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/*
* This file is a part of TiledArray.
* Copyright (C) 2013 Virginia Tech
*
* This program 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.
*
* This program 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 this program. If not, see <http://www.gnu.org/licenses/>.
*
*/
#include "input_data.h"
#include <fstream>
#include <sstream>
TiledArray::TiledRange1 InputData::make_trange1(
const obs_mosym::const_iterator& begin, obs_mosym::const_iterator first,
obs_mosym::const_iterator last) {
std::vector<std::size_t> tiles;
obs_mosym::value_type current = *first;
tiles.push_back(std::distance(begin, first));
for (; first != last; ++first) {
if (*first != current) {
tiles.push_back(std::distance(begin, first));
current = *first;
}
}
tiles.push_back(std::distance(begin, first));
return TiledArray::TiledRange1(tiles.begin(), tiles.end());
}
TiledArray::TSpArrayD::trange_type InputData::trange(const Spin s,
const RangeOV ov1,
const RangeOV ov2) const {
const obs_mosym& spin = (s == alpha ? obs_mosym_alpha_ : obs_mosym_beta_);
const std::size_t nocc = (s == alpha ? nocc_act_alpha_ : nocc_act_beta_);
const std::size_t first1 = (ov1 == occ ? 0 : nocc);
const std::size_t last1 = (ov1 == occ ? nocc : nmo_);
const std::size_t first2 = (ov2 == occ ? 0 : nocc);
const std::size_t last2 = (ov2 == occ ? nocc : nmo_);
const std::array<TiledArray::TiledRange1, 2> tr_list = {
{make_trange1(spin.begin(), spin.begin() + first1, spin.begin() + last1),
make_trange1(spin.begin(), spin.begin() + first2,
spin.begin() + last2)}};
return TiledArray::TiledRange(tr_list.begin(), tr_list.end());
}
TiledArray::TSpArrayD::trange_type InputData::trange(
const Spin s1, const Spin s2, const RangeOV ov1, const RangeOV ov2,
const RangeOV ov3, const RangeOV ov4) const {
const obs_mosym& spin1 = (s1 == alpha ? obs_mosym_alpha_ : obs_mosym_beta_);
const std::size_t& nocc1 = (s1 == alpha ? nocc_act_alpha_ : nocc_act_beta_);
const obs_mosym& spin2 = (s2 == alpha ? obs_mosym_alpha_ : obs_mosym_beta_);
const std::size_t& nocc2 = (s2 == alpha ? nocc_act_alpha_ : nocc_act_beta_);
const std::size_t first1 = (ov1 == occ ? 0 : nocc1);
const std::size_t last1 = (ov1 == occ ? nocc1 : nmo_);
const std::size_t first2 = (ov2 == occ ? 0 : nocc2);
const std::size_t last2 = (ov2 == occ ? nocc2 : nmo_);
const std::size_t first3 = (ov3 == occ ? 0 : nocc1);
const std::size_t last3 = (ov3 == occ ? nocc1 : nmo_);
const std::size_t first4 = (ov4 == occ ? 0 : nocc2);
const std::size_t last4 = (ov4 == occ ? nocc2 : nmo_);
const std::array<TiledArray::TiledRange1, 4> tr_list = {
{make_trange1(spin1.begin(), spin1.begin() + first1,
spin1.begin() + last1),
make_trange1(spin2.begin(), spin2.begin() + first2,
spin2.begin() + last2),
make_trange1(spin1.begin(), spin1.begin() + first3,
spin1.begin() + last3),
make_trange1(spin2.begin(), spin2.begin() + first4,
spin2.begin() + last4)}};
return TiledArray::TiledRange(tr_list.begin(), tr_list.end());
}
InputData::InputData(std::ifstream& input) {
std::string label;
input >> label >> name_;
// std::cout << label << name_ << "\n";
input >> label >> nirreps_;
// std::cout << label << " " << nirreps_ << "\n";
input >> label >> nmo_;
// std::cout << label << " " << nmo_ << "\n";
input >> label >> nocc_act_alpha_;
// std::cout << label << " " << nocc_act_alpha_ << "\n";
input >> label >> nocc_act_beta_;
// std::cout << label << " " << nocc_act_beta_ << "\n";
input >> label >> nvir_act_alpha_;
// std::cout << label << " " << nvir_act_alpha_ << "\n";
input >> label >> nvir_act_beta_;
// std::cout << label << " " << nvir_act_beta_ << "\n";
input >> label;
// std::cout << label << "\n";
obs_mosym_alpha_.resize(nmo_, 0);
for (obs_mosym::iterator it = obs_mosym_alpha_.begin();
it != obs_mosym_alpha_.end(); ++it) {
input >> *it;
// std::cout << *it << "\n";
}
input >> label;
// std::cout << label << "\n";
obs_mosym_beta_.resize(nmo_, 0);
for (obs_mosym::iterator it = obs_mosym_beta_.begin();
it != obs_mosym_beta_.end(); ++it) {
input >> *it;
// std::cout << *it << "\n";
}
std::string line;
std::getline(input, line);
std::getline(input, line);
do {
line.clear();
std::getline(input, line);
if (line.size() == 0ul) break;
std::istringstream iss(line);
array2d::value_type data;
iss >> data.first[0] >> data.first[1] >> data.second;
f_.push_back(data);
// std::cout << "(" << data.first[0] << ", " << data.first[1] << ") "
// << data.second << "\n";
} while (!input.eof());
do {
line.clear();
std::getline(input, line);
if (line.size() == 0ul) break;
std::istringstream iss(line);
array4d::value_type data;
// Note: Input data is in chemist notation order, but we want physicist
// notation. So we swap index 1 and 2
iss >> data.first[0] >> data.first[2] >> data.first[1] >> data.first[3] >>
data.second;
v_ab_.push_back(data);
// std::cout << "(" << data.first[0] << ", " << data.first[1] << ", "
// << data.first[2]
// << ", " << data.first[3] << ") " << data.second << "\n";
} while (!input.eof());
}
TiledArray::TSpArrayD InputData::make_f(TiledArray::World& w, const Spin s,
const RangeOV ov1, const RangeOV ov2) {
// Construct the array
TiledArray::TiledRange tr = trange(s, ov1, ov2);
// std::cout << tr << "\n";
TiledArray::TSpArrayD f(w, tr, make_sparse_shape(tr, f_));
// Initialize tiles
f.fill(0.0);
// Set the tile data
TiledArray::TSpArrayD::range_type::index index;
for (array2d::const_iterator it = f_.begin(); it != f_.end(); ++it) {
if (f.trange().elements_range().includes(it->first)) {
index = f.trange().element_to_tile(it->first);
if (f.is_local(index)) f.find(index).get()[it->first] = it->second;
}
}
return f;
}
TiledArray::TSpArrayD InputData::make_v_ab(TiledArray::World& w,
const RangeOV ov1, const RangeOV ov2,
const RangeOV ov3,
const RangeOV ov4) {
// Construct the array
TiledArray::TiledRange tr = trange(alpha, beta, ov1, ov2, ov3, ov4);
// std::cout << tr << "\n";
TiledArray::TSpArrayD v_ab(w, tr, make_sparse_shape(tr, v_ab_));
// Initialize tiles
v_ab.fill(0.0);
// Set the tile data
TiledArray::TSpArrayD::range_type::index index;
for (array4d::const_iterator it = v_ab_.begin(); it != v_ab_.end(); ++it) {
if (v_ab.trange().elements_range().includes(it->first)) {
index = v_ab.trange().element_to_tile(it->first);
if (v_ab.is_local(index)) v_ab.find(index).get()[it->first] = it->second;
}
}
return v_ab;
}
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