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#ifndef PCM_DERIVATIVE_COMPUTE_API_H
#define PCM_DERIVATIVE_COMPUTE_API_H

#include <stddef.h>

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

#ifdef __cplusplus
extern "C" {
#endif

/**
 * @brief Compute the PCM nuclear gradient.
 * @ingroup PCM
 *
 * This routine computes the derivative of the PCM energy with respect to nuclear coordinates.
 *
 * Converged surface charges are computed using a preconditioned conjugate gradient (PCG) solver.
 * Convergence behavior is controlled by the \c cuestPCMDerivativeComputeParameters_t structure that is packaged inside \c parameters.
 * Both maximum iterations and convergence threshold may be tuned based on the specific problem.
 *
 * The required temporary workspace must be allocated using the sizes returned by \c cuestPCMDerivativeComputeWorkspaceQuery.
 * The number of points, npoint, can be queried from the \c cuestPCMIntPlan_t structure using the \c CUEST_PCMINTPLAN_NUM_POINT query,
 * and is the sum of the \c numAngularPointsPerAtom array used to create the plan.
 *
 * \b Kernel and precision selection. This routine can use JIT-compiled kernels and/or reduced-precision
 * "ffloat" compute, selected through the compute parameters:
 *   - \c CUEST_PCMDERIVATIVECOMPUTE_PARAMETERS_JIT_USAGE_MODE (\c cuestJITUsageMode_t): \c CUEST_JIT_USAGE_MODE_ON
 *     uses JIT-compiled kernels, \c CUEST_JIT_USAGE_MODE_OFF uses AOT-compiled kernels. JIT-compiled kernels
 *     are only available in the cuEST CUDA 13 package; the default is \c CUEST_JIT_USAGE_MODE_ON in the
 *     cuEST CUDA 13 package and \c CUEST_JIT_USAGE_MODE_OFF in the cuEST CUDA 12 package. Requesting
 *     \c CUEST_JIT_USAGE_MODE_ON with the cuEST CUDA 12 package returns \c CUEST_STATUS_INVALID_ARGUMENT.
 *   - \c CUEST_PCMDERIVATIVECOMPUTE_PARAMETERS_FFLOAT_USAGE_MODE (\c cuestFfloatUsageMode_t) selects the compute precision:
 *     \c CUEST_FFLOAT_USAGE_MODE_ON requests ffloat compute, \c CUEST_FFLOAT_USAGE_MODE_OFF requests fp64
 *     compute, and \c CUEST_FFLOAT_USAGE_MODE_DEFAULT requests ffloat compute when it is available and
 *     expected to provide a performance advantage on the present GPU architecture.
 *   - JIT-compiled kernels and ffloat compute may be combined. When JIT is enabled, ffloat compute can be used
 *     throughout the operation. When JIT is disabled, ffloat compute can be used only while solving for the
 *     PCM charges; the remainder of the operation always uses fp64 compute.
 *
 * @param[in]  handle                      cuEST handle. Must not be NULL.
 * @param[in]  plan                        PCM integral plan (opaque handle) constructed with \c cuestPCMIntPlanCreate. Must not be NULL.
 * @param[in]  parameters                  PCM derivative parameters (opaque handle) constructed with \c cuestParametersCreate. Must not be NULL.
 * @param[in]  temporaryWorkspace          Temporary workspace buffer for this operation. Must not be NULL.
 * @param[in]  densityMatrix               Total (alpha + beta) AO basis density matrix (size: nao × nao) on the GPU. Must not be NULL.
 * @param[in]  inQ                         Input guess charges (size: npoint) on the GPU; user should initialize this array to zeros if no guess is available. Must not be NULL.
 * @param[out] outQ                        Converged charges (size: npoint) on the GPU. Must not be NULL.
 *                                             Elements of this array are overwritten by the calculation results.
 * @param[out] outPCMResults               PCM results (opaque handle) constructed with \c cuestResultsCreate. Must not be NULL.
 *                                             Elements contained in this handle are overwritten by the calculation results.
 * @param[out] outPCMGradient              Output PCM derivative (size: natoms × 3) on the GPU. Must not be NULL.
 *                                             Elements of this array are overwritten by the calculation results.
 *
 * It is important to note that the return status is \c CUEST_STATUS_SUCCESS even if the PCM charges did not converge within the maximum number of iterations provided by \c parameters.
 * The caller should check the \c converged member of the \c outPCMResults handle to determine whether the PCM charges returned by \c outQ are converged.
 *
 * In the case where \c maxIterations==0 , no PCG updates of the charges are performed.
 * The values provided in \c inQ are used to evaluate the PCM gradient, and are copied to \c outQ on return.
 * In this mode, a residual is still evaluated and reported through \c outPCMResults, but the charges themselves are not modified.
 *
 * Similarly, if the PCG procedure reaches the maximum number of iterations without satisfying the requested
 * convergence threshold, the gradient is still computed using the resulting (partially converged) charges.
 * It is the caller’s responsibility to inspect the convergence information in \c outPCMResults and decide whether the result is acceptable.
 *
 * @return
 *   - \c CUEST_STATUS_SUCCESS on success, including the case where the PCM charges did not converge within the maximum number of iterations provided by the \c parameters;
 *   - \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 opaque handles are not the correct type; including \c parameters;
 *   - \c CUEST_STATUS_INVALID_ARGUMENT if the \c parameters are configured to have convergence threshold less than or equal to zero;
 *   - \c CUEST_STATUS_INVALID_ARGUMENT if a parameter value is invalid, or if JIT-compiled kernels are requested
 *     with the cuEST CUDA 12 package;
 *   - \c CUEST_STATUS_EXCEPTION or \c CUEST_STATUS_UNKNOWN_ERROR otherwise.
 */
CUEST_API
cuestStatus_t cuestPCMDerivativeCompute(
    cuestHandle_t handle,
    const cuestPCMIntPlan_t plan,
    const cuestPCMDerivativeComputeParameters_t parameters,
    cuestWorkspace_t* temporaryWorkspace,
    const double *densityMatrix,
    const double *inQ,
    double *outQ,
    cuestPCMResults_t outPCMResults,
    double *outPCMGradient);

/**
 * @brief Query the temporary workspace required for a PCM gradient computation.
 * @ingroup PCM
 *
 * Calculate the memory required for a PCM gradient computation, including the PCG solve for charges,
 * returning host/device workspace buffer sizes in the output descriptor. The user arrays \c densityMatrix, \c inQ,
 * \c outQ, \c outPCMResults, and \c outPCMGradient may be NULL. All parameters and object handles must be valid.
 *
 * \b Kernel and precision selection. This routine can use JIT-compiled kernels and/or reduced-precision
 * "ffloat" compute, selected through the compute parameters:
 *   - \c CUEST_PCMDERIVATIVECOMPUTE_PARAMETERS_JIT_USAGE_MODE (\c cuestJITUsageMode_t): \c CUEST_JIT_USAGE_MODE_ON
 *     uses JIT-compiled kernels, \c CUEST_JIT_USAGE_MODE_OFF uses AOT-compiled kernels. JIT-compiled kernels
 *     are only available in the cuEST CUDA 13 package; the default is \c CUEST_JIT_USAGE_MODE_ON in the
 *     cuEST CUDA 13 package and \c CUEST_JIT_USAGE_MODE_OFF in the cuEST CUDA 12 package. Requesting
 *     \c CUEST_JIT_USAGE_MODE_ON with the cuEST CUDA 12 package returns \c CUEST_STATUS_INVALID_ARGUMENT.
 *   - \c CUEST_PCMDERIVATIVECOMPUTE_PARAMETERS_FFLOAT_USAGE_MODE (\c cuestFfloatUsageMode_t) selects the compute precision:
 *     \c CUEST_FFLOAT_USAGE_MODE_ON requests ffloat compute, \c CUEST_FFLOAT_USAGE_MODE_OFF requests fp64
 *     compute, and \c CUEST_FFLOAT_USAGE_MODE_DEFAULT requests ffloat compute when it is available and
 *     expected to provide a performance advantage on the present GPU architecture.
 *   - JIT-compiled kernels and ffloat compute may be combined. When JIT is enabled, ffloat compute can be used
 *     throughout the operation. When JIT is disabled, ffloat compute can be used only while solving for the
 *     PCM charges; the remainder of the operation always uses fp64 compute.
 *
 * @param[in]  handle                        cuEST handle. Must not be NULL.
 * @param[in]  plan                          PCM integral plan constructed with \c cuestPCMIntPlanCreate. Must not be NULL.
 * @param[in]  parameters                    PCM derivative parameters constructed with \c cuestParametersCreate. Must not be NULL.
 * @param[out] temporaryWorkspaceDescriptor  Output descriptor for temporary workspace sizes. Must not be NULL.
 * @param      densityMatrix                 Density matrix. May be NULL.
 * @param      inQ                           Input Q vector. May be NULL.
 * @param      outQ                          Output Q vector. May be NULL.
 * @param      outPCMResults                 PCM results constructed with \c cuestResultsCreate. May be NULL.
 * @param      outPCMGradient                Output PCM nuclear gradient. 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 opaque handles are not the correct type; including \c parameters;
 *   - \c CUEST_STATUS_INVALID_ARGUMENT if the \c parameters are configured to have convergence threshold less than or equal to zero;
 *   - \c CUEST_STATUS_INVALID_ARGUMENT if a parameter value is invalid, or if JIT-compiled kernels are requested
 *     with the cuEST CUDA 12 package;
 *   - \c CUEST_STATUS_EXCEPTION or \c CUEST_STATUS_UNKNOWN_ERROR otherwise.
 */
CUEST_API
cuestStatus_t cuestPCMDerivativeComputeWorkspaceQuery(
    cuestHandle_t handle,
    const cuestPCMIntPlan_t plan,
    const cuestPCMDerivativeComputeParameters_t parameters,
    cuestWorkspaceDescriptor_t* temporaryWorkspaceDescriptor,
    const double *densityMatrix,
    const double *inQ,
    double *outQ,
    cuestPCMResults_t outPCMResults,
    double *outPCMGradient);

/**
 * @brief Compute the PCM gradient with respect to the atomic (cavity) radii.
 * @ingroup PCM
 *
 * This routine computes the derivative of the PCM energy with respect to each atomic cavity radius
 * (the quantity needed by radius-rescaling solvent models such as DRACO), holding the electron density fixed.
 *
 * Converged surface charges are computed using a preconditioned conjugate gradient (PCG) solver.
 * Convergence behavior is controlled by the \c cuestPCMRadiiDerivativeComputeParameters_t structure that is packaged inside \c parameters.
 * Both maximum iterations and convergence threshold may be tuned based on the specific problem.
 *
 * The required temporary workspace must be allocated using the sizes returned by \c cuestPCMRadiiDerivativeComputeWorkspaceQuery.
 * The number of points, npoint, can be queried from the \c cuestPCMIntPlan_t structure using the \c CUEST_PCMINTPLAN_NUM_POINT query,
 * and is the sum of the \c numAngularPointsPerAtom array used to create the plan.
 *
 * \b Kernel and precision selection. This routine can use JIT-compiled kernels and/or reduced-precision
 * "ffloat" compute, selected through the compute parameters:
 *   - \c CUEST_PCMRADIIDERIVATIVECOMPUTE_PARAMETERS_JIT_USAGE_MODE (\c cuestJITUsageMode_t): \c CUEST_JIT_USAGE_MODE_ON
 *     uses JIT-compiled kernels, \c CUEST_JIT_USAGE_MODE_OFF uses AOT-compiled kernels. JIT-compiled kernels
 *     are only available in the cuEST CUDA 13 package; the default is \c CUEST_JIT_USAGE_MODE_ON in the
 *     cuEST CUDA 13 package and \c CUEST_JIT_USAGE_MODE_OFF in the cuEST CUDA 12 package. Requesting
 *     \c CUEST_JIT_USAGE_MODE_ON with the cuEST CUDA 12 package returns \c CUEST_STATUS_INVALID_ARGUMENT.
 *   - \c CUEST_PCMRADIIDERIVATIVECOMPUTE_PARAMETERS_FFLOAT_USAGE_MODE (\c cuestFfloatUsageMode_t) selects the compute precision:
 *     \c CUEST_FFLOAT_USAGE_MODE_ON requests ffloat compute, \c CUEST_FFLOAT_USAGE_MODE_OFF requests fp64
 *     compute, and \c CUEST_FFLOAT_USAGE_MODE_DEFAULT requests ffloat compute when it is available and
 *     expected to provide a performance advantage on the present GPU architecture.
 *   - JIT-compiled kernels and ffloat compute may be combined. When JIT is enabled, ffloat compute can be used
 *     throughout the operation. When JIT is disabled, ffloat compute can be used only while solving for the
 *     PCM charges; the remainder of the operation always uses fp64 compute.
 *
 * @param[in]  handle                      cuEST handle. Must not be NULL.
 * @param[in]  plan                        PCM integral plan (opaque handle) constructed with \c cuestPCMIntPlanCreate. Must not be NULL.
 * @param[in]  parameters                  PCM radii derivative parameters (opaque handle) constructed with \c cuestParametersCreate. Must not be NULL.
 * @param[in]  temporaryWorkspace          Temporary workspace buffer for this operation. Must not be NULL.
 * @param[in]  densityMatrix               Total (alpha + beta) AO basis density matrix (size: nao × nao) on the GPU. Must not be NULL.
 * @param[in]  inQ                         Input guess charges (size: npoint) on the GPU; user should initialize this array to zeros if no guess is available. Must not be NULL.
 * @param[out] outQ                        Converged charges (size: npoint) on the GPU. Must not be NULL.
 *                                             Elements of this array are overwritten by the calculation results.
 * @param[out] outPCMResults               PCM results (opaque handle) constructed with \c cuestResultsCreate. Must not be NULL.
 *                                             Elements contained in this handle are overwritten by the calculation results.
 * @param[out] outPCMRadiiGradient         Output PCM radii derivative (size: natoms) on the GPU. Must not be NULL.
 *                                             Elements of this array are overwritten by the calculation results.
 *
 * It is important to note that the return status is \c CUEST_STATUS_SUCCESS even if the PCM charges did not converge within the maximum number of iterations provided by \c parameters.
 * The caller should check the \c converged member of the \c outPCMResults handle to determine whether the PCM charges returned by \c outQ are converged.
 *
 * In the case where \c maxIterations==0 , no PCG updates of the charges are performed.
 * The values provided in \c inQ are used to evaluate the PCM radii gradient, and are copied to \c outQ on return.
 * In this mode, a residual is still evaluated and reported through \c outPCMResults, but the charges themselves are not modified.
 *
 * Similarly, if the PCG procedure reaches the maximum number of iterations without satisfying the requested
 * convergence threshold, the gradient is still computed using the resulting (partially converged) charges.
 * It is the caller’s responsibility to inspect the convergence information in \c outPCMResults and decide whether the result is acceptable.
 *
 * @return
 *   - \c CUEST_STATUS_SUCCESS on success, including the case where the PCM charges did not converge within the maximum number of iterations provided by the \c parameters;
 *   - \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 opaque handles are not the correct type; including \c parameters;
 *   - \c CUEST_STATUS_INVALID_ARGUMENT if the \c parameters are configured to have convergence threshold less than or equal to zero;
 *   - \c CUEST_STATUS_INVALID_ARGUMENT if a parameter value is invalid, or if JIT-compiled kernels are requested
 *     with the cuEST CUDA 12 package;
 *   - \c CUEST_STATUS_EXCEPTION or \c CUEST_STATUS_UNKNOWN_ERROR otherwise.
 */
CUEST_API
cuestStatus_t cuestPCMRadiiDerivativeCompute(
    cuestHandle_t handle,
    const cuestPCMIntPlan_t plan,
    const cuestPCMRadiiDerivativeComputeParameters_t parameters,
    cuestWorkspace_t* temporaryWorkspace,
    const double *densityMatrix,
    const double *inQ,
    double *outQ,
    cuestPCMResults_t outPCMResults,
    double *outPCMRadiiGradient);

/**
 * @brief Query the temporary workspace required for a PCM radii gradient computation.
 * @ingroup PCM
 *
 * Calculate the memory required for a PCM radii gradient computation, including the PCG solve for charges,
 * returning host/device workspace buffer sizes in the output descriptor. The user arrays \c densityMatrix, \c inQ,
 * \c outQ, \c outPCMResults, and \c outPCMRadiiGradient may be NULL. All parameters and object handles must be valid.
 *
 * \b Kernel and precision selection. This routine can use JIT-compiled kernels and/or reduced-precision
 * "ffloat" compute, selected through the compute parameters:
 *   - \c CUEST_PCMRADIIDERIVATIVECOMPUTE_PARAMETERS_JIT_USAGE_MODE (\c cuestJITUsageMode_t): \c CUEST_JIT_USAGE_MODE_ON
 *     uses JIT-compiled kernels, \c CUEST_JIT_USAGE_MODE_OFF uses AOT-compiled kernels. JIT-compiled kernels
 *     are only available in the cuEST CUDA 13 package; the default is \c CUEST_JIT_USAGE_MODE_ON in the
 *     cuEST CUDA 13 package and \c CUEST_JIT_USAGE_MODE_OFF in the cuEST CUDA 12 package. Requesting
 *     \c CUEST_JIT_USAGE_MODE_ON with the cuEST CUDA 12 package returns \c CUEST_STATUS_INVALID_ARGUMENT.
 *   - \c CUEST_PCMRADIIDERIVATIVECOMPUTE_PARAMETERS_FFLOAT_USAGE_MODE (\c cuestFfloatUsageMode_t) selects the compute precision:
 *     \c CUEST_FFLOAT_USAGE_MODE_ON requests ffloat compute, \c CUEST_FFLOAT_USAGE_MODE_OFF requests fp64
 *     compute, and \c CUEST_FFLOAT_USAGE_MODE_DEFAULT requests ffloat compute when it is available and
 *     expected to provide a performance advantage on the present GPU architecture.
 *   - JIT-compiled kernels and ffloat compute may be combined. When JIT is enabled, ffloat compute can be used
 *     throughout the operation. When JIT is disabled, ffloat compute can be used only while solving for the
 *     PCM charges; the remainder of the operation always uses fp64 compute.
 *
 * @param[in]  handle                        cuEST handle. Must not be NULL.
 * @param[in]  plan                          PCM integral plan constructed with \c cuestPCMIntPlanCreate. Must not be NULL.
 * @param[in]  parameters                    PCM radii derivative parameters constructed with \c cuestParametersCreate. Must not be NULL.
 * @param[out] temporaryWorkspaceDescriptor  Output descriptor for temporary workspace sizes. Must not be NULL.
 * @param      densityMatrix                 Density matrix. May be NULL.
 * @param      inQ                           Input Q vector. May be NULL.
 * @param      outQ                          Output Q vector. May be NULL.
 * @param      outPCMResults                 PCM results constructed with \c cuestResultsCreate. May be NULL.
 * @param      outPCMRadiiGradient           Output PCM radii gradient. 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 opaque handles are not the correct type; including \c parameters;
 *   - \c CUEST_STATUS_INVALID_ARGUMENT if the \c parameters are configured to have convergence threshold less than or equal to zero;
 *   - \c CUEST_STATUS_INVALID_ARGUMENT if a parameter value is invalid, or if JIT-compiled kernels are requested
 *     with the cuEST CUDA 12 package;
 *   - \c CUEST_STATUS_EXCEPTION or \c CUEST_STATUS_UNKNOWN_ERROR otherwise.
 */
CUEST_API
cuestStatus_t cuestPCMRadiiDerivativeComputeWorkspaceQuery(
    cuestHandle_t handle,
    const cuestPCMIntPlan_t plan,
    const cuestPCMRadiiDerivativeComputeParameters_t parameters,
    cuestWorkspaceDescriptor_t* temporaryWorkspaceDescriptor,
    const double *densityMatrix,
    const double *inQ,
    double *outQ,
    cuestPCMResults_t outPCMResults,
    double *outPCMRadiiGradient);

#ifdef __cplusplus
}
#endif

#endif /* PCM_DERIVATIVE_COMPUTE_API_H */
