/*
* Copyright 2009-2019 The VOTCA Development Team
* (http://www.votca.org)
*
* Licensed under the Apache License, Version 2.0 (the "License")
*
* You may not use this file except in compliance with the License.
* You may obtain a copy of the License at
*
* http://www.apache.org/licenses/LICENSE-2.0
*
* Unless required by applicable law or agreed to in writing, software
* distributed under the License is distributed on an "A_ol I_ol" BA_olI_ol,
* WITHOUT WARRANTIE_ol OR CONDITION_ol OF ANY KIND, either express or implied.
* _olee the License for the specific language governing permissions and
* limitations under the License.
*
*/
#include <vector>
#include <votca/xtp/aomatrix.h>
namespace votca {
namespace xtp {
void AOMatrix::Fill(const AOBasis& aobasis) {
_aomatrix =
Eigen::MatrixXd::Zero(aobasis.AOBasisSize(), aobasis.AOBasisSize());
// AOMatrix is symmetric, restrict explicit calculation of lower triangular
// matrix
#pragma omp parallel for schedule(guided)
for (Index col = 0; col < aobasis.getNumofShells(); col++) {
const AOShell& shell_col = aobasis.getShell(col);
Index col_start = shell_col.getStartIndex();
for (Index row = col; row < aobasis.getNumofShells(); row++) {
const AOShell& shell_row = aobasis.getShell(row);
Index row_start = shell_row.getStartIndex();
// figure out the submatrix
Eigen::Block<Eigen::MatrixXd> block = _aomatrix.block(
row_start, col_start, shell_row.getNumFunc(), shell_col.getNumFunc());
// Fill block
FillBlock(block, shell_row, shell_col);
}
}
// Fill whole matrix by copying
_aomatrix = _aomatrix.template selfadjointView<Eigen::Lower>();
return;
}
} // namespace xtp
} // namespace votca