XtsciEindir.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 "eon/ObjectiveFunction.h"
 
#include <cstddef>
#include <cstdint>
#include <string>
 
struct DLManagedTensorVersioned;
 
namespace eonc::xtsci_eindir {

struct View {
  std::string schema_id;
  std::string producer_id;
  std::string length_unit;
  std::string energy_unit;
  int energy_sign{0};
  int gradient_sign{0};
  std::uint64_t operations{0};
  int tensor_device_type{0};
  int tensor_dtype_code{0};
  int tensor_dtype_bits{0};
  int tensor_dtype_lanes{0};
  std::uint32_t tensor_layout{0};
  std::uint32_t callback_lifetime{0};
};
 
inline constexpr const char *kSchemaId = "eindir.objective-descriptor.v1";
inline constexpr std::uint64_t kOpEnergy = 1ull << 0;
inline constexpr std::uint64_t kOpForces = 1ull << 1;
inline constexpr int kDeviceCpu = 1;
inline constexpr int kDtypeFloat = 2;
inline constexpr std::uint32_t kLayoutContiguous = 1;
inline constexpr std::uint32_t kLifetimeBorrowed = 1;
inline constexpr std::uint64_t kFeatureGradient = 1ull << 0;

View eon_requirement();

View rgpot_ev_angstrom();

bool compatible(const View &actual, const View &required);

bool abi_accepts_gradient(std::uint32_t major, std::uint32_t expected_major,
                          std::uint64_t features);

const std::string &provenance();
 
struct State;

State *bind(ObjectiveFunction *objective, Eigen::VectorXd *cached);
 
void release(State *state);

int eval_grad(State *state, const DLManagedTensorVersioned *x, double *value,
              DLManagedTensorVersioned *gradient);

int minimize(State *state, double *x, std::size_t n, std::size_t maxiter,
             double gtol, double istep, std::size_t memory, int method,
             double *value_out);
 
} // namespace eonc::xtsci_eindir