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3 changes: 2 additions & 1 deletion source/module_lr/operator_casida/operator_lr_diag.h
Original file line number Diff line number Diff line change
Expand Up @@ -42,7 +42,8 @@ namespace LR
const int npol,
const T* psi_in,
T* hpsi,
const int ngk_ik = 0)const override
const int ngk_ik = 0,
const bool is_first_node = false)const override
{
ModuleBase::TITLE("OperatorLRDiag", "act");
const int nlocal_ph = nk * pX.get_local_size(); // local size of particle-hole basis
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2 changes: 1 addition & 1 deletion source/module_lr/operator_casida/operator_lr_exx.cpp
Original file line number Diff line number Diff line change
Expand Up @@ -75,7 +75,7 @@ namespace LR
}

template<typename T>
void OperatorLREXX<T>::act(const int nbands, const int nbasis, const int npol, const T* psi_in, T* hpsi, const int ngk_ik)const
void OperatorLREXX<T>::act(const int nbands, const int nbasis, const int npol, const T* psi_in, T* hpsi, const int ngk_ik, const bool is_first_node)const
{
ModuleBase::TITLE("OperatorLREXX", "act");

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12 changes: 9 additions & 3 deletions source/module_lr/operator_casida/operator_lr_exx.h
Original file line number Diff line number Diff line change
Expand Up @@ -55,9 +55,15 @@ namespace LR

void init(const int ik_in) override {};

virtual void act(const int nbands, const int nbasis, const int npol, const T* psi_in, T* hpsi, const int ngk_ik = 0)const override;

private:
virtual void act(const int nbands,
const int nbasis,
const int npol,
const T* psi_in,
T* hpsi,
const int ngk_ik = 0,
const bool is_first_node = false) const override;

private:
//global sizes
const int& nspin;
const int& naos;
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2 changes: 1 addition & 1 deletion source/module_lr/operator_casida/operator_lr_hxc.cpp
Original file line number Diff line number Diff line change
Expand Up @@ -17,7 +17,7 @@ inline std::complex<double> conj(std::complex<double> a) { return std::conj(a);
namespace LR
{
template<typename T, typename Device>
void OperatorLRHxc<T, Device>::act(const int nbands, const int nbasis, const int npol, const T* psi_in, T* hpsi, const int ngk_ik)const
void OperatorLRHxc<T, Device>::act(const int nbands, const int nbasis, const int npol, const T* psi_in, T* hpsi, const int ngk_ik, const bool is_first_node)const
{
ModuleBase::TITLE("OperatorLRHxc", "act");
const int& sl = ispin_ks[0];
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10 changes: 8 additions & 2 deletions source/module_lr/operator_casida/operator_lr_hxc.h
Original file line number Diff line number Diff line change
Expand Up @@ -47,9 +47,15 @@ namespace LR

void init(const int ik_in) override {};

virtual void act(const int nbands, const int nbasis, const int npol, const T* psi_in, T* hpsi, const int ngk_ik = 0)const override;
virtual void act(const int nbands,
const int nbasis,
const int npol,
const T* psi_in,
T* hpsi,
const int ngk_ik = 0,
const bool is_first_node = false) const override;

private:
private:
void grid_calculation(const int& nbands)const;

//global sizes
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8 changes: 7 additions & 1 deletion source/module_lr/ri_benchmark/operator_ri_hartree.h
Original file line number Diff line number Diff line change
Expand Up @@ -50,7 +50,13 @@ namespace RI_Benchmark
}
};
~OperatorRIHartree() {}
void act(const int nbands, const int nbasis, const int npol, const T* psi_in, T* hpsi, const int ngk_ik = 0)const override
void act(const int nbands,
const int nbasis,
const int npol,
const T* psi_in,
T* hpsi,
const int ngk_ik = 0,
const bool is_first_node = false) const override
{
assert(GlobalV::MY_RANK == 0); // only serial now
assert(nbasis == npairs);
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