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fxc contraction: GKS (noncollinear) for LDA #232

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fxc contraction: GKS (noncollinear) for LDA #232

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13 changes: 13 additions & 0 deletions include/gauxc/xc_integrator.hpp
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Original file line number Diff line number Diff line change
Expand Up @@ -42,6 +42,7 @@ class XCIntegrator {
using exx_type = matrix_type;
using fxc_contraction_type_rks = matrix_type;
using fxc_contraction_type_uks = std::tuple< matrix_type, matrix_type >;
using fxc_contraction_type_gks = std::tuple< matrix_type, matrix_type, matrix_type, matrix_type >;
using dd_psi_type = std::vector< value_type >;
using dd_psi_potential_type = matrix_type;

Expand Down Expand Up @@ -80,10 +81,22 @@ class XCIntegrator {
exx_type eval_exx ( const MatrixType&,
const IntegratorSettingsEXX& = IntegratorSettingsEXX{} );

/**
* @brief Contract the XC kernel with a trial density matrix.
*
* RKS: eval_fxc_contraction( P, tP ).
* UKS: eval_fxc_contraction( Ps, Pz, tPs, tPz ), returning ( FXCs, FXCz ).
* GKS: eval_fxc_contraction( Ps, Pz, Py, Px, tPs, tPz, tPy, tPx ), returning
* ( FXCs, FXCz, FXCy, FXCx ), in the argument order of the GKS
* eval_exc_vxc. LDA only.
*/
fxc_contraction_type_rks eval_fxc_contraction ( const MatrixType&, const MatrixType&,
const IntegratorSettingsXC& = IntegratorSettingsXC{} );
fxc_contraction_type_uks eval_fxc_contraction ( const MatrixType&, const MatrixType&, const MatrixType&, const MatrixType&,
const IntegratorSettingsXC& = IntegratorSettingsXC{} );
fxc_contraction_type_gks eval_fxc_contraction ( const MatrixType&, const MatrixType&, const MatrixType&, const MatrixType&,
const MatrixType&, const MatrixType&, const MatrixType&, const MatrixType&,
const IntegratorSettingsXC& = IntegratorSettingsXC{} );

dd_psi_type eval_dd_psi( const MatrixType&, unsigned );
dd_psi_potential_type eval_dd_psi_potential( const MatrixType&, unsigned );
Expand Down
9 changes: 9 additions & 0 deletions include/gauxc/xc_integrator/impl.hpp
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Expand Up @@ -116,6 +116,15 @@ typename XCIntegrator<MatrixType>::fxc_contraction_type_uks
return pimpl_->eval_fxc_contraction(Ps, Pz, tPs, tPz, ks_settings);
};

template <typename MatrixType>
typename XCIntegrator<MatrixType>::fxc_contraction_type_gks
XCIntegrator<MatrixType>::eval_fxc_contraction( const MatrixType& Ps, const MatrixType& Pz, const MatrixType& Py, const MatrixType& Px,
const MatrixType& tPs, const MatrixType& tPz, const MatrixType& tPy, const MatrixType& tPx,
const IntegratorSettingsXC& ks_settings ) {
if( not pimpl_ ) GAUXC_PIMPL_NOT_INITIALIZED();
return pimpl_->eval_fxc_contraction(Ps, Pz, Py, Px, tPs, tPz, tPy, tPx, ks_settings);
};

template <typename MatrixType>
typename XCIntegrator<MatrixType>::dd_psi_type
XCIntegrator<MatrixType>::eval_dd_psi(const MatrixType& P, unsigned max_Ylm) {
Expand Down
20 changes: 20 additions & 0 deletions include/gauxc/xc_integrator/replicated/impl.hpp
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Expand Up @@ -238,6 +238,26 @@ typename ReplicatedXCIntegrator<MatrixType>::fxc_contraction_type_uks

}

template <typename MatrixType>
typename ReplicatedXCIntegrator<MatrixType>::fxc_contraction_type_gks
ReplicatedXCIntegrator<MatrixType>::eval_fxc_contraction_( const MatrixType& Ps, const MatrixType& Pz, const MatrixType& Py, const MatrixType& Px,
const MatrixType& tPs, const MatrixType& tPz, const MatrixType& tPy, const MatrixType& tPx,
const IntegratorSettingsXC& ks_settings ) {

if( not pimpl_ ) GAUXC_PIMPL_NOT_INITIALIZED();
matrix_type FXCs( Ps.rows(), Ps.cols() ), FXCz( Pz.rows(), Pz.cols() );
matrix_type FXCy( Py.rows(), Py.cols() ), FXCx( Px.rows(), Px.cols() );

pimpl_->eval_fxc_contraction( Ps.rows(), Ps.cols(),
Ps.data(), Ps.rows(), Pz.data(), Pz.rows(), Py.data(), Py.rows(), Px.data(), Px.rows(),
tPs.data(), tPs.rows(), tPz.data(), tPz.rows(), tPy.data(), tPy.rows(), tPx.data(), tPx.rows(),
FXCs.data(), FXCs.rows(), FXCz.data(), FXCz.rows(), FXCy.data(), FXCy.rows(), FXCx.data(), FXCx.rows(),
ks_settings );

return std::make_tuple( FXCs, FXCz, FXCy, FXCx );

}

template <typename MatrixType>
typename ReplicatedXCIntegrator<MatrixType>::dd_psi_type
ReplicatedXCIntegrator<MatrixType>::eval_dd_psi_( const MatrixType& P, unsigned max_Ylm ) {
Expand Down
20 changes: 20 additions & 0 deletions include/gauxc/xc_integrator/replicated/replicated_xc_integrator_impl.hpp
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Expand Up @@ -98,6 +98,17 @@ class ReplicatedXCIntegratorImpl {
value_type* FXCs, int64_t ldfxcs,
value_type* FXCz, int64_t ldfxcz,
const IntegratorSettingsXC& ks_settings )=0;
// GKS: not pure, so the device integrators need no stub
virtual void eval_fxc_contraction_( int64_t m, int64_t n,
const value_type* Ps, int64_t ldps, const value_type* Pz, int64_t ldpz,
const value_type* Py, int64_t ldpy, const value_type* Px, int64_t ldpx,
const value_type* tPs, int64_t ldtps, const value_type* tPz, int64_t ldtpz,
const value_type* tPy, int64_t ldtpy, const value_type* tPx, int64_t ldtpx,
value_type* FXCs, int64_t ldfxcs, value_type* FXCz, int64_t ldfxcz,
value_type* FXCy, int64_t ldfxcy, value_type* FXCx, int64_t ldfxcx,
const IntegratorSettingsXC& ) {
GAUXC_GENERIC_EXCEPTION("GKS FXC Contraction Not Implemented For This Integrator");
}
virtual void eval_dd_psi_( int64_t m, int64_t n, const value_type* P, int64_t ldp, unsigned max_Ylm,
value_type* ddPsi, int64_t ldPsi ) = 0;
virtual void eval_dd_psi_potential_( int64_t m, int64_t n, const value_type* X, unsigned max_Ylm,
Expand Down Expand Up @@ -177,6 +188,15 @@ class ReplicatedXCIntegratorImpl {
value_type* FXCz, int64_t ldfxcz,
const IntegratorSettingsXC& ks_settings );

void eval_fxc_contraction( int64_t m, int64_t n,
const value_type* Ps, int64_t ldps, const value_type* Pz, int64_t ldpz,
const value_type* Py, int64_t ldpy, const value_type* Px, int64_t ldpx,
const value_type* tPs, int64_t ldtps, const value_type* tPz, int64_t ldtpz,
const value_type* tPy, int64_t ldtpy, const value_type* tPx, int64_t ldtpx,
value_type* FXCs, int64_t ldfxcs, value_type* FXCz, int64_t ldfxcz,
value_type* FXCy, int64_t ldfxcy, value_type* FXCx, int64_t ldfxcx,
const IntegratorSettingsXC& ks_settings );

void eval_dd_psi( int64_t m, int64_t n, const value_type* P,
int64_t ldp, unsigned max_Ylm,
value_type* ddPsi, int64_t ldPsi );
Expand Down
3 changes: 3 additions & 0 deletions include/gauxc/xc_integrator/replicated_xc_integrator.hpp
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Expand Up @@ -39,6 +39,7 @@ class ReplicatedXCIntegrator : public XCIntegratorImpl<MatrixType> {
using exx_type = typename XCIntegratorImpl<MatrixType>::exx_type;
using fxc_contraction_type_rks = typename XCIntegratorImpl<MatrixType>::fxc_contraction_type_rks;
using fxc_contraction_type_uks = typename XCIntegratorImpl<MatrixType>::fxc_contraction_type_uks;
using fxc_contraction_type_gks = typename XCIntegratorImpl<MatrixType>::fxc_contraction_type_gks;
using dd_psi_type = typename XCIntegratorImpl<MatrixType>::dd_psi_type;
using dd_psi_potential_type = typename XCIntegratorImpl<MatrixType>::dd_psi_potential_type;

Expand All @@ -59,6 +60,8 @@ class ReplicatedXCIntegrator : public XCIntegratorImpl<MatrixType> {
exx_type eval_exx_ ( const MatrixType&, const IntegratorSettingsEXX& ) override;
fxc_contraction_type_rks eval_fxc_contraction_ ( const MatrixType&, const MatrixType&, const IntegratorSettingsXC& ) override;
fxc_contraction_type_uks eval_fxc_contraction_ ( const MatrixType&, const MatrixType&, const MatrixType&, const MatrixType&, const IntegratorSettingsXC&) override;
fxc_contraction_type_gks eval_fxc_contraction_ ( const MatrixType&, const MatrixType&, const MatrixType&, const MatrixType&,
const MatrixType&, const MatrixType&, const MatrixType&, const MatrixType&, const IntegratorSettingsXC&) override;
dd_psi_type eval_dd_psi_( const MatrixType& , unsigned ) override;
dd_psi_potential_type eval_dd_psi_potential_( const MatrixType& , unsigned ) override;
const util::Timer& get_timings_() const override;
Expand Down
16 changes: 16 additions & 0 deletions include/gauxc/xc_integrator/xc_integrator_impl.hpp
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Expand Up @@ -31,6 +31,7 @@ class XCIntegratorImpl {
using exx_type = typename XCIntegrator<MatrixType>::exx_type;
using fxc_contraction_type_rks = typename XCIntegrator<MatrixType>::fxc_contraction_type_rks;
using fxc_contraction_type_uks = typename XCIntegrator<MatrixType>::fxc_contraction_type_uks;
using fxc_contraction_type_gks = typename XCIntegrator<MatrixType>::fxc_contraction_type_gks;
using dd_psi_type = typename XCIntegrator<MatrixType>::dd_psi_type;
using dd_psi_potential_type = typename XCIntegrator<MatrixType>::dd_psi_potential_type;

Expand All @@ -54,6 +55,12 @@ class XCIntegratorImpl {
const MatrixType& tP, const IntegratorSettingsXC& ks_settings ) = 0;
virtual fxc_contraction_type_uks eval_fxc_contraction_ ( const MatrixType& Ps, const MatrixType& Pz,
const MatrixType& tPs, const MatrixType& tPz, const IntegratorSettingsXC& ks_settings ) = 0;
// GKS: not pure, so integrators without it (the device ones) need no stub
virtual fxc_contraction_type_gks eval_fxc_contraction_ ( const MatrixType& Ps, const MatrixType& Pz, const MatrixType& Py, const MatrixType& Px,
const MatrixType& tPs, const MatrixType& tPz, const MatrixType& tPy, const MatrixType& tPx,
const IntegratorSettingsXC& ) {
GAUXC_GENERIC_EXCEPTION("GKS FXC Contraction Not Implemented For This Integrator");
}


virtual dd_psi_type eval_dd_psi_( const MatrixType& P, unsigned max_Ylm ) = 0;
Expand Down Expand Up @@ -175,6 +182,15 @@ class XCIntegratorImpl {
return eval_fxc_contraction_(Ps, Pz, tPs, tPz, ks_settings);
}

/** Evaluate the GKS FXC contraction (LDA only), returning
* ( FXCs, FXCz, FXCy, FXCx ).
*/
fxc_contraction_type_gks eval_fxc_contraction( const MatrixType& Ps, const MatrixType& Pz, const MatrixType& Py, const MatrixType& Px,
const MatrixType& tPs, const MatrixType& tPz, const MatrixType& tPy, const MatrixType& tPx,
const IntegratorSettingsXC& ks_settings ) {
return eval_fxc_contraction_(Ps, Pz, Py, Px, tPs, tPz, tPy, tPx, ks_settings);
}

/** Evaluate Psi vector for ddX
*
* @param[in] P The density matrix
Expand Down
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