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make_symmetry.hh
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/
make_symmetry.hh
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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/>.
//
#pragma once
#include "Symmetry.hh"
namespace libadcc {
/**
* \addtogroup Tensor
*/
///@{
/** Return the Symmetry object for the orbital energies tensor for the passed orbital
* subspace. */
std::shared_ptr<Symmetry> make_symmetry_orbital_energies(
std::shared_ptr<const MoSpaces> mospaces_ptr, const std::string& space);
/** Return the Symmetry object for the orbital coefficient tensor for the passed orbital
* subspace.
*
* \param mospaces_ptr MoSpaces pointer
* \param space Space to use (e.g. fb or o1b)
* \param n_bas Number of AO basis functions
* \param blocks Which blocks of the coefficients to return. Valid values are "ab" to
* return a tensor for both alpha and beta block as a block-diagonal
* tensor, "a" to only return a tensor for only alpha block
* and "b" for only the beta block. The fourth option is "abstack",
* which returns the symmetry for a alpha block stacked on top of
* a beta block (This is the convention used by adcman).
* */
std::shared_ptr<Symmetry> make_symmetry_orbital_coefficients(
std::shared_ptr<const MoSpaces> mospaces_ptr, const std::string& space,
size_t n_bas, const std::string& blocks = "ab");
/** Return the Symmetry object for the (antisymmetrised) electron-repulsion integral
* tensor in the physicists' indexing convention for the passed orbital subspace. */
std::shared_ptr<Symmetry> make_symmetry_eri(std::shared_ptr<const MoSpaces> mospaces_ptr,
const std::string& space);
/** Return the Symmetry object for the (non-antisymmetrised) electron-repulsion integral
* tensor in the physicists' indexing convention for the passed orbital subspace.
*
* \note This is *not* the symmetry of the eri objects in adcc. This is only needed for
* some special routines importing the ERI tensor into adcc. Use it only if you know
* you need it.
**/
std::shared_ptr<Symmetry> make_symmetry_eri_symm(
std::shared_ptr<const MoSpaces> mospaces_ptr, const std::string& space);
/** Return the Symmetry object for a MO spaces block of a one-particle operator
*
* \param mospaces_ptr MoSpaces pointer
* \param space Space to use (e.g. o1o1 or o1v1)
* \param symmetric Is the tensor symmetric (only in effect if both space
* axes identical). false disables a setup of permutational
* symmetry.
* \param cartesian_transformation
* The cartesian function accordung to which the operator transforms.
* Valid values are:
* "1" Totally symmetric (default)
* "x", "y", "z" Coordinate axis
* "xx", "xy", "yz" ... Products of two coordinate axis
* "Rx", "Ry", "Rz" Rotations about the coordinate axis
*
* Note: This can be used for the Fock matrix with operator_class = "1"
*/
std::shared_ptr<Symmetry> make_symmetry_operator(
std::shared_ptr<const MoSpaces> mospaces_ptr, const std::string& space,
bool symmetric, const std::string& cartesian_transformation);
/** Return the symmetry object for an operator in the AO basis. The object will
* represent a block-diagonal matrix of the form
* ( M 0 )
* ( 0 M ).
* where M is an n_bas x n_bas block and is indentical in upper-left
* and lower-right.
*
* \param mospaces_ptr MoSpaces pointer
* \param n_bas Number of AO basis functions
* \param symmetric Is the tensor symmetric (only in effect if both space
* axes identical). false disables a setup of permutational
* symmetry.
*/
std::shared_ptr<Symmetry> make_symmetry_operator_basis(
std::shared_ptr<const MoSpaces> mospaces_ptr, size_t n_bas, bool symmetric);
///@}
} // namespace libadcc