initialize.h

/*
 *  Copyright (C) 2004-2024 Edward F. Valeev
 *
 *  This file is part of Libint library.
 *
 *  Libint library 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, either version 3 of the License, or
 *  (at your option) any later version.
 *
 *  Libint library 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 Libint library.  If not, see <http://www.gnu.org/licenses/>.
 *
 */
 
#ifndef _libint2_src_lib_libint_initialize_h_
#define _libint2_src_lib_libint_initialize_h_
 
#include <libint2/util/cxxstd.h>
#if LIBINT2_CPLUSPLUS_STD < 2011
#error "Libint2 C++ API requires C++11 support"
#endif
 
#include <libint2.h>
#include <libint2/deriv_map.h>
#include <libint2/shgshell_ordering.h>
#include <libint2/util/deprecated.h>
#include <libint2/util/singleton.h>
 
#include <atomic>
#include <cassert>
#include <iostream>
 
namespace libint2 {
 
namespace detail {
struct __initializer {
  __initializer() {
    libint2_static_init();
    libint2::DerivMapGenerator::initialize();
  }
  ~__initializer() { libint2_static_cleanup(); }
};
 
inline std::atomic<bool>& verbose_accessor() {
  static std::atomic<bool> value{false};
  return value;
}
inline std::ostream*& verbose_stream_accessor() {
  static std::ostream* value = &std::clog;
  return value;
}
inline std::atomic<SHGShellOrdering>& solid_harmonics_ordering_accessor() {
  static std::atomic<SHGShellOrdering> value{
      libint2::SHGShellOrdering_Standard};
  return value;
}
}  // namespace detail
 
inline bool initialized() {
  using namespace detail;
  return managed_singleton<__initializer>::instance_exists();
}
inline void initialize(bool verbose = false) {
  if (!initialized()) {
    using namespace detail;
    LIBINT_MAYBE_UNUSED __initializer* x =
        managed_singleton<__initializer>::instance();
    assert(x != nullptr);
    verbose_accessor() = verbose;
 
    // initialize() functions that take `SHGShellOrdering sho` as an argument
    // aren't provided because
    // * (a) with casting, it's hard to disentangle from `bool verbose`
    // * (b) a separate setter is needed anyways for cases like the Python
    // module, where initialize(sho) lives in libint code
    // * code in initializer would go here as
    // `solid_harmonics_ordering_accessor() = sho;`
  }
}
 
inline void initialize(std::ostream& os) {
  if (!initialized()) {
    initialize(true);
    using namespace detail;
    verbose_stream_accessor() = &os;
  }
}
inline void finalize() {
  if (initialized()) {
    using namespace detail;
    managed_singleton<__initializer>::delete_instance();
    verbose_accessor() = true;
    verbose_stream_accessor() = &std::clog;
    solid_harmonics_ordering_accessor() = libint2::SHGShellOrdering_Standard;
  }
}
inline void set_solid_harmonics_ordering(SHGShellOrdering sho) {
  detail::solid_harmonics_ordering_accessor() = sho;
}
inline SHGShellOrdering solid_harmonics_ordering() {
  return detail::solid_harmonics_ordering_accessor();
}
inline std::ostream& verbose_stream() {
  return *detail::verbose_stream_accessor();
}
inline bool verbose() {
  if (initialized()) {
    return detail::verbose_accessor();
  } else {
    return false;
  }
}
}  // namespace libint2
 
#endif /* _libint2_src_lib_libint_initialize_h_ */