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Nov 22, 2024
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Update mult_psi_dmr.cpp #5552

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47 changes: 26 additions & 21 deletions source/module_hamilt_lcao/module_gint/mult_psi_dmr.cpp
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Original file line number Diff line number Diff line change
@@ -1,7 +1,9 @@
#include "gint_tools.h"
#include "module_base/timer.h"
#include "module_base/ylm.h"

namespace Gint_Tools{

void mult_psi_DMR(
const Grid_Technique& gt,
const int bxyz,
Expand All @@ -19,9 +21,11 @@ void mult_psi_DMR(
const UnitCell& ucell = *gt.ucell;

// parameters for lapack subroutines
constexpr char side = 'L', uplo = 'U';
constexpr char side = 'L';
constexpr char uplo = 'U';
const char trans = 'N';
const double alpha = 1.0, beta = 1.0;
const double alpha = 1.0;
const double beta = 1.0;
const double alpha1 = if_symm ? 2.0 : 1.0;

for (int ia1 = 0; ia1 < na_grid; ia1++)
Expand All @@ -31,37 +35,40 @@ void mult_psi_DMR(
const int T1 = ucell.iat2it[iat1];
const int I1 = ucell.iat2ia[iat1];

//~~~~~~~~~~~~~~~~
// get cell R1, this step is redundant in gamma_only case.
//~~~~~~~~~~~~~~~~
//! get cell R1, this step is redundant in gamma_only case.
const int id1 = gt.which_unitcell[bcell1];
const int R1x = gt.ucell_index2x[id1];
const int R1y = gt.ucell_index2y[id1];
const int R1z = gt.ucell_index2z[id1];

if (if_symm) // density
//! density
if (if_symm)
{
// ia2==ia1
//! ia2==ia1
const auto tmp_matrix = DM->find_matrix(iat1, iat1, 0, 0, 0);
// maybe the check "tmp_matrix == nullptr" is not necessary

//! maybe checking "tmp_matrix == nullptr" is not necessary
if(tmp_matrix == nullptr)
{
continue;
}

const auto cal_info = Gint_Tools::cal_info(bxyz, ia1, ia1, cal_flag);
const int ib_start = cal_info.first;
const int ib_len = cal_info.second;

if(ib_len == 0)
{
continue;
}

const auto tmp_matrix_ptr = tmp_matrix->get_pointer();
const int idx1 = block_index[ia1];
dsymm_(&side, &uplo, &block_size[ia1], &ib_len, &alpha, tmp_matrix_ptr, &block_size[ia1],
&psi[ib_start][idx1], &LD_pool, &beta, &psi_DMR[ib_start][idx1], &LD_pool);
}

// get (j,beta,R2)
//! get (j,beta,R2)
const int start = if_symm ? ia1 + 1 : 0;

for (int ia2 = start; ia2 < na_grid; ia2++)
Expand All @@ -70,18 +77,14 @@ void mult_psi_DMR(
const int T2 = ucell.iat2it[gt.which_atom[bcell2]];
const int iat2 = gt.which_atom[bcell2];
const int id2 = gt.which_unitcell[bcell2];

//---------------
// get cell R2, this step is redundant in gamma_only case.
//---------------

//! get cell R2, this step is redundant in gamma_only case.
const int R2x = gt.ucell_index2x[id2];
const int R2y = gt.ucell_index2y[id2];
const int R2z = gt.ucell_index2z[id2];

//------------------------------------------------
// calculate the 'offset': R2 position relative
// to R1 atom, this step is redundant in gamma_only case.
//------------------------------------------------
//! calculate the 'offset': R2 position relative
//! to R1 atom, this step is redundant in gamma_only case.
const int dRx = R1x - R2x;
const int dRy = R1y - R2y;
const int dRz = R1z - R2z;
Expand All @@ -103,10 +106,12 @@ void mult_psi_DMR(
}
const int idx1 = block_index[ia1];
const int idx2 = block_index[ia2];

dgemm_(&trans, &trans, &block_size[ia2], &ib_len, &block_size[ia1], &alpha1, tmp_matrix_ptr, &block_size[ia2],
&psi[ib_start][idx1], &LD_pool, &beta, &psi_DMR[ib_start][idx2], &LD_pool);

} // ia2
} // ia1
}
}
} // ia2
} // ia1
}// End of mult_psi_DMR

}// End of Gint_Tools
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