"an AdcMemory object.\n"
"\n"
"adcmem_ptr ADC memory keep-alive object to be used in all Tensors\n"
" constructed using this MoSpaces object.\n"
"core_orbitals List of orbitals indices (in the full fock space, "
"original\n"
" ordering of the hf object), which defines the orbitals "
"to\n"
" be put into the core space, if any. The same number\n"
" of alpha and beta orbitals should be selected. These "
"will\n"
" be forcibly occupied.\n"
"frozen_core_orbitals\n"
" List of orbital indices, which define the frozen core,\n"
" i.e. those occupied orbitals, which do not take part in\n"
" the ADC calculation. The same number of alpha and beta\n"
" orbitals has to be selected.\n"
"frozen_virtuals List of orbital indices, which the frozen virtuals,\n"
" i.e. those virtual orbitals, which do not take part\n"
" in the ADC calculation. The same number of alpha and "
"beta\n"
" orbitals has to be selected.\n")
//
.def("n_orbs", &MoSpaces::n_orbs,
"The number of orbitals in a particular orbital subspace")
.def("n_orbs_alpha", &MoSpaces::n_orbs_alpha,
"The number of alpha orbitals in a particular orbital subspace")
.def("n_orbs_beta", &MoSpaces::n_orbs_beta,
"The number of beta orbitals in a particular orbital subspace")
//
.def_readonly("point_group", &MoSpaces::point_group,
"The name of the point group for which the data in this "
"class has been set up.")
.def_readonly("irreps", &MoSpaces::irreps,
"The irreducible representations in the point group to "
"which this class has been set up.")
.def_readonly("restricted", &MoSpaces::restricted,
"Are the orbitals resulting from a restricted SCF calculation, "
"such that alpha and beta electron share the same spatial part.")
.def_readonly("subspaces", &MoSpaces::subspaces,
"The list of all orbital subspaces known to this object.")
.def_readonly("subspaces_occupied", &MoSpaces::subspaces_occupied,
"The list of occupied orbital subspaces known to this object.")
.def_readonly("subspaces_virtual", &MoSpaces::subspaces_virtual,
"The list of virtual orbital subspaces known to this object.")
.def_property_readonly("has_core_occupied_space",
&MoSpaces::has_core_occupied_space,
"Does this object have a core-occupied space (i.e. is it "
"ready for core-valence separation)?")
.def_property_readonly("irrep_totsym", &MoSpaces::irrep_totsym,
"Return the totally symmetric irreducible representation.")
//
.def_readonly(
"map_index_hf_provider", &MoSpaces::map_index_hf_provider,
"Contains for each orbital space (e.g. f, o1) a mapping from the indices "
"used inside\nthe respective space to the molecular orbital index "
"convention used in the host\nprogram, i.e. to the ordering in which the "
"molecular orbitals have been exposed\nin the HartreeFockSolution_i object "
"passed on class construction.")
.def_readonly(
"map_block_start", &MoSpaces::map_block_start,
"Contains for each orbital space the indices at which a new tensor block "
"starts. Thus this list contains at least on index, namely 0.")
.def_readonly(
"map_block_irrep", &MoSpaces::map_block_irrep,
"Contains for each orbital space the mapping from each *block* used inside "
"the space to the irreducible representation it correspond to.")
.def_readonly(
"map_block_spin", &MoSpaces::map_block_spin,
"Contains for each orbital space the mapping from each *block* used inside "
"the space to the spin it correspond to ('a' is alpha and 'b' is beta)")
//
// TODO describe function
;
}
} // namespace py_iface
} // namespace adcc