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#ifndef PCM_INTEGRAL_PLAN_API_H
#define PCM_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 PCM integral plan.
 * @ingroup PCMIntegralPlan
 *
 * All object handles, workspaces, and output pointers must be valid (not NULL).
 * Workspace buffers must be preallocated with required sizes (see workspace query).
 *
 * Note that for common applications of PCM the effectiveNuclearCharges are expected to be positive integers. 
 *
 * @param[in] handle                   cuEST handle. Must not be NULL.
 * @param[in] intPlan                  One-electron integral plan handle of type \c cuestOEIntPlan_t .
 *                                         The one-electron integral plan should be created with \c cuestOEIntPlanCreate and
 *                                         must not be destroyed until after the final call to any PCM compute routines. Must not be NULL.
 * @param[in] parameters               PCM integral plan parameters 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[in] numAngularPointsPerAtom  CPU array (size: number of atoms) of number of angular points per atom. Must not be NULL.
 * @param[in] epsilon                  Dielectric constant. Must be strictly greater than 1.0.
 * @param[in] zetas                    CPU array (size: number of atoms) with each element containing the optimized zeta 
 *                                         coefficient for the number of angular points placed on that atom.  Recommended values can be found in the API User Guide. All values must be positive.
 * @param[in]  atomicRadii             CPU array (size: number of atoms) of atomic radii in bohr; all values must be positive. Must not be NULL.
 * @param[in]  effectiveNuclearCharges CPU array (size: number of atoms) of nuclear charges, adjusted for the presence of effective core potentials. Must not be NULL.
 * @param[out] outPlan                 Output pointer for PCM 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 epsilon is less than or equal to 1.0, or if any of the \c zetas or \c atomicRadii values are invalid;
 *   - \c CUEST_STATUS_EXCEPTION or \c CUEST_STATUS_UNKNOWN_ERROR otherwise.
 */
CUEST_API
cuestStatus_t cuestPCMIntPlanCreate(
    cuestHandle_t handle,
    const cuestOEIntPlan_t intPlan,
    const cuestPCMIntPlanParameters_t parameters, 
    cuestWorkspace_t* persistentWorkspace,
    cuestWorkspace_t* temporaryWorkspace,
    const uint64_t *numAngularPointsPerAtom,
    double epsilon,
    const double *zetas,
    const double *atomicRadii,
    const double *effectiveNuclearCharges,
    cuestPCMIntPlan_t* outPlan);

/**
 * @brief Query workspace requirements for creating a PCM integral plan.
 * @ingroup PCMIntegralPlan
 *
 * 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]  intPlan                       One-electron integral plan handle of type \c cuestOEIntPlan_t .
 *                                               The one-electron integral plan should be created with \c cuestOEIntPlanCreate and
 *                                               must not be destroyed until after the final call to any PCM compute routines.  Must not be NULL.
 * @param[in]  parameters                    PCM integral plan parameters structure. Must not be NULL.
 * @param[out] persistentWorkspaceDescriptor Descriptor for persistent workspace requirements. Must not be NULL.
 * @param[out] temporaryWorkspaceDescriptor  Descriptor for temporary workspace requirements. Must not be NULL.
 * @param[in]  numAngularPointsPerAtom       CPU array (size: number of atoms) of number of angular points per atom. Must not be NULL.
 * @param[in]  epsilon                       Dielectric constant. Must be strictly greater than 1.0.
 * @param      zetas                         CPU array with each element containing the optimized zeta coefficient for the number of angular points placed on that atom. May be NULL.
 * @param      atomicRadii                   CPU array of atomic radii in bohr. May be NULL.
 * @param      effectiveNuclearCharges       CPU array of nuclear charges, adjusted for the presence of effective core potentials. May be NULL.
 * @param      outPlan                       Output pointer for PCM 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 required pointer argument is NULL;
 *   - \c CUEST_STATUS_INVALID_TYPE if opaque handles are not the correct type;
 *   - \c CUEST_STATUS_INVALID_ARGUMENT if \c epsilon is less than or equal to 1.0;
 *   - \c CUEST_STATUS_EXCEPTION or \c CUEST_STATUS_UNKNOWN_ERROR otherwise.
 */
CUEST_API
cuestStatus_t cuestPCMIntPlanCreateWorkspaceQuery(
    cuestHandle_t handle,
    const cuestOEIntPlan_t intPlan,
    const cuestPCMIntPlanParameters_t parameters, 
    cuestWorkspaceDescriptor_t* persistentWorkspaceDescriptor,
    cuestWorkspaceDescriptor_t* temporaryWorkspaceDescriptor,
    const uint64_t *numAngularPointsPerAtom,
    double epsilon,
    const double *zetas,
    const double *atomicRadii,
    const double *effectiveNuclearCharges,
    cuestPCMIntPlan_t* outPlan);

/**
 * @brief Destroy a PCM integral plan and release its resources.
 * @ingroup PCMIntegralPlan
 *
 * Destroys the PCM integral plan and releases the resources it holds.
 * All handles and pointers must be valid (not NULL).
 *
 * @param[in] plan                  PCM integral plan handle. Must not be NULL.
 *
 * @return
 *   - \c CUEST_STATUS_SUCCESS on success;
 *   - \c CUEST_STATUS_NULL_POINTER if the PCM integral plan handle is NULL;
 *   - \c CUEST_STATUS_INVALID_TYPE if the PCM integral plan handle is not the correct type;
 *   - \c CUEST_STATUS_EXCEPTION or \c CUEST_STATUS_UNKNOWN_ERROR otherwise.
 */
CUEST_API
cuestStatus_t cuestPCMIntPlanDestroy(
    cuestPCMIntPlan_t plan);

#ifdef __cplusplus
}
#endif

#endif /* PCM_INTEGRAL_PLAN_API_H */
