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Change hpsi_func of hsolver_lrtd
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source/module_lr/hsolver_lrtd.cpp

Lines changed: 4 additions & 6 deletions
Original file line numberDiff line numberDiff line change
@@ -85,13 +85,11 @@ namespace LR
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auto hpsi_func = [pHamilt](
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T* psi_in,
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T* hpsi_out,
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const int nband_in,
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const int nbasis_in,
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const int band_index1,
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const int band_index2)
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const int ldPsi,
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const int nvec)
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{
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auto psi_iter_wrapper = psi::Psi<T, Device>(psi_in, 1, nband_in, nbasis_in, nullptr);
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psi::Range bands_range(true, 0, band_index1, band_index2);
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auto psi_iter_wrapper = psi::Psi<T, Device>(psi_in, 1, nvec, ldPsi, nullptr);
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psi::Range bands_range(true, 0, 0, nvec-1);
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using hpsi_info = typename hamilt::Operator<T, Device>::hpsi_info;
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hpsi_info info(&psi_iter_wrapper, bands_range, hpsi_out);
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pHamilt->ops->hPsi(info);

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