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modify snap_psialpha #13

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Merged
mohanchen merged 1 commit into from
Apr 3, 2021
Merged

modify snap_psialpha #13

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4 changes: 4 additions & 0 deletions ABACUS.develop/examples/H2O-deepks-lcao/STRU
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Original file line number Diff line number Diff line change
Expand Up @@ -6,6 +6,10 @@ NUMERICAL_ORBITAL
H_gga_8au_60Ry_2s1p.orb
O_gga_7au_60Ry_2s2p1d.orb

NUMERICAL_DESCRIPTOR
jle.orb


LATTICE_CONSTANT
10

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4 changes: 4 additions & 0 deletions ABACUS.develop/source/src_io/read_atoms.cpp
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Expand Up @@ -71,6 +71,10 @@ void UnitCell_pseudo::read_atom_species(ifstream &ifa)

}
}
// caoyu add 2021-03-16
if (SCAN_BEGIN(ifa, "NUMERICAL_DESCRIPTOR")) {
ifa >> ORB.descriptor_file;
}
}

// Peize Lin add 2016-09-23
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16 changes: 2 additions & 14 deletions ABACUS.develop/source/src_lcao/ORB_gen_tables.cpp
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Expand Up @@ -828,9 +828,7 @@ void ORB_gen_tables::snap_psialpha(
const int& T2,
const int& L2,
const int& m2,
const int& N2,
complex<double>* olm1,
const int is) const
const int& N2) const
{

if (job != 0 && job != 1)
Expand Down Expand Up @@ -964,20 +962,10 @@ void ORB_gen_tables::snap_psialpha(
case 0: // calculate overlap.
{
if (NSPIN != 4) olm[0] += tmpOlm0 * rly[MGT.get_lm_index(L, m)];
else if (olm1 != NULL)
{
olm1[0] += tmpOlm0 * rly[MGT.get_lm_index(L, m)];
olm1[1] += 0;//tmpOlm0 * (tmp(0,0)+tmp(0,1));
olm1[2] += 0;//tmpOlm0 * (tmp(1,0)+tmp(1,1));
olm1[3] += tmpOlm0 * rly[MGT.get_lm_index(L, m)];

}
else
{
WARNING_QUIT("ORB_gen_tables::snap_psialpha", "something wrong!");

WARNING_QUIT("ORB_gen_tables::snap_psialpha", "deepks with NSPIN>1 has not implemented yet!");
}

/*
if( abs ( tmpOlm0 * rly[ MGT.get_lm_index(L, m) ] ) > 1.0e-3 )
{
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4 changes: 1 addition & 3 deletions ABACUS.develop/source/src_lcao/ORB_gen_tables.h
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Expand Up @@ -79,9 +79,7 @@ class ORB_gen_tables
const int& I2,
const int& l2,
const int& m2,
const int& n2,
complex<double>* olm1 = NULL,
const int is = 0)const;
const int& n2)const;

// set as public because in hamilt_linear,
// we need to destroy the tables: SR,TR,NR
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