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1. modify some variable name in LCAO_gen_fixedH::build_Nonlocal_beta() #14

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Merged
mohanchen merged 1 commit into from
May 4, 2021
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1. modify some variable name in LCAO_gen_fixedH::build_Nonlocal_beta() #14

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87 changes: 41 additions & 46 deletions ABACUS.develop/source/src_lcao/LCAO_gen_fixedH.cpp
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Original file line number Diff line number Diff line change
@@ -1,8 +1,8 @@
#include "LCAO_gen_fixedH.h"
#include "../src_pw/global.h"
#include "../src_pw/wavefunc.h"
#include "LCAO_nnr.h"
#include "global_fp.h"
#include "src_pw/global.h"
#include "src_pw/wavefunc.h"
#include "src_lcao/LCAO_nnr.h"
#include "src_lcao/global_fp.h"

LCAO_gen_fixedH::LCAO_gen_fixedH()
{}
Expand Down Expand Up @@ -654,15 +654,10 @@ void LCAO_gen_fixedH::build_Nonlocal_beta(const bool& calc_deri) //update by liu
TITLE("LCAO_gen_fixedH","build_Nonlocal_beta");
timer::tick ("LCAO_gen_fixedH","build_Nonlocal_beta",'G');

matrix Rcut;
Rcut.create(ucell.ntype, ucell.ntype);
for(int i=0; i<ucell.ntype; i++)
{
for(int j=0; j<ucell.ntype; j++)
{
Rcut(i,j) = ORB.Phi[i].getRcut() + ORB.Phi[j].getRcut();
}
}
matrix Rcut(ucell.ntype, ucell.ntype);
for(int it1=0; it1<ucell.ntype; ++it1)
for(int it2=0; it2<ucell.ntype; ++it2)
Rcut(it1,it2) = ORB.Phi[it1].getRcut() + ORB.Phi[it2].getRcut();

for (int T0 = 0; T0 < ucell.ntype; T0++)
{
Expand All @@ -674,13 +669,13 @@ void LCAO_gen_fixedH::build_Nonlocal_beta(const bool& calc_deri) //update by liu

//(2)
//for each projector (T0, I0), one pair of ads are used
for (int ad=0; ad<GridD.getAdjacentNum()+1 ; ad++)
for (int ad1=0; ad1<GridD.getAdjacentNum()+1 ; ++ad1)
{
const int T1 = GridD.getType(ad);
const int I1 = GridD.getNatom(ad);
//const int iat = ucell.itia2iat(T1, I1);
const int start = ucell.itiaiw2iwt(T1, I1, 0);
const Vector3<double> tau1 = GridD.getAdjacentTau(ad);
const int T1 = GridD.getType(ad1);
const int I1 = GridD.getNatom(ad1);
//const int iat1 = ucell.itia2iat(T1, I1);
const int start1 = ucell.itiaiw2iwt(T1, I1, 0);
const Vector3<double> tau1 = GridD.getAdjacentTau(ad1);
const Atom* atom1 = &ucell.atoms[T1];
const int nw1_tot = atom1->nw*NPOL;

Expand All @@ -705,23 +700,23 @@ void LCAO_gen_fixedH::build_Nonlocal_beta(const bool& calc_deri) //update by liu
if(distance < rcut)
{
// ------------- enter the nnr increaing zone --------------
//for (int j=0; j<atom1->nw*NPOL; j++)
for (int j=0; j<nw1_tot; j++)
//for (int iw1=0; iw1<atom1->nw*NPOL; ++iw1)
for (int iw1=0; iw1<nw1_tot; ++iw1)
{
const int iw1_all = start + j;
const int mu = ParaO.trace_loc_row[iw1_all];
if(mu < 0)continue;
const int j0 = j/NPOL;
const int iw1_all = start1 + iw1;
const int iw1_local = ParaO.trace_loc_row[iw1_all];
if(iw1_local < 0)continue;
const int iw1_0 = iw1/NPOL;

// mohan fix bug 2010-12-20
// atom2[T2] -> atom2.
//for (int k=0; k<atom2->nw*NPOL; k++)
for (int k=0; k<nw2_tot; k++)
for (int iw2=0; iw2<nw2_tot; ++iw2)
{
const int iw2_all = start2 + k;
const int nu = ParaO.trace_loc_col[iw2_all];
if(nu < 0)continue;
const int k0 = k/NPOL;
const int iw2_all = start2 + iw2;
const int iw2_local = ParaO.trace_loc_col[iw2_all];
if(iw2_local < 0)continue;
const int iw2_0 = iw2/NPOL;

double nlm[3];
nlm[0] = nlm[1] = nlm[2] = 0.0;
Expand All @@ -730,13 +725,13 @@ void LCAO_gen_fixedH::build_Nonlocal_beta(const bool& calc_deri) //update by liu
{
UOT.snap_psibeta(
nlm, 0, tau1, T1,
atom1->iw2l[ j0 ], // L1
atom1->iw2m[ j0 ], // m1
atom1->iw2n[ j0 ], // N1
atom1->iw2l[ iw1_0 ], // L1
atom1->iw2m[ iw1_0 ], // m1
atom1->iw2n[ iw1_0 ], // N1
tau2, T2,
atom2->iw2l[ k0 ], // L2
atom2->iw2m[ k0 ], // m2
atom2->iw2n[ k0 ], // n2
atom2->iw2l[ iw2_0 ], // L2
atom2->iw2m[ iw2_0 ], // m2
atom2->iw2n[ iw2_0 ], // n2
ucell.atoms[T0].tau[I0], T0, ucell.atoms[T0].dion
);

Expand All @@ -757,13 +752,13 @@ void LCAO_gen_fixedH::build_Nonlocal_beta(const bool& calc_deri) //update by liu
{
UOT.snap_psibeta(
nlm, 1, tau1, T1,
atom1->iw2l[ j0 ], // L1
atom1->iw2m[ j0 ], // m1
atom1->iw2n[ j0 ], // N1
atom1->iw2l[ iw1_0 ], // L1
atom1->iw2m[ iw1_0 ], // m1
atom1->iw2n[ iw1_0 ], // N1
tau2, T2,
atom2->iw2l[ k0 ], // L2
atom2->iw2m[ k0 ], // m2
atom2->iw2n[ k0 ], // n2
atom2->iw2l[ iw2_0 ], // L2
atom2->iw2m[ iw2_0 ], // m2
atom2->iw2n[ iw2_0 ], // n2
ucell.atoms[T0].tau[I0], T0, ucell.atoms[T0].dion
);

Expand All @@ -781,10 +776,10 @@ void LCAO_gen_fixedH::build_Nonlocal_beta(const bool& calc_deri) //update by liu
//++nnr;
//}
}
}// end k
}// j
}// end iw2
}// end iw1
} // end distance
}// ad2
}// end ad2
// mohan add 2011-06-16

/*if(!GAMMA_ONLY_LOCAL) // mohan fix bug 2011-06-26
Expand All @@ -800,7 +795,7 @@ void LCAO_gen_fixedH::build_Nonlocal_beta(const bool& calc_deri) //update by liu
}
}
}*/
}// ad
}// end ad1
}// end I0
}// end T0

Expand Down