BaseStructures.h

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/*
** This file is part of eOn.
**
** SPDX-License-Identifier: BSD-3-Clause
**
** Copyright (c) 2010--present, eOn Development Team
** All rights reserved.
**
** Repo:
** https://github.com/TheochemUI/eOn
*/
#pragma once
#include <memory>
#include <string>
 
#include <magic_enum/magic_enum_all.hpp>
 
#include <format>
 
#include "quill/Backend.h"
#include "quill/Frontend.h"
#include "quill/LogMacros.h"
#include "quill/Logger.h"
#include "quill/sinks/ConsoleSink.h"
#include "quill/sinks/FileSink.h"
 
// This file contains forward declarations and enum classes
// NOTE(rg):
// We use magic_enum for converting <-> strings so the names have to match what
// the user will input, though we are case-insensitive
 
/* Don't guard with compiler directives anymore because that will break ABI for
 * any of these */
namespace eonc {
 
enum class PotType {
  // Only add to the end of this!!!
  UNKNOWN = 0,
  EMT,
  EXT_POT,
  LJ,
  LJCLUSTER,
  MORSE_PT,
  CUH2,
  TIP4P,
  TIP4P_PT,
  TIP4P_H,
  SPCE,
  EAM_AL,
  EDIP,
  FEHE,
  LENOSKY_SI,
  SW_SI,
  TERSOFF_SI,
  VASP,
  LAMMPS,
  MPI,
  // Add newer entries here
  AMS,
  AMS_IO,
  GPR,
  CatLearn,
  XTB,
  ASE_ORCA,
  ASE_POT,
  ASE_NWCHEM,
  METATOMIC,
  ZBL,
  SocketNWChem,
  RGPOT,
  DFTD3,
  DFTD4,
  EXPR,
  MOPAC
};
 
enum class JobType {
  // Only add to the end of this!!!
  Unknown = 0,
  Process_Search,
  Saddle_Search,
  Minimization,
  Point,
  Parallel_Replica,
  Safe_Hyperdynamics,
  TAD,
  Replica_Exchange,
  Basin_Hopping,
  Hessian,
  Finite_Difference,
  Nudged_Elastic_Band,
  Dynamics,
  Prefactor,
  Global_Optimization,
  Structure_Comparison,
  Monte_Carlo,
  Test,
  GP_Surrogate,
  OH_TST,
  Instanton
};
 
enum class OptType {
  // Only add to the end of this!!!
  Unknown = -1, // an error case
  None = 0,
  QM,
  CG,
  LBFGS,
  FIRE,
  SD,
  XTSCI
};
 
enum class NEBInit { LINEAR, IDPP, IDPP_COLLECTIVE, SIDPP, SIDPP_ZBL, FILE };
 
enum class RunStatus { GOOD = 0, FAIL_MAX_ITERATIONS, FAIL_POTENTIAL_FAILED };
 
// Dimer rotation / softest-mode estimation backend (Leng et al. JCP 2013 LOR,
// classical constrained rotation, or FD min-mode Lanczos/Davidson).
// Names match INI tokens (magic_enum, case-insensitive).
enum class DimerRotationBackend {
  Classical = 0,
  Lanczos,
  Davidson,
  LOR,
};
 
} // namespace eonc