/*
 * Copyright 2025-2026 NVIDIA CORPORATION & AFFILIATES.  All rights reserved.
 *
 * NOTICE TO LICENSEE:
 *
 * This source code and/or documentation ("Licensed Deliverables") are
 * subject to NVIDIA intellectual property rights under U.S. and
 * international Copyright laws.
 *
 * These Licensed Deliverables contained herein is PROPRIETARY and
 * CONFIDENTIAL to NVIDIA and is being provided under the terms and
 * conditions of a form of NVIDIA software license agreement by and
 * between NVIDIA and Licensee ("License Agreement") or electronically
 * accepted by Licensee.  Notwithstanding any terms or conditions to
 * the contrary in the License Agreement, reproduction or disclosure
 * of the Licensed Deliverables to any third party without the express
 * written consent of NVIDIA is prohibited.
 *
 * NOTWITHSTANDING ANY TERMS OR CONDITIONS TO THE CONTRARY IN THE
 * LICENSE AGREEMENT, NVIDIA MAKES NO REPRESENTATION ABOUT THE
 * SUITABILITY OF THESE LICENSED DELIVERABLES FOR ANY PURPOSE.  IT IS
 * PROVIDED "AS IS" WITHOUT EXPRESS OR IMPLIED WARRANTY OF ANY KIND.
 * NVIDIA DISCLAIMS ALL WARRANTIES WITH REGARD TO THESE LICENSED
 * DELIVERABLES, INCLUDING ALL IMPLIED WARRANTIES OF MERCHANTABILITY,
 * NONINFRINGEMENT, AND FITNESS FOR A PARTICULAR PURPOSE.
 * NOTWITHSTANDING ANY TERMS OR CONDITIONS TO THE CONTRARY IN THE
 * LICENSE AGREEMENT, IN NO EVENT SHALL NVIDIA BE LIABLE FOR ANY
 * SPECIAL, INDIRECT, INCIDENTAL, OR CONSEQUENTIAL DAMAGES, OR ANY
 * DAMAGES WHATSOEVER RESULTING FROM LOSS OF USE, DATA OR PROFITS,
 * WHETHER IN AN ACTION OF CONTRACT, NEGLIGENCE OR OTHER TORTIOUS
 * ACTION, ARISING OUT OF OR IN CONNECTION WITH THE USE OR PERFORMANCE
 * OF THESE LICENSED DELIVERABLES.
 *
 * U.S. Government End Users.  These Licensed Deliverables are a
 * "commercial item" as that term is defined at 48 C.F.R. 2.101 (OCT
 * 1995), consisting of "commercial computer software" and "commercial
 * computer software documentation" as such terms are used in 48
 * C.F.R. 12.212 (SEPT 1995) and is provided to the U.S. Government
 * only as a commercial end item.  Consistent with 48 C.F.R.12.212 and
 * 48 C.F.R. 227.7202-1 through 227.7202-4 (JUNE 1995), all
 * U.S. Government End Users acquire the Licensed Deliverables with
 * only those rights set forth herein.
 *
 * Any use of the Licensed Deliverables in individual and commercial
 * software must include, in the user documentation and internal
 * comments to the code, the above Disclaimer and U.S. Government End
 * Users Notice.
 */

#ifndef ECP_INTEGRAL_PLAN_API_H
#define ECP_INTEGRAL_PLAN_API_H

#include <stddef.h>

#include "../macros.h"
#include "../types/cuest_types.h"
#include "../types/cuest_parameter_types.h"
#include "../types/workspace_api.h"

#ifdef __cplusplus
extern "C" {
#endif

/**
 * @brief Build a plan for effective core potential integrals.
 * @ingroup ECPIntegralPlan
 *
 * All object handles, workspaces, and output pointers must be valid (not NULL).
 * Workspace buffers must be preallocated with required sizes (see workspace query).
 *
 * \verbatim embed:rst
 .. Note::
    - The number of atoms in the `cuestAOBasis_t` basis handle must match the length of the `xyzCPU` array.
    - The `cuestAOBasis_t` basis handle should define a basis set that is constructed to use the ECP functions
      being defined here. For example if the basis set includes a 1s orbital on a particular atom and that
      1s orbital is modelled by the ECPs included here, the downstream results may be undesirable. No checking
      is done for such a situation.
    - It is the user's responsibility to modify other terms that may relate to the presence of ECPs, such as
      the potential integrals. This will not be done automatically.
 \endverbatim
 *
 * @param[in]   handle               cuEST handle. Must not be NULL.
 * @param[in]   basis                AO basis set handle. Must not be NULL.
 * @param[in]   xyzCPU               Coordinates for full system (size: natom x 3) on the CPU. Must not be NULL.
 * @param[in]   numECPAtoms          Number of atoms with ECPs. Must be greater than zero and less than or equal to total number of system atoms, natom.
 * @param[in]   activeIndices        Indices of atoms with ECPs relative to full list of atoms (size: numECPAtoms) on the CPU. Must not be NULL.
 *                                   The \c activeIndices cannot contain indices greater than or equal to natom and cannot contain duplicate entries.
 * @param[in]   activeAtoms          CPU array of ECP atom handles. Must not be NULL and none of the entries may be NULL.
 * @param[in]   parameters           Plan parameter structure. Must not be NULL.
 * @param[in]   persistentWorkspace  Preallocated workspace for persistent buffers. Must not be NULL.
 * @param[in]   temporaryWorkspace   Preallocated workspace for temporary buffers. Must not be NULL.
 * @param[out]  outPlan              Output pointer for integral plan handle. Must not be NULL.
 *
 * @return
 *   - \c CUEST_STATUS_SUCCESS on success;
 *   - \c CUEST_STATUS_INVALID_HANDLE if the cuEST handle is NULL;
 *   - \c CUEST_STATUS_NULL_POINTER if any pointer argument is NULL;
 *   - \c CUEST_STATUS_INVALID_TYPE if opaque handles are not the correct type;
 *   - \c CUEST_STATUS_INVALID_ARGUMENT if \c numECPAtoms is zero or the \c activeIndices are invalid;
 *   - \c CUEST_STATUS_EXCEPTION or \c CUEST_STATUS_UNKNOWN_ERROR otherwise.
 */
CUEST_API
cuestStatus_t cuestECPIntPlanCreate(
    cuestHandle_t handle,
    const cuestAOBasis_t basis,
    const double* xyzCPU,
    uint64_t numECPAtoms,
    const uint64_t* activeIndices,
    const cuestECPAtom_t* activeAtoms,
    const cuestECPIntPlanParameters_t parameters,
    cuestWorkspace_t* persistentWorkspace,
    cuestWorkspace_t* temporaryWorkspace,
    cuestECPIntPlan_t* outPlan);

/**
 * @brief Query workspace requirements for creating an effective core potential integral plan.
 * @ingroup ECPIntegralPlan
 *
 * Determines persistent and temporary buffer sizes by simulating allocation logic.
 * All handles and pointers must be valid (not NULL).
 *
 * @param[in]  handle                             cuEST handle. Must not be NULL.
 * @param[in]  basis                              AO basis set handle. Must not be NULL.
 * @param[in]  xyzCPU                             Coordinates for full system (size: natom x 3) on the CPU. Must not be NULL.
 * @param[in]  numECPAtoms                        Number of atoms with ECPs. Must be greater than zero and less than or equal to total number of system atoms, natom.
 * @param[in]  activeIndices                      Indices of atoms with ECPs relative to full list of atoms (size: numECPAtoms) on the CPU. Must not be NULL.
 *                                                The \c activeIndices cannot contain indices greater than or equal to natom and cannot contain duplicate entries.
 * @param[in]  activeAtoms                        CPU array of ECP atom handles. Must not be NULL and none of the entries may be NULL.
 * @param[in]  parameters                         Plan parameters handle. Must not be NULL.
 * @param[out] persistentWorkspaceDescriptor      Output descriptor for persistent buffer sizing. Must not be NULL.
 * @param[out] temporaryWorkspaceDescriptor       Output descriptor for temporary buffer sizing. Must not be NULL.
 * @param      outPlan                            Pointer for integral plan handle. May be NULL.
 *
 * @return
 *   - \c CUEST_STATUS_SUCCESS on success;
 *   - \c CUEST_STATUS_INVALID_HANDLE if the cuEST handle is NULL;
 *   - \c CUEST_STATUS_NULL_POINTER if any pointer argument is NULL;
 *   - \c CUEST_STATUS_INVALID_TYPE if opaque handles are not the correct type;
 *   - \c CUEST_STATUS_INVALID_ARGUMENT if \c numECPAtoms is zero or the \c activeIndices are invalid;
 *   - \c CUEST_STATUS_EXCEPTION or \c CUEST_STATUS_UNKNOWN_ERROR otherwise.
 */
CUEST_API
cuestStatus_t cuestECPIntPlanCreateWorkspaceQuery(
    cuestHandle_t handle,
    const cuestAOBasis_t basis,
    const double* xyzCPU,
    uint64_t numECPAtoms,
    const uint64_t* activeIndices,
    const cuestECPAtom_t* activeAtoms,
    const cuestECPIntPlanParameters_t parameters,
    cuestWorkspaceDescriptor_t* persistentWorkspaceDescriptor,
    cuestWorkspaceDescriptor_t* temporaryWorkspaceDescriptor,
    cuestECPIntPlan_t* outPlan);

/**
 * @brief Destroy and release an effective core potential integral plan and its resources.
 * @ingroup ECPIntegralPlan
 *
 * The plan handle and its memory must not be used after destruction.
 *
 * @param[in] plan   Plan handle to destroy. Must not be NULL.
 *
 * @return
 *   - \c CUEST_STATUS_SUCCESS on success;
 *   - \c CUEST_STATUS_NULL_POINTER if \c plan is NULL;
 *   - \c CUEST_STATUS_INVALID_TYPE if opaque handles are not the correct type;
 *   - \c CUEST_STATUS_EXCEPTION or \c CUEST_STATUS_UNKNOWN_ERROR otherwise.
 */
CUEST_API
cuestStatus_t cuestECPIntPlanDestroy(
    cuestECPIntPlan_t plan);

#ifdef __cplusplus
}
#endif

#endif /* ECP_INTEGRAL_PLAN_API_H */
