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Expose spin-summed RKS density matrix setting #207

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Expose spin-summed RKS density matrix setting #207

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71 changes: 70 additions & 1 deletion include/gauxc/c/xc_integrator.h
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Original file line number Diff line number Diff line change
Expand Up @@ -36,6 +36,14 @@ typedef struct GauXCIntegrator {
void* ptr; ///< Pointer to the XCIntegrator instance.
} GauXCIntegrator;

/**
* @brief Settings for Kohn-Sham XC integrations.
*/
typedef struct GauXCKSSettings {
double gks_dtol; ///< Density tolerance used by GKS integrations.
bool rks_density_matrix_is_spin_summed; ///< True if an RKS matrix contains the spin-summed density.
} GauXCKSSettings;

/**
* @brief Delete an XCIntegrator instance.
* @param status Status object to capture any errors.
Expand Down Expand Up @@ -109,6 +117,20 @@ extern void gauxc_integrator_eval_exc_rks(
double* exc
);

/**
* @brief Evaluate the exchange-correlation energy for RKS with explicit settings.
*/
extern void gauxc_integrator_eval_exc_rks_with_settings(
GauXCStatus* status,
const GauXCIntegrator integrator,
const int64_t m,
const int64_t n,
const double* density_matrix,
const int64_t ldp,
const GauXCKSSettings* settings,
double* exc
);

/**
* @brief Evaluate the exchange-correlation energy for UKS.
* @param status Status object to capture any errors.
Expand Down Expand Up @@ -189,6 +211,22 @@ extern void gauxc_integrator_eval_exc_vxc_rks(
const int64_t vxc_ld
);

/**
* @brief Evaluate the exchange-correlation energy and potential for RKS with explicit settings.
*/
extern void gauxc_integrator_eval_exc_vxc_rks_with_settings(
GauXCStatus* status,
const GauXCIntegrator integrator,
const int64_t m,
const int64_t n,
const double* density_matrix,
const int64_t ldp,
const GauXCKSSettings* settings,
double* exc,
double* vxc_matrix,
const int64_t vxc_ld
);

/**
* @brief Evaluate the exchange-correlation energy and potential for UKS.
* @param status Status object to capture any errors.
Expand Down Expand Up @@ -323,6 +361,20 @@ extern void gauxc_integrator_eval_exc_grad_rks(
double* exc_grad
);

/**
* @brief Evaluate the exchange-correlation nuclear gradient for RKS with explicit settings.
*/
extern void gauxc_integrator_eval_exc_grad_rks_with_settings(
GauXCStatus* status,
const GauXCIntegrator integrator,
const int64_t m,
const int64_t n,
const double* density_matrix,
const int64_t ldp,
const GauXCKSSettings* settings,
double* exc_grad
);

/**
* @brief Evaluate the exchange-correlation energy gradient for UKS.
* @param status Status object to capture any errors.
Expand Down Expand Up @@ -421,6 +473,23 @@ extern void gauxc_integrator_eval_fxc_contraction_rks(
const int64_t ldfxc
);

/**
* @brief Evaluate the FXC contraction for RKS with explicit settings.
*/
extern void gauxc_integrator_eval_fxc_contraction_rks_with_settings(
GauXCStatus* status,
const GauXCIntegrator integrator,
const int64_t m,
const int64_t n,
const double* density_matrix,
const int64_t ldp,
const double* t_density_matrix,
const int64_t ltdp,
const GauXCKSSettings* settings,
double* fxc,
const int64_t ldfxc
);

/**
* @brief Evaluate the FXC contraction for UKS.
* @param status Status object to capture any errors.
Expand Down Expand Up @@ -462,4 +531,4 @@ extern void gauxc_integrator_eval_fxc_contraction_uks(
#ifdef __cplusplus
} // namespace GauXC::C
} // extern "C"
#endif
#endif
3 changes: 3 additions & 0 deletions include/gauxc/xc_integrator_settings.hpp
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Original file line number Diff line number Diff line change
Expand Up @@ -23,6 +23,9 @@ struct IntegratorSettingsSNLinK : public IntegratorSettingsEXX {
struct IntegratorSettingsXC { virtual ~IntegratorSettingsXC() noexcept = default; };
struct IntegratorSettingsKS : public IntegratorSettingsXC {
double gks_dtol = 1e-12;
// RKS density matrices are interpreted as one-spin densities by default.
// Set this when the caller provides the spin-summed closed-shell density.
bool rks_density_matrix_is_spin_summed = false;
};

struct OneDFTSettings : public IntegratorSettingsXC {
Expand Down
192 changes: 192 additions & 0 deletions src/c-api/c_xc_integrator.cxx
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Original file line number Diff line number Diff line change
Expand Up @@ -69,6 +69,31 @@ get_replicated_integrator( const char* integrator_kernel_name,


namespace GauXC::C {

namespace {

IntegratorSettingsKS convert_ks_settings( const GauXCKSSettings* c_settings ) {
IntegratorSettingsKS settings;
if( c_settings != nullptr ) {
settings.gks_dtol = c_settings->gks_dtol;
settings.rks_density_matrix_is_spin_summed =
c_settings->rks_density_matrix_is_spin_summed;
}
return settings;
}

IntegratorSettingsEXC_GRAD convert_exc_grad_settings( const GauXCKSSettings* c_settings ) {
IntegratorSettingsEXC_GRAD settings;
if( c_settings != nullptr ) {
settings.gks_dtol = c_settings->gks_dtol;
settings.rks_density_matrix_is_spin_summed =
c_settings->rks_density_matrix_is_spin_summed;
}
return settings;
}

} // namespace

extern "C" {

void gauxc_integrator_delete(
Expand Down Expand Up @@ -211,6 +236,44 @@ void gauxc_integrator_eval_exc_rks(
}
}

void gauxc_integrator_eval_exc_rks_with_settings(
GauXCStatus* status,
const GauXCIntegrator integrator,
int64_t m,
int64_t n,
const double* density_matrix,
int64_t ldp,
const GauXCKSSettings* settings,
double* exc
) {
detail::gauxc_status_init(status);
if (integrator.ptr == nullptr || integrator.hdr.type != GauXC_Type_Integrator) {
detail::gauxc_status_handle(status, 1, "Invalid Integrator handle");
return;
}
if (density_matrix == nullptr) {
detail::gauxc_status_handle(status, 1, "Density matrix pointer cannot be null");
return;
}
if (settings == nullptr) {
detail::gauxc_status_handle(status, 1, "KS settings pointer cannot be null");
return;
}
if (exc == nullptr) {
detail::gauxc_status_handle(status, 1, "Exc output pointer cannot be null");
return;
}
try {
detail::get_xc_integrator_ptr(integrator)->eval_exc(
m, n,
density_matrix, ldp,
exc,
convert_ks_settings(settings) );
} catch (std::exception& e) {
detail::gauxc_status_handle(status, 1, e.what());
}
}

void gauxc_integrator_eval_exc_uks(
GauXCStatus* status,
const GauXCIntegrator integrator,
Expand Down Expand Up @@ -345,6 +408,51 @@ void gauxc_integrator_eval_exc_vxc_rks(
}
}

void gauxc_integrator_eval_exc_vxc_rks_with_settings(
GauXCStatus* status,
const GauXCIntegrator integrator,
int64_t m,
int64_t n,
const double* density_matrix,
int64_t ldp,
const GauXCKSSettings* settings,
double* exc,
double* vxc_matrix,
int64_t vxc_ld
) {
detail::gauxc_status_init(status);
if (integrator.ptr == nullptr || integrator.hdr.type != GauXC_Type_Integrator) {
detail::gauxc_status_handle(status, 1, "Invalid Integrator handle");
return;
}
if (density_matrix == nullptr) {
detail::gauxc_status_handle(status, 1, "Density matrix pointer cannot be null");
return;
}
if (settings == nullptr) {
detail::gauxc_status_handle(status, 1, "KS settings pointer cannot be null");
return;
}
if (exc == nullptr) {
detail::gauxc_status_handle(status, 1, "Exc output pointer cannot be null");
return;
}
if (vxc_matrix == nullptr) {
detail::gauxc_status_handle(status, 1, "VXC matrix pointer cannot be null");
return;
}
try {
detail::get_xc_integrator_ptr(integrator)->eval_exc_vxc(
m, n,
density_matrix, ldp,
vxc_matrix, vxc_ld,
exc,
convert_ks_settings(settings) );
} catch (std::exception& e) {
detail::gauxc_status_handle(status, 1, e.what());
}
}

void gauxc_integrator_eval_exc_vxc_uks(
GauXCStatus* status,
const GauXCIntegrator integrator,
Expand Down Expand Up @@ -576,6 +684,44 @@ void gauxc_integrator_eval_exc_grad_rks(
}
}

void gauxc_integrator_eval_exc_grad_rks_with_settings(
GauXCStatus* status,
const GauXCIntegrator integrator,
int64_t m,
int64_t n,
const double* density_matrix,
int64_t ldp,
const GauXCKSSettings* settings,
double* exc_grad
) {
detail::gauxc_status_init(status);
if (integrator.ptr == nullptr || integrator.hdr.type != GauXC_Type_Integrator) {
detail::gauxc_status_handle(status, 1, "Invalid Integrator handle");
return;
}
if (density_matrix == nullptr) {
detail::gauxc_status_handle(status, 1, "Density matrix pointer cannot be null");
return;
}
if (settings == nullptr) {
detail::gauxc_status_handle(status, 1, "KS settings pointer cannot be null");
return;
}
if (exc_grad == nullptr) {
detail::gauxc_status_handle(status, 1, "Exc gradient output pointer cannot be null");
return;
}
try {
detail::get_xc_integrator_ptr(integrator)->eval_exc_grad(
m, n,
density_matrix, ldp,
exc_grad,
convert_exc_grad_settings(settings) );
} catch (std::exception& e) {
detail::gauxc_status_handle(status, 1, e.what());
}
}

void gauxc_integrator_eval_exc_grad_uks(
GauXCStatus* status,
const GauXCIntegrator integrator,
Expand Down Expand Up @@ -738,6 +884,52 @@ void gauxc_integrator_eval_fxc_contraction_rks(
}
}

void gauxc_integrator_eval_fxc_contraction_rks_with_settings(
GauXCStatus* status,
const GauXCIntegrator integrator,
int64_t m,
int64_t n,
const double* density_matrix,
int64_t ldp,
const double* t_density_matrix,
int64_t ldtp,
const GauXCKSSettings* settings,
double* fxc,
int64_t ldfxc
) {
detail::gauxc_status_init(status);
if (integrator.ptr == nullptr || integrator.hdr.type != GauXC_Type_Integrator) {
detail::gauxc_status_handle(status, 1, "Invalid Integrator handle");
return;
}
if (density_matrix == nullptr) {
detail::gauxc_status_handle(status, 1, "Density matrix pointer cannot be null");
return;
}
if (t_density_matrix == nullptr) {
detail::gauxc_status_handle(status, 1, "Density matrix pointer cannot be null");
return;
}
if (settings == nullptr) {
detail::gauxc_status_handle(status, 1, "KS settings pointer cannot be null");
return;
}
if (fxc == nullptr) {
detail::gauxc_status_handle(status, 1, "FXC output pointer cannot be null");
return;
}
try {
detail::get_xc_integrator_ptr(integrator)->eval_fxc_contraction(
m, n,
density_matrix, ldp,
t_density_matrix, ldtp,
fxc, ldfxc,
convert_ks_settings(settings) );
} catch (std::exception& e) {
detail::gauxc_status_handle(status, 1, e.what());
}
}

void gauxc_integrator_eval_fxc_contraction_uks(
GauXCStatus* status,
const GauXCIntegrator integrator,
Expand Down
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