/usr/share/psi4/plugin/ambit/convert.cc.template is in psi4-data 1:1.1-5.
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* @BEGIN LICENSE
*
* Psi4: an open-source quantum chemistry software package
*
* Copyright (c) 2007-2017 The Psi4 Developers.
*
* The copyrights for code used from other parties are included in
* the corresponding files.
*
* This file is part of Psi4.
*
* Psi4 is free software; you can redistribute it and/or modify
* it under the terms of the GNU Lesser General Public License as published by
* the Free Software Foundation, version 3.
*
* Psi4 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 Lesser General Public License for more details.
*
* You should have received a copy of the GNU Lesser General Public License along
* with Psi4; if not, write to the Free Software Foundation, Inc.,
* 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
*
* @END LICENSE
*/
//
// Created by Justin Turney on 1/5/16.
//
#include "convert.h"
#include <ambit/tensor.h>
//#include <tensor/core/core.h>
namespace ambit
{
namespace helpers
{
namespace psi4
{
void convert(const psi::Matrix &matrix, ambit::Tensor *target)
{
if (target->rank() != 2)
throw std::runtime_error(
"convert(psi::Matrix, ambit::Tensor): Tensor is not rank 2");
if (matrix.nirrep() != 1)
throw std::runtime_error("convert(psi::Matrix, ambit::Tensor): Matrix "
"appears to have symmetry (nirrep != 1)");
if (matrix.rowdim() != target->dim(0))
throw std::runtime_error("convert(psi::Matrix, ambit::Tensor): Matrix "
"and Tensor do not have the same number of "
"rows (dim(0))");
if (matrix.coldim() != target->dim(1))
throw std::runtime_error("convert(psi::Matrix, ambit::Tensor): Matrix "
"and Tensor do not have the same number of "
"columns (dim(1))");
size_t row = target->dim(0);
size_t col = target->dim(1);
Tensor local_tensor = Tensor::build(CoreTensor, "Local Data", {row, col});
if (row && col) {
// copy data from SharedMatrix to local_tensor
std::copy(matrix.pointer()[0], matrix.pointer()[0] + (row * col),
local_tensor.data().begin());
}
// Splice data into the target tensor
(*target)() = local_tensor();
}
void convert(const psi::Vector &vector, ambit::Tensor *target)
{
if (target->rank() != 1)
throw std::runtime_error(
"convert(psi::Matrix, ambit::Tensor): Tensor is not rank 1");
if (vector.nirrep() != 1)
throw std::runtime_error("convert(psi::Matrix, ambit::Tensor): Matrix "
"appears to have symmetry (nirrep != 1)");
if (vector.dim() != target->dim(0))
throw std::runtime_error("convert(psi::Matrix, ambit::Tensor): Matrix "
"and Tensor do not have the same number of "
"elements (dim(0))");
size_t row = target->dim(0);
Tensor local_tensor = Tensor::build(CoreTensor, "Local Data", {row});
// copy data from SharedMatrix to local_tensor
std::copy(vector.pointer(), vector.pointer() + (row),
local_tensor.data().begin());
// Splice data into the target tensor
(*target)() = local_tensor();
}
} // namespace psi4
} // namespace helpers
} // namespace ambit
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