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Changed IntegratorSettingsEXCVXC -> IntegratorSettingsXC
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@elambros
elambros committed Nov 17, 2023
1 parent b40a998 commit fd1ab77
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Showing 10 changed files with 37 additions and 37 deletions.
6 changes: 3 additions & 3 deletions include/gauxc/xc_integrator.hpp
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Original file line number Diff line number Diff line change
Expand Up @@ -55,11 +55,11 @@ class XCIntegrator {

value_type integrate_den( const MatrixType& );
exc_vxc_type_rks eval_exc_vxc ( const MatrixType&,
const IntegratorSettingsEXCVXC& = IntegratorSettingsEXCVXC{} );
const IntegratorSettingsXC& = IntegratorSettingsXC{} );
exc_vxc_type_uks eval_exc_vxc ( const MatrixType&, const MatrixType&,
const IntegratorSettingsEXCVXC& = IntegratorSettingsEXCVXC{} );
const IntegratorSettingsXC& = IntegratorSettingsXC{} );
exc_vxc_type_gks eval_exc_vxc ( const MatrixType&, const MatrixType&, const MatrixType&, const MatrixType&,
const IntegratorSettingsEXCVXC& = IntegratorSettingsEXCVXC{});
const IntegratorSettingsXC& = IntegratorSettingsXC{});
exc_grad_type eval_exc_grad( const MatrixType& );
exx_type eval_exx ( const MatrixType&,
const IntegratorSettingsEXX& = IntegratorSettingsEXX{} );
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6 changes: 3 additions & 3 deletions include/gauxc/xc_integrator/impl.hpp
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Original file line number Diff line number Diff line change
Expand Up @@ -33,22 +33,22 @@ typename XCIntegrator<MatrixType>::value_type

template <typename MatrixType>
typename XCIntegrator<MatrixType>::exc_vxc_type_rks
XCIntegrator<MatrixType>::eval_exc_vxc( const MatrixType& P, const IntegratorSettingsEXCVXC& ks_settings ) {
XCIntegrator<MatrixType>::eval_exc_vxc( const MatrixType& P, const IntegratorSettingsXC& ks_settings ) {
if( not pimpl_ ) GAUXC_PIMPL_NOT_INITIALIZED();
return pimpl_->eval_exc_vxc(P, ks_settings);
};

template <typename MatrixType>
typename XCIntegrator<MatrixType>::exc_vxc_type_uks
XCIntegrator<MatrixType>::eval_exc_vxc( const MatrixType& Pscalar, const MatrixType& Pz, const IntegratorSettingsEXCVXC& ks_settings ) {
XCIntegrator<MatrixType>::eval_exc_vxc( const MatrixType& Pscalar, const MatrixType& Pz, const IntegratorSettingsXC& ks_settings ) {
if( not pimpl_ ) GAUXC_PIMPL_NOT_INITIALIZED();
return pimpl_->eval_exc_vxc(Pscalar, Pz, ks_settings);
};

template <typename MatrixType>
typename XCIntegrator<MatrixType>::exc_vxc_type_gks
XCIntegrator<MatrixType>::eval_exc_vxc( const MatrixType& Pscalar, const MatrixType& Pz, const MatrixType& Px, const MatrixType& Py,
const IntegratorSettingsEXCVXC& ks_settings ) {
const IntegratorSettingsXC& ks_settings ) {
if( not pimpl_ ) GAUXC_PIMPL_NOT_INITIALIZED();
return pimpl_->eval_exc_vxc(Pscalar, Pz, Px, Py, ks_settings);
};
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6 changes: 3 additions & 3 deletions include/gauxc/xc_integrator/replicated/impl.hpp
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Original file line number Diff line number Diff line change
Expand Up @@ -63,7 +63,7 @@ typename ReplicatedXCIntegrator<MatrixType>::value_type

template <typename MatrixType>
typename ReplicatedXCIntegrator<MatrixType>::exc_vxc_type_rks
ReplicatedXCIntegrator<MatrixType>::eval_exc_vxc_( const MatrixType& P, const IntegratorSettingsEXCVXC& ks_settings ) {
ReplicatedXCIntegrator<MatrixType>::eval_exc_vxc_( const MatrixType& P, const IntegratorSettingsXC& ks_settings ) {

if( not pimpl_ ) GAUXC_PIMPL_NOT_INITIALIZED();
matrix_type VXC( P.rows(), P.cols() );
Expand All @@ -78,7 +78,7 @@ typename ReplicatedXCIntegrator<MatrixType>::exc_vxc_type_rks

template <typename MatrixType>
typename ReplicatedXCIntegrator<MatrixType>::exc_vxc_type_uks
ReplicatedXCIntegrator<MatrixType>::eval_exc_vxc_( const MatrixType& Pscalar, const MatrixType& Pz, const IntegratorSettingsEXCVXC& ks_settings ) {
ReplicatedXCIntegrator<MatrixType>::eval_exc_vxc_( const MatrixType& Pscalar, const MatrixType& Pz, const IntegratorSettingsXC& ks_settings ) {

if( not pimpl_ ) GAUXC_PIMPL_NOT_INITIALIZED();
matrix_type VXCscalar( Pscalar.rows(), Pscalar.cols() );
Expand All @@ -97,7 +97,7 @@ typename ReplicatedXCIntegrator<MatrixType>::exc_vxc_type_uks
template <typename MatrixType>
typename ReplicatedXCIntegrator<MatrixType>::exc_vxc_type_gks
ReplicatedXCIntegrator<MatrixType>::eval_exc_vxc_( const MatrixType& Pscalar, const MatrixType& Pz, const MatrixType& Px, const MatrixType& Py,
const IntegratorSettingsEXCVXC& ks_settings) {
const IntegratorSettingsXC& ks_settings) {

if( not pimpl_ ) GAUXC_PIMPL_NOT_INITIALIZED();
matrix_type VXCscalar( Pscalar.rows(), Pscalar.cols() );
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12 changes: 6 additions & 6 deletions include/gauxc/xc_integrator/replicated/replicated_xc_integrator_impl.hpp
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Original file line number Diff line number Diff line change
Expand Up @@ -40,14 +40,14 @@ class ReplicatedXCIntegratorImpl {
int64_t ldp, value_type* N_EL ) = 0;
virtual void eval_exc_vxc_( int64_t m, int64_t n, const value_type* P,
int64_t ldp, value_type* VXC, int64_t ldvxc,
value_type* EXC, const IntegratorSettingsEXCVXC& ks_settings ) = 0;
value_type* EXC, const IntegratorSettingsXC& ks_settings ) = 0;
virtual void eval_exc_vxc_( int64_t m, int64_t n, const value_type* Pscalar,
int64_t ldpscalar,
const value_type* Pz,
int64_t ldpz,
value_type* VXCscalar, int64_t ldvxcscalar,
value_type* VXCz, int64_t ldvxcz,
value_type* EXC, const IntegratorSettingsEXCVXC& ks_settings ) = 0;
value_type* EXC, const IntegratorSettingsXC& ks_settings ) = 0;
virtual void eval_exc_vxc_( int64_t m, int64_t n, const value_type* Pscalar,
int64_t ldpscalar,
const value_type* Pz,
Expand All @@ -60,7 +60,7 @@ class ReplicatedXCIntegratorImpl {
value_type* VXCz, int64_t ldvxcz,
value_type* VXCx, int64_t ldvxcx,
value_type* VXCy, int64_t ldvxcy,
value_type* EXC, const IntegratorSettingsEXCVXC& ks_settings ) = 0;
value_type* EXC, const IntegratorSettingsXC& ks_settings ) = 0;

virtual void eval_exc_grad_( int64_t m, int64_t n, const value_type* P,
int64_t ldp, value_type* EXC_GRAD ) = 0;
Expand All @@ -83,15 +83,15 @@ class ReplicatedXCIntegratorImpl {

void eval_exc_vxc( int64_t m, int64_t n, const value_type* P,
int64_t ldp, value_type* VXC, int64_t ldvxc,
value_type* EXC, const IntegratorSettingsEXCVXC& ks_settings );
value_type* EXC, const IntegratorSettingsXC& ks_settings );

void eval_exc_vxc( int64_t m, int64_t n, const value_type* Pscalar,
int64_t ldpscalar,
const value_type* Pz,
int64_t ldpz,
value_type* VXCscalar, int64_t ldvxcscalar,
value_type* VXCz, int64_t ldvxcz,
value_type* EXC, const IntegratorSettingsEXCVXC& ks_settings );
value_type* EXC, const IntegratorSettingsXC& ks_settings );
void eval_exc_vxc( int64_t m, int64_t n, const value_type* Pscalar,
int64_t ldpscalar,
const value_type* Pz,
Expand All @@ -104,7 +104,7 @@ class ReplicatedXCIntegratorImpl {
value_type* VXCz, int64_t ldvxcz,
value_type* VXCx, int64_t ldvxcx,
value_type* VXCy, int64_t ldvxcy,
value_type* EXC, const IntegratorSettingsEXCVXC& ks_settings );
value_type* EXC, const IntegratorSettingsXC& ks_settings );


void eval_exc_grad( int64_t m, int64_t n, const value_type* P,
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6 changes: 3 additions & 3 deletions include/gauxc/xc_integrator/replicated_xc_integrator.hpp
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Original file line number Diff line number Diff line change
Expand Up @@ -40,9 +40,9 @@ class ReplicatedXCIntegrator : public XCIntegratorImpl<MatrixType> {
std::unique_ptr< pimpl_type > pimpl_;

value_type integrate_den_( const MatrixType& ) override;
exc_vxc_type_rks eval_exc_vxc_ ( const MatrixType&, const IntegratorSettingsEXCVXC& ) override;
exc_vxc_type_uks eval_exc_vxc_ ( const MatrixType&, const MatrixType&, const IntegratorSettingsEXCVXC&) override;
exc_vxc_type_gks eval_exc_vxc_ ( const MatrixType&, const MatrixType&, const MatrixType&, const MatrixType&, const IntegratorSettingsEXCVXC& ) override;
exc_vxc_type_rks eval_exc_vxc_ ( const MatrixType&, const IntegratorSettingsXC& ) override;
exc_vxc_type_uks eval_exc_vxc_ ( const MatrixType&, const MatrixType&, const IntegratorSettingsXC&) override;
exc_vxc_type_gks eval_exc_vxc_ ( const MatrixType&, const MatrixType&, const MatrixType&, const MatrixType&, const IntegratorSettingsXC& ) override;
exc_grad_type eval_exc_grad_( const MatrixType& ) override;
exx_type eval_exx_ ( const MatrixType&, const IntegratorSettingsEXX& ) override;
const util::Timer& get_timings_() const override;
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12 changes: 6 additions & 6 deletions include/gauxc/xc_integrator/xc_integrator_impl.hpp
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Original file line number Diff line number Diff line change
Expand Up @@ -29,10 +29,10 @@ class XCIntegratorImpl {
protected:

virtual value_type integrate_den_( const MatrixType& P ) = 0;
virtual exc_vxc_type_rks eval_exc_vxc_ ( const MatrixType& P, const IntegratorSettingsEXCVXC& ks_settings ) = 0;
virtual exc_vxc_type_uks eval_exc_vxc_ ( const MatrixType& Pscalar, const MatrixType& Pz, const IntegratorSettingsEXCVXC& ks_settings ) = 0;
virtual exc_vxc_type_rks eval_exc_vxc_ ( const MatrixType& P, const IntegratorSettingsXC& ks_settings ) = 0;
virtual exc_vxc_type_uks eval_exc_vxc_ ( const MatrixType& Pscalar, const MatrixType& Pz, const IntegratorSettingsXC& ks_settings ) = 0;
virtual exc_vxc_type_gks eval_exc_vxc_ ( const MatrixType& Pscalar, const MatrixType& Pz, const MatrixType& Px, const MatrixType& Py,
const IntegratorSettingsEXCVXC& ks_settings ) = 0;
const IntegratorSettingsXC& ks_settings ) = 0;
virtual exc_grad_type eval_exc_grad_( const MatrixType& P ) = 0;
virtual exx_type eval_exx_ ( const MatrixType& P,
const IntegratorSettingsEXX& settings ) = 0;
Expand Down Expand Up @@ -65,15 +65,15 @@ class XCIntegratorImpl {
* @param[in] P The alpha density matrix
* @returns EXC / VXC in a combined structure
*/
exc_vxc_type_rks eval_exc_vxc( const MatrixType& P, const IntegratorSettingsEXCVXC& ks_settings ) {
exc_vxc_type_rks eval_exc_vxc( const MatrixType& P, const IntegratorSettingsXC& ks_settings ) {
return eval_exc_vxc_(P, ks_settings);
}

exc_vxc_type_uks eval_exc_vxc( const MatrixType& Pscalar, const MatrixType& Pz, const IntegratorSettingsEXCVXC& ks_settings ) {
exc_vxc_type_uks eval_exc_vxc( const MatrixType& Pscalar, const MatrixType& Pz, const IntegratorSettingsXC& ks_settings ) {
return eval_exc_vxc_(Pscalar, Pz, ks_settings);
}

exc_vxc_type_gks eval_exc_vxc( const MatrixType& Pscalar, const MatrixType& Pz, const MatrixType& Px, const MatrixType& Py, const IntegratorSettingsEXCVXC& ks_settings ) {
exc_vxc_type_gks eval_exc_vxc( const MatrixType& Pscalar, const MatrixType& Pz, const MatrixType& Px, const MatrixType& Py, const IntegratorSettingsXC& ks_settings ) {
return eval_exc_vxc_(Pscalar, Pz, Px, Py, ks_settings);
}

Expand Down
4 changes: 2 additions & 2 deletions include/gauxc/xc_integrator_settings.hpp
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Original file line number Diff line number Diff line change
Expand Up @@ -16,8 +16,8 @@ struct IntegratorSettingsSNLinK : public IntegratorSettingsEXX {
double k_tol = 1e-10;
};

struct IntegratorSettingsEXCVXC { virtual ~IntegratorSettingsEXCVXC() noexcept = default; };
struct IntegratorSettingsKS : public IntegratorSettingsEXCVXC {
struct IntegratorSettingsXC { virtual ~IntegratorSettingsXC() noexcept = default; };
struct IntegratorSettingsKS : public IntegratorSettingsXC {
double gks_dtol = 1e-12;
};

Expand Down
8 changes: 4 additions & 4 deletions src/xc_integrator/replicated/host/reference_replicated_xc_host_integrator.hpp
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Original file line number Diff line number Diff line change
Expand Up @@ -30,15 +30,15 @@ class ReferenceReplicatedXCHostIntegrator :

void eval_exc_vxc_( int64_t m, int64_t n, const value_type* P,
int64_t ldp, value_type* VXC, int64_t ldvxc,
value_type* EXC, const IntegratorSettingsEXCVXC& ks_settings ) override;
value_type* EXC, const IntegratorSettingsXC& ks_settings ) override;

void eval_exc_vxc_( int64_t m, int64_t n, const value_type* Ps,
int64_t ldps,
const value_type* Pz,
int64_t ldpz,
value_type* VXCs, int64_t ldvxcs,
value_type* VXCz, int64_t ldvxcz,
value_type* EXC, const IntegratorSettingsEXCVXC& ks_settings ) override;
value_type* EXC, const IntegratorSettingsXC& ks_settings ) override;

void eval_exc_vxc_( int64_t m, int64_t n, const value_type* Ps,
int64_t ldps,
Expand All @@ -52,7 +52,7 @@ class ReferenceReplicatedXCHostIntegrator :
value_type* VXCz, int64_t ldvxcz,
value_type* VXCx, int64_t ldvxcx,
value_type* VXCy, int64_t ldvxcy,
value_type* EXC, const IntegratorSettingsEXCVXC& ks_settings ) override;
value_type* EXC, const IntegratorSettingsXC& ks_settings ) override;


void eval_exc_grad_( int64_t m, int64_t n, const value_type* P,
Expand Down Expand Up @@ -80,7 +80,7 @@ class ReferenceReplicatedXCHostIntegrator :
value_type* VXCz, int64_t ldvxcz,
value_type* VXCx, int64_t ldvxcx,
value_type* VXCy, int64_t ldvxcy,
value_type* EXC, value_type *N_EL, const IntegratorSettingsEXCVXC& ks_settings );
value_type* EXC, value_type *N_EL, const IntegratorSettingsXC& ks_settings );

void exc_grad_local_work_( const value_type* P, int64_t ldp, value_type* EXC_GRAD );
void exx_local_work_( const value_type* P, int64_t ldp, value_type* K, int64_t ldk,
Expand Down
8 changes: 4 additions & 4 deletions src/xc_integrator/replicated/host/reference_replicated_xc_host_integrator_exc_vxc.hpp
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Original file line number Diff line number Diff line change
Expand Up @@ -19,7 +19,7 @@ template <typename ValueType>
void ReferenceReplicatedXCHostIntegrator<ValueType>::
eval_exc_vxc_( int64_t m, int64_t n, const value_type* P,
int64_t ldp, value_type* VXC, int64_t ldvxc,
value_type* EXC, const IntegratorSettingsEXCVXC& ks_settings ) {
value_type* EXC, const IntegratorSettingsXC& ks_settings ) {

const auto& basis = this->load_balancer_->basis();

Expand Down Expand Up @@ -71,7 +71,7 @@ void ReferenceReplicatedXCHostIntegrator<ValueType>::
int64_t ldpz,
value_type* VXCs, int64_t ldvxcs,
value_type* VXCz, int64_t ldvxcz,
value_type* EXC, const IntegratorSettingsEXCVXC& ks_settings) {
value_type* EXC, const IntegratorSettingsXC& ks_settings) {

const auto& basis = this->load_balancer_->basis();

Expand Down Expand Up @@ -133,7 +133,7 @@ void ReferenceReplicatedXCHostIntegrator<ValueType>::
value_type* VXCz, int64_t ldvxcz,
value_type* VXCx, int64_t ldvxcx,
value_type* VXCy, int64_t ldvxcy,
value_type* EXC, const IntegratorSettingsEXCVXC& ks_settings ) {
value_type* EXC, const IntegratorSettingsXC& ks_settings ) {

const auto& basis = this->load_balancer_->basis();

Expand Down Expand Up @@ -204,7 +204,7 @@ void ReferenceReplicatedXCHostIntegrator<ValueType>::
value_type* VXCz, int64_t ldvxcz,
value_type* VXCx, int64_t ldvxcx,
value_type* VXCy, int64_t ldvxcy,
value_type* EXC, value_type *N_EL, const IntegratorSettingsEXCVXC& settings) {
value_type* EXC, value_type *N_EL, const IntegratorSettingsXC& settings) {

const bool is_gks = (Pz != nullptr) and (VXCz != nullptr) and (VXCx != nullptr) and (VXCy != nullptr);
const bool is_uks = (Pz != nullptr) and (VXCz != nullptr) and (VXCx == nullptr) and (VXCy == nullptr);
Expand Down
6 changes: 3 additions & 3 deletions src/xc_integrator/replicated/replicated_xc_integrator_impl.cxx
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Original file line number Diff line number Diff line change
Expand Up @@ -36,7 +36,7 @@ template <typename ValueType>
void ReplicatedXCIntegratorImpl<ValueType>::
eval_exc_vxc( int64_t m, int64_t n, const value_type* P,
int64_t ldp, value_type* VXC, int64_t ldvxc,
value_type* EXC, const IntegratorSettingsEXCVXC& ks_settings ) {
value_type* EXC, const IntegratorSettingsXC& ks_settings ) {

eval_exc_vxc_(m,n,P,ldp,VXC,ldvxc,EXC,ks_settings);

Expand All @@ -50,7 +50,7 @@ void ReplicatedXCIntegratorImpl<ValueType>::
int64_t ldpz,
value_type* VXCscalar, int64_t ldvxcscalar,
value_type* VXCz, int64_t ldvxcz,
value_type* EXC, const IntegratorSettingsEXCVXC& ks_settings) {
value_type* EXC, const IntegratorSettingsXC& ks_settings) {

eval_exc_vxc_(m,n,Pscalar,ldpscalar,
Pz,ldpz,
Expand All @@ -73,7 +73,7 @@ void ReplicatedXCIntegratorImpl<ValueType>::
value_type* VXCz, int64_t ldvxcz,
value_type* VXCx, int64_t ldvxcx,
value_type* VXCy, int64_t ldvxcy,
value_type* EXC, const IntegratorSettingsEXCVXC& ks_settings ) {
value_type* EXC, const IntegratorSettingsXC& ks_settings ) {

eval_exc_vxc_(m,n,Pscalar,ldpscalar,
Pz,ldpz,
Expand Down

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