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14 changes: 7 additions & 7 deletions include/gauxc/load_balancer.hpp
Original file line number Diff line number Diff line change
Expand Up @@ -26,7 +26,7 @@ namespace detail {
/// State tracker for LoadBalancer instances
struct LoadBalancerState {
bool modified_weights_are_stored = false;
///< Whether the load balancer currently sotred partitioned weights
///< Whether the load balancer currently stores partitioned weights
};


Expand Down Expand Up @@ -136,15 +136,15 @@ class LoadBalancerFactory {
* - "REPLICATED": Read as "REPLICATED-PETITE"
* - "REPLICATED-PETITE": Replicate the load balancer function, only keep
* non negligible basis functions
* - "REPLICATE-FILLIN": Same as "REPLICATED-PETITE" except if two
* non-adjacent bfns are kept, the gaps are filled in.
* This gurantees contiguous memory access but leads
* to significantly more work. Not advised for general
* usage
* - "REPLICATED-FILLIN": Same as "REPLICATED-PETITE" except if two
* non-adjacent bfns are kept, the gaps are filled in.
* This gurantees contiguous memory access but leads
* to significantly more work. Not advised for general
* usage
*
* Currently accepted values for Device execution space:
* - "DEFAULT": Read as "REPLICATED"
* - "REPLICATAED": Same as Host::REPLICATED-PETITE
* - "REPLICATED": Same as Host::REPLICATED-PETITE
*/
LoadBalancerFactory( ExecutionSpace ex, std::string kernel_name );

Expand Down
2 changes: 1 addition & 1 deletion src/molgrid_defaults.cxx
Original file line number Diff line number Diff line change
Expand Up @@ -119,7 +119,7 @@ std::tuple<RadialSize,AngularSize>
}

default:
GAUXC_GENERIC_EXCEPTION("Not A Resognized Standard Grid");
GAUXC_GENERIC_EXCEPTION("Not A Recognized Standard Grid");
abort();
}

Expand Down
28 changes: 14 additions & 14 deletions src/xc_integrator/local_work_driver/device/scheme1_base.cxx
Original file line number Diff line number Diff line change
Expand Up @@ -303,34 +303,34 @@ void AoSScheme1Base::eval_zmat_mgga_vxc_rks( XCDeviceData* _data, bool do_lapl){

void AoSScheme1Base::eval_zmat_lda_vxc_uks( XCDeviceData* ){

GAUXC_GENERIC_EXCEPTION("UKS NOT YET IMPLEMENTED FOR DEVICE");
GAUXC_GENERIC_EXCEPTION("UKS Not Yet Implemented For Device");

}

void AoSScheme1Base::eval_zmat_gga_vxc_uks( XCDeviceData* ){

GAUXC_GENERIC_EXCEPTION("UKS NOT YET IMPLEMENTED FOR DEVICE");
GAUXC_GENERIC_EXCEPTION("UKS Not Yet Implemented For Device");

}

void AoSScheme1Base::eval_zmat_mgga_vxc_uks( XCDeviceData*, bool /*do_lapl*/){
GAUXC_GENERIC_EXCEPTION("UKS MGGA NOT YET IMPLEMENTED FOR DEVICE");
GAUXC_GENERIC_EXCEPTION("UKS MGGA Not Yet Implemented For Device");
}

void AoSScheme1Base::eval_zmat_lda_vxc_gks( XCDeviceData* ){

GAUXC_GENERIC_EXCEPTION("GKS NOT YET IMPLEMENTED FOR DEVICE");
GAUXC_GENERIC_EXCEPTION("GKS Not Yet Implemented For Device");

}

void AoSScheme1Base::eval_zmat_gga_vxc_gks( XCDeviceData* ){

GAUXC_GENERIC_EXCEPTION("GKS NOT YET IMPLEMENTED FOR DEVICE");
GAUXC_GENERIC_EXCEPTION("GKS Not Yet Implemented For Device");

}

void AoSScheme1Base::eval_zmat_mgga_vxc_gks( XCDeviceData*, bool /*do_lapl*/){
GAUXC_GENERIC_EXCEPTION("GKS MGGA NOT YET IMPLEMENTED FOR DEVICE");
GAUXC_GENERIC_EXCEPTION("GKS MGGA Not Yet Implemented For Device");
}

void AoSScheme1Base::eval_mmat_mgga_vxc_rks( XCDeviceData* _data, bool do_lapl){
Expand All @@ -356,10 +356,10 @@ void AoSScheme1Base::eval_mmat_mgga_vxc_rks( XCDeviceData* _data, bool do_lapl){
data->device_backend_->check_error("mmat_mgga" __FILE__ ": " + std::to_string(__LINE__));
}
void AoSScheme1Base::eval_mmat_mgga_vxc_uks( XCDeviceData*, bool /*do_lapl*/){
GAUXC_GENERIC_EXCEPTION("UKS MGGA NOT YET IMPLEMENTED FOR DEVICE");
GAUXC_GENERIC_EXCEPTION("UKS MGGA Not Yet Implemented For Device");
}
void AoSScheme1Base::eval_mmat_mgga_vxc_gks( XCDeviceData*, bool /*do_lapl*/){
GAUXC_GENERIC_EXCEPTION("GKS MGGA NOT YET IMPLEMENTED FOR DEVICE");
GAUXC_GENERIC_EXCEPTION("GKS MGGA Not Yet Implemented For Device");
}

void AoSScheme1Base::eval_collocation( XCDeviceData* _data ) {
Expand Down Expand Up @@ -622,35 +622,35 @@ void AoSScheme1Base::eval_uvvar_mgga_rks( XCDeviceData* _data, bool do_lapl ){

void AoSScheme1Base::eval_uvvar_lda_uks( XCDeviceData* ){

GAUXC_GENERIC_EXCEPTION("UKS NOT YET IMPLEMENTED FOR DEVICE");
GAUXC_GENERIC_EXCEPTION("UKS Not Yet Implemented For Device");

}

void AoSScheme1Base::eval_uvvar_gga_uks( XCDeviceData* ){

GAUXC_GENERIC_EXCEPTION("UKS NOT YET IMPLEMENTED FOR DEVICE");
GAUXC_GENERIC_EXCEPTION("UKS Not Yet Implemented For Device");

}

void AoSScheme1Base::eval_uvvar_mgga_uks( XCDeviceData*, bool /*do_lapl*/ ){
GAUXC_GENERIC_EXCEPTION("UKS MGGA NOT YET IMPLEMENTED FOR DEVICE");
GAUXC_GENERIC_EXCEPTION("UKS MGGA Not Yet Implemented For Device");
}


void AoSScheme1Base::eval_uvvar_lda_gks( XCDeviceData* ){

GAUXC_GENERIC_EXCEPTION("GKS NOT YET IMPLEMENTED FOR DEVICE");
GAUXC_GENERIC_EXCEPTION("GKS Not Yet Implemented For Device");

}

void AoSScheme1Base::eval_uvvar_gga_gks( XCDeviceData* ){

GAUXC_GENERIC_EXCEPTION("GKS NOT YET IMPLEMENTED FOR DEVICE");
GAUXC_GENERIC_EXCEPTION("GKS Not Yet Implemented For Device");

}

void AoSScheme1Base::eval_uvvar_mgga_gks( XCDeviceData*, bool /*do_lapl*/ ){
GAUXC_GENERIC_EXCEPTION("GKS MGGA NOT YET IMPLEMENTED FOR DEVICE");
GAUXC_GENERIC_EXCEPTION("GKS MGGA Not Yet Implemented For Device");
}

void AoSScheme1Base::eval_kern_exc_vxc_lda( const functional_type& func,
Expand Down
2 changes: 1 addition & 1 deletion src/xc_integrator/local_work_driver/factory.cxx
Original file line number Diff line number Diff line change
Expand Up @@ -68,7 +68,7 @@ LocalWorkDriverFactory::ptr_return_t


default:
GAUXC_GENERIC_EXCEPTION("Execution Space Not Regognized");
GAUXC_GENERIC_EXCEPTION("Execution Space Not Recognized");

}

Expand Down
Original file line number Diff line number Diff line change
Expand Up @@ -628,7 +628,7 @@ void ReferenceLocalHostWorkDriver::eval_zmat_lda_vxc_gks( size_t npts, size_t nb
const double* dbasis_z_eval, const double* dden_x_eval,
const double* dden_y_eval, const double* dden_z_eval, double* Z, size_t ldz ) {

if( ldz != nbf ) GAUXC_GENERIC_EXCEPTION(std::string("INVALID DIMS"));
if( ldz != nbf ) GAUXC_GENERIC_EXCEPTION(std::string("Invalid Dims"));
blas::lacpy( 'A', nbf, npts, basis_eval, nbf, Z, nbf );

for( int32_t i = 0; i < (int32_t)npts; ++i ) {
Expand Down Expand Up @@ -664,8 +664,8 @@ void ReferenceLocalHostWorkDriver::eval_zmat_lda_vxc_gks( size_t npts, size_t nb
size_t ldzs, double* Zz, size_t ldzz ) {


if( ldzs != nbf ) GAUXC_GENERIC_EXCEPTION(std::string("INVALID DIMS"));
if( ldzz != nbf ) GAUXC_GENERIC_EXCEPTION(std::string("INVALID DIMS"));
if( ldzs != nbf ) GAUXC_GENERIC_EXCEPTION(std::string("Invalid Dims"));
if( ldzz != nbf ) GAUXC_GENERIC_EXCEPTION(std::string("Invalid Dims"));
blas::lacpy( 'A', nbf, npts, basis_eval, nbf, Zs, ldzs);
blas::lacpy( 'A', nbf, npts, basis_eval, nbf, Zz, ldzz);

Expand Down Expand Up @@ -721,7 +721,7 @@ void ReferenceLocalHostWorkDriver::eval_zmat_lda_vxc_gks( size_t npts, size_t nb
const double* dden_x_eval,
const double* dden_y_eval, const double* dden_z_eval, double* Z, size_t ldz ) {

if( ldz != nbf ) GAUXC_GENERIC_EXCEPTION(std::string("INVALID DIMS"));
if( ldz != nbf ) GAUXC_GENERIC_EXCEPTION(std::string("Invalid Dims"));
blas::lacpy( 'A', nbf, npts, basis_eval, nbf, Z, nbf );

for( int32_t i = 0; i < (int32_t)npts; ++i ) {
Expand Down Expand Up @@ -765,8 +765,8 @@ void ReferenceLocalHostWorkDriver::eval_zmat_mgga_vxc_uks( size_t npts, size_t n
size_t ldzs, double* Zz, size_t ldzz ) {


if( ldzs != nbf ) GAUXC_GENERIC_EXCEPTION(std::string("INVALID DIMS"));
if( ldzz != nbf ) GAUXC_GENERIC_EXCEPTION(std::string("INVALID DIMS"));
if( ldzs != nbf ) GAUXC_GENERIC_EXCEPTION(std::string("Invalid Dims"));
if( ldzz != nbf ) GAUXC_GENERIC_EXCEPTION(std::string("Invalid Dims"));
blas::lacpy( 'A', nbf, npts, basis_eval, nbf, Zs, ldzs);
blas::lacpy( 'A', nbf, npts, basis_eval, nbf, Zz, ldzz);

Expand Down Expand Up @@ -828,7 +828,7 @@ void ReferenceLocalHostWorkDriver::eval_zmat_mgga_vxc_uks( size_t npts, size_t n
const double* dbasis_z_eval,
double* mmat_x, double* mmat_y, double* mmat_z, size_t ldm ) {

if( ldm != nbf ) GAUXC_GENERIC_EXCEPTION(std::string("INVALID DIMS"));
if( ldm != nbf ) GAUXC_GENERIC_EXCEPTION(std::string("Invalid Dims"));

blas::lacpy( 'A', nbf, npts, dbasis_x_eval, nbf, mmat_x, ldm);
blas::lacpy( 'A', nbf, npts, dbasis_y_eval, nbf, mmat_y, ldm);
Expand Down Expand Up @@ -866,8 +866,8 @@ void ReferenceLocalHostWorkDriver::eval_mmat_mgga_vxc_uks(size_t npts, size_t nb
double* mmat_xs, double* mmat_ys, double* mmat_zs, size_t ldms,
double* mmat_xz, double* mmat_yz, double* mmat_zz, size_t ldmz) {

if( ldms != nbf ) GAUXC_GENERIC_EXCEPTION(std::string("INVALID DIMS"));
if( ldmz != nbf ) GAUXC_GENERIC_EXCEPTION(std::string("INVALID DIMS"));
if( ldms != nbf ) GAUXC_GENERIC_EXCEPTION(std::string("Invalid Dims"));
if( ldmz != nbf ) GAUXC_GENERIC_EXCEPTION(std::string("Invalid Dims"));

blas::lacpy( 'A', nbf, npts, dbasis_x_eval, nbf, mmat_xs, ldms);
blas::lacpy( 'A', nbf, npts, dbasis_y_eval, nbf, mmat_ys, ldms);
Expand Down Expand Up @@ -933,10 +933,10 @@ void ReferenceLocalHostWorkDriver::eval_zmat_gga_vxc_gks( size_t npts, size_t nb
auto *HY = HZ + npts;
auto *HX = HY + npts;

if( ldzs != nbf ) GAUXC_GENERIC_EXCEPTION(std::string("INVALID DIMS"));
if( ldzz != nbf ) GAUXC_GENERIC_EXCEPTION(std::string("INVALID DIMS"));
if( ldzx != nbf ) GAUXC_GENERIC_EXCEPTION(std::string("INVALID DIMS"));
if( ldzy != nbf ) GAUXC_GENERIC_EXCEPTION(std::string("INVALID DIMS"));
if( ldzs != nbf ) GAUXC_GENERIC_EXCEPTION(std::string("Invalid Dims"));
if( ldzz != nbf ) GAUXC_GENERIC_EXCEPTION(std::string("Invalid Dims"));
if( ldzx != nbf ) GAUXC_GENERIC_EXCEPTION(std::string("Invalid Dims"));
if( ldzy != nbf ) GAUXC_GENERIC_EXCEPTION(std::string("Invalid Dims"));

blas::lacpy( 'A', nbf, npts, basis_eval, nbf, Zs, ldzs);
blas::lacpy( 'A', nbf, npts, basis_eval, nbf, Zz, ldzz);
Expand Down
Original file line number Diff line number Diff line change
Expand Up @@ -99,7 +99,7 @@ void IncoreReplicatedXCDeviceIntegrator<ValueType>::
// Check that Partition Weights have been calculated
auto& lb_state = this->load_balancer_->state();
if( not lb_state.modified_weights_are_stored ) {
GAUXC_GENERIC_EXCEPTION("Weights Have Not Beed Modified");
GAUXC_GENERIC_EXCEPTION("Weights Have Not Been Modified");
}

// Do XC integration in task batches
Expand Down
Original file line number Diff line number Diff line change
Expand Up @@ -117,7 +117,7 @@ void IncoreReplicatedXCDeviceIntegrator<ValueType>::
value_type* VXCz, int64_t ldvxcz,
value_type* EXC, const IntegratorSettingsXC& settings ) {
GauXC::util::unused(m,n,Ps,ldps,Pz,ldpz,VXCs,ldvxcs,VXCz,ldvxcz,EXC,settings);
GAUXC_GENERIC_EXCEPTION("UKS NOT YET IMPLEMENTED FOR DEVICE");
GAUXC_GENERIC_EXCEPTION("UKS Not Yet Implemented For Device");
}

template <typename ValueType>
Expand All @@ -136,7 +136,7 @@ void IncoreReplicatedXCDeviceIntegrator<ValueType>::
value_type* VXCx, int64_t ldvxcx,
value_type* EXC, const IntegratorSettingsXC& settings ) {
GauXC::util::unused(m,n,Ps,ldps,Pz,ldpz,Py,ldpy,Px,ldpx,VXCs,ldvxcs,VXCz,ldvxcz,VXCy,ldvxcy,VXCx,ldvxcx,EXC,settings);
GAUXC_GENERIC_EXCEPTION("GKS NOT YET IMPLEMENTED FOR DEVICE");
GAUXC_GENERIC_EXCEPTION("GKS Not Yet Implemented For Device");
}


Expand Down Expand Up @@ -170,7 +170,7 @@ void IncoreReplicatedXCDeviceIntegrator<ValueType>::
// Check that Partition Weights have been calculated
auto& lb_state = this->load_balancer_->state();
if( not lb_state.modified_weights_are_stored ) {
GAUXC_GENERIC_EXCEPTION("Weights Have Not Beed Modified");
GAUXC_GENERIC_EXCEPTION("Weights Have Not Been Modified");
}

#if 0
Expand Down Expand Up @@ -305,7 +305,7 @@ void IncoreReplicatedXCDeviceIntegrator<ValueType>::
host_task_iterator task_begin, host_task_iterator task_end,
XCDeviceData& device_data ) {
GauXC::util::unused(basis,Ps,ldps,Pz,ldpz,task_begin,task_end,device_data);
GAUXC_GENERIC_EXCEPTION("UKS NOT YET IMPLEMENTED FOR DEVICE");
GAUXC_GENERIC_EXCEPTION("UKS Not Yet Implemented For Device");
}

template <typename ValueType>
Expand All @@ -318,7 +318,7 @@ void IncoreReplicatedXCDeviceIntegrator<ValueType>::
XCDeviceData& device_data ) {

GauXC::util::unused(basis,Ps,ldps,Pz,ldpz,VXCs,ldvxcs,VXCz,ldvxcz,EXC,N_EL,task_begin,task_end,device_data);
GAUXC_GENERIC_EXCEPTION("UKS NOT YET IMPLEMENTED FOR DEVICE");
GAUXC_GENERIC_EXCEPTION("UKS Not Yet Implemented For Device");
}

template <typename ValueType>
Expand All @@ -330,7 +330,7 @@ void IncoreReplicatedXCDeviceIntegrator<ValueType>::
host_task_iterator task_begin, host_task_iterator task_end,
XCDeviceData& device_data ) {
GauXC::util::unused(basis,Ps,ldps,Pz,ldpz,Py,ldpy,Px,ldpx,task_begin,task_end,device_data);
GAUXC_GENERIC_EXCEPTION("GKS NOT YET IMPLEMENTED FOR DEVICE");
GAUXC_GENERIC_EXCEPTION("GKS Not Yet Implemented For Device");
}

template <typename ValueType>
Expand All @@ -347,7 +347,7 @@ void IncoreReplicatedXCDeviceIntegrator<ValueType>::
XCDeviceData& device_data ) {

GauXC::util::unused(basis,Ps,ldps,Pz,ldpz,Py,ldpy,Px,ldpx,VXCs,ldvxcs,VXCz,ldvxcz,VXCy,ldvxcy,VXCx,ldvxcx,EXC,N_EL,task_begin,task_end,device_data);
GAUXC_GENERIC_EXCEPTION("GKS NOT YET IMPLEMENTED FOR DEVICE");
GAUXC_GENERIC_EXCEPTION("GKS Not Yet Implemented For Device");
}


Expand Down
Original file line number Diff line number Diff line change
Expand Up @@ -142,7 +142,7 @@ void IncoreReplicatedXCDeviceIntegrator<ValueType>::
// Check that Partition Weights have been calculated
auto& lb_state = this->load_balancer_->state();
if( not lb_state.modified_weights_are_stored ) {
GAUXC_GENERIC_EXCEPTION("Weights Have Not Beed Modified");
GAUXC_GENERIC_EXCEPTION("Weights Have Not Been Modified");
}

// Reset the coulomb screening data
Expand Down Expand Up @@ -254,7 +254,7 @@ void IncoreReplicatedXCDeviceIntegrator<ValueType>::
// Check that Partition Weights have been calculated
auto& lb_state = this->load_balancer_->state();
if( not lb_state.modified_weights_are_stored ) {
GAUXC_GENERIC_EXCEPTION("Weights Have Not Beed Modified");
GAUXC_GENERIC_EXCEPTION("Weights Have Not Been Modified");
}

task_end = std::stable_partition( task_begin, task_end,
Expand Down
Original file line number Diff line number Diff line change
Expand Up @@ -72,10 +72,6 @@ void IncoreReplicatedXCDeviceIntegrator<ValueType>::
int64_t ldp, value_type* N_EL,
host_task_iterator task_begin, host_task_iterator task_end,
XCDeviceData& device_data ) {
#if 0
GAUXC_GENERIC_EXCEPTION("NYI");
#else


auto* lwd = dynamic_cast<LocalDeviceWorkDriver*>(this->local_work_driver_.get() );

Expand All @@ -99,7 +95,7 @@ void IncoreReplicatedXCDeviceIntegrator<ValueType>::
// Check that Partition Weights have been calculated
auto& lb_state = this->load_balancer_->state();
if( not lb_state.modified_weights_are_stored ) {
GAUXC_GENERIC_EXCEPTION("Weights Have Not Beed Modified");
GAUXC_GENERIC_EXCEPTION("Weights Have Not Been Modified");
}

// Do XC integration in task batches
Expand Down Expand Up @@ -143,7 +139,6 @@ void IncoreReplicatedXCDeviceIntegrator<ValueType>::
this->timer_.time_op("XCIntegrator.DeviceToHostCopy",[&](){
device_data.retrieve_den_integrands( N_EL );
});
#endif
}

}
Expand Down
Original file line number Diff line number Diff line change
Expand Up @@ -49,7 +49,7 @@ typename ReplicatedXCDeviceIntegratorFactory<ValueType>::ptr_return_t
);

else
GAUXC_GENERIC_EXCEPTION("INTEGRATOR KERNEL " + integrator_kernel + " NOT RECOGNIZED");
GAUXC_GENERIC_EXCEPTION("Integrator Kernel " + integrator_kernel + " Not Recognized");


}
Expand Down
Original file line number Diff line number Diff line change
Expand Up @@ -88,7 +88,7 @@ void ReferenceReplicatedXCHostIntegrator<ValueType>::
// Check that Partition Weights have been calculated
auto& lb_state = this->load_balancer_->state();
if( not lb_state.modified_weights_are_stored ) {
GAUXC_GENERIC_EXCEPTION("Weights Have Not Beed Modified");
GAUXC_GENERIC_EXCEPTION("Weights Have Not Been Modified");
}

// Zero out integrands
Expand Down
Original file line number Diff line number Diff line change
Expand Up @@ -117,7 +117,7 @@ void ReferenceReplicatedXCHostIntegrator<ValueType>::
const bool is_uks = (Pz != nullptr) and (VXCz != nullptr) and (VXCy == nullptr) and (VXCx == nullptr);
const bool is_rks = not is_uks and not is_gks;
if (not is_rks and not is_uks and not is_gks) {
GAUXC_GENERIC_EXCEPTION("MUST BE EITHER RKS, UKS, or GKS!");
GAUXC_GENERIC_EXCEPTION("Must Be Either RKS, UKS, or GKS!");
}


Expand All @@ -139,7 +139,7 @@ void ReferenceReplicatedXCHostIntegrator<ValueType>::
const bool needs_laplacian = func.needs_laplacian();

if (func.is_mgga() and is_gks) {
GAUXC_GENERIC_EXCEPTION("GKS NOT YET IMPLEMENTED WITH mGGA FUNCTIONALS!");
GAUXC_GENERIC_EXCEPTION("GKS Not Yet Implemented With MGGA Functionals!");
}

// Get basis map
Expand All @@ -159,7 +159,7 @@ void ReferenceReplicatedXCHostIntegrator<ValueType>::
// Check that Partition Weights have been calculated
auto& lb_state = this->load_balancer_->state();
if( not lb_state.modified_weights_are_stored ) {
GAUXC_GENERIC_EXCEPTION("Weights Have Not Beed Modified");
GAUXC_GENERIC_EXCEPTION("Weights Have Not Been Modified");
}

// Zero out integrands
Expand Down
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