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#ifndef AO_BASIS_API_H
#define AO_BASIS_API_H

#include <stddef.h>
#include <stdint.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 Create an atomic orbital basis set object (AO basis).
 * @ingroup Basis
 *
 * The AO basis comprises multiple AO shells, grouped by atomic center.
 * - All buffer pointers must be valid (not NULL).
 * - Each shell, and each array entry, must be valid.
 * - The persistent and temporary workspaces must be provided and preallocated.
 * - The output handle is only valid after successful creation.
 *
 * \verbatim embed:rst
 .. Note:: After creating the `cuestAOBasis_t` basis handle, the array of `cuestAOShell_t` shell handles are no longer necessary and may be destroyed and any user provided input data to those shell handles may be freed.
   \endverbatim
 *
 * \verbatim embed:rst
 .. Important::
    Basis sets with "holes" in the shell angular momentum are not supported. That is, if a
    basis function center has a p function (L=1), it must also have an s function (L=0). If it has
    a d function (L=2), it must also have s and p functions present.
    A basis that violates this requirement is rejected with ``CUEST_STATUS_EXCEPTION``.
 \endverbatim
 *
 * @param[in]  handle                cuEST handle. Must not be NULL.
 * @param[in]  numAtoms              Total number of distinct atoms/centers; must be greater than zero.
 * @param[in]  numShellsPerAtom      Array specifying number of shells per center (size: \c numAtoms); each must be greater than zero. CPU array, must not be NULL.
 * @param[in]  shells                Flat array of shell handles (\c cuestAOShell_t), length is sum of \c numShellsPerAtom. 
 *                                   CPU array, the array must not be NULL and none of the entries may be NULL.
 * @param[in]  parameters            Handle to \c cuestAOBasisParameters_t. Must not be NULL.
 * @param[in]  persistentWorkspace   Pointer to preallocated workspace for persistent buffers. Must not be NULL.
 * @param[in]  temporaryWorkspace    Pointer to preallocated workspace for temporary buffers. Must not be NULL.
 * @param[out] outBasis              Pointer for output basis 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 parameter is NULL;
 *   - \c CUEST_STATUS_INVALID_TYPE if the cuEST handle, any shell handle or parameters are not of the correct type;
 *   - \c CUEST_STATUS_INVALID_ARGUMENT if \c numAtoms == 0 or any \c numShellsPerAtom[i]==0;
 *   - \c CUEST_STATUS_UNSUPPORTED_ARGUMENT if the AO basis mixes pure (solid-harmonic) and Cartesian shells;
 *   - \c CUEST_STATUS_EXCEPTION or \c CUEST_STATUS_UNKNOWN_ERROR on error.
 */
CUEST_API
cuestStatus_t cuestAOBasisCreate(
    cuestHandle_t handle,
    uint64_t numAtoms,
    const uint64_t* numShellsPerAtom,
    const cuestAOShell_t* shells,
    const cuestAOBasisParameters_t parameters, 
    cuestWorkspace_t* persistentWorkspace,
    cuestWorkspace_t* temporaryWorkspace,
    cuestAOBasis_t* outBasis);

/**
 * @brief Query workspace requirements for creating an AO basis object.
 * @ingroup Basis
 *
 * This function simulates the allocation logic to determine necessary persistent and temporary buffer sizes.
 * All buffer pointers and arrays must be valid.
 *
 * @param[in]  handle                          cuEST handle. Must not be NULL.
 * @param[in]  numAtoms                        Total number of atoms/centers; must be greater than zero.
 * @param[in]  numShellsPerAtom                Array specifying number of shells per center (size: \c numAtoms); each must be greater than zero. CPU array, must not be NULL.
 * @param[in]  shells                          Flat array of shell handles (\c cuestAOShell_t), length is sum of \c numShellsPerAtom.
 *                                             CPU array, the array must not be NULL and none of the entries may be NULL.
 * @param[in]  parameters                      Handle to \c cuestAOBasisParameters_t. 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      outBasis                        Pointer for output basis 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 required pointer is NULL;
 *   - \c CUEST_STATUS_INVALID_TYPE if the cuEST handle, any shell handle or parameters are not of the correct type;
 *   - \c CUEST_STATUS_INVALID_ARGUMENT if \c numAtoms == 0 or any \c numShellsPerAtom[i]==0;
 *   - \c CUEST_STATUS_UNSUPPORTED_ARGUMENT if the AO basis mixes pure (solid-harmonic) and Cartesian shells;
 *   - \c CUEST_STATUS_EXCEPTION or \c CUEST_STATUS_UNKNOWN_ERROR for other errors.
 */
CUEST_API
cuestStatus_t cuestAOBasisCreateWorkspaceQuery(
    cuestHandle_t handle,
    uint64_t numAtoms,
    const uint64_t* numShellsPerAtom,
    const cuestAOShell_t* shells,
    const cuestAOBasisParameters_t parameters, 
    cuestWorkspaceDescriptor_t* persistentWorkspaceDescriptor,
    cuestWorkspaceDescriptor_t* temporaryWorkspaceDescriptor,
    cuestAOBasis_t* outBasis);

/**
 * @brief Destroy/free an AO basis set object and all associated resources.
 * @ingroup Basis
 *
 * After this function is called, the basis handle must not be used.
 *
 * @param[in] basis    AO basis set handle to destroy; must not be NULL.
 *
 * @return
 *   - \c CUEST_STATUS_SUCCESS on success;
 *   - \c CUEST_STATUS_NULL_POINTER if basis is NULL;
 *   - \c CUEST_STATUS_INVALID_TYPE if the cuEST AO basis handle is not of type \c cuestAOBasis_t;
 *   - \c CUEST_STATUS_EXCEPTION or \c CUEST_STATUS_UNKNOWN_ERROR on error.
 */
CUEST_API
cuestStatus_t cuestAOBasisDestroy(
    cuestAOBasis_t basis);


#ifdef __cplusplus
}
#endif

#endif /* AO_BASIS_API_H */
