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Fix: potentially uninitialized variables in calculation #3834

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Merged
mohanchen merged 1 commit into from
Mar 31, 2024
Merged

Fix: potentially uninitialized variables in calculation #3834

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5 changes: 3 additions & 2 deletions source/module_hamilt_general/module_xc/xc_functional_gradcorr.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -233,9 +233,10 @@ void XC_Functional::gradcorr(double &etxc, double &vtxc, ModuleBase::matrix &v,
if(arho > epsr)
{
grho2a = gdr1[ir].norm2();


//normally values in rhotmp can either be >= 0 or < 0.
if( rhotmp1[ir] >= 0.0 ) segno = 1.0;
if( rhotmp1[ir] < 0.0 ) segno = -1.0;
else segno = -1.0;
if (use_libxc && is_stress)
{
#ifdef USE_LIBXC
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16 changes: 9 additions & 7 deletions source/module_hamilt_pw/hamilt_pwdft/wavefunc.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -779,23 +779,24 @@ int wavefunc::get_R(int ix, int iy, int iz) // pengfei 2016-11-23
}


int wavefunc::iw2it( int iw) // pengfei 2016-11-23
int wavefunc::iw2it(int iw) // pengfei 2016-11-23
{
int ic, type;
ic =0;
for(int it =0; it<GlobalC::ucell.ntype; it++)
ic = 0;
type = 0;
for(int it = 0; it<GlobalC::ucell.ntype; it++)
{
for(int ia = 0; ia<GlobalC::ucell.atoms[it].na; ia++)
{
for(int L=0; L<GlobalC::ucell.atoms[it].nwl+1; L++)
for(int L = 0; L<GlobalC::ucell.atoms[it].nwl+1; L++)
{
for(int N=0; N<GlobalC::ucell.atoms[it].l_nchi[L]; N++)
for(int N = 0; N<GlobalC::ucell.atoms[it].l_nchi[L]; N++)
{
for(int i=0; i<(2*L+1); i++)
{
if(ic == iw)
{
type = it;
type = it;
}
ic++;
}
Expand All @@ -809,7 +810,8 @@ int wavefunc::iw2it( int iw) // pengfei 2016-11-23
int wavefunc::iw2ia( int iw) // pengfei 2016-11-23
{
int ic, na;
ic =0;
ic = 0;
na = 0;
for(int it =0; it<GlobalC::ucell.ntype; it++)
{
for(int ia = 0; ia<GlobalC::ucell.atoms[it].na; ia++)
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25 changes: 16 additions & 9 deletions source/module_io/unk_overlap_lcao.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -239,10 +239,13 @@ void unkOverlap_lcao::init(const Grid_Technique& gt, std::complex<double>*** wfc
return;
}

//REMARK: the code next seemed to duplicate with those in
//module_hamilt_pw/hamilt/pwdft/wavefunc.cpp.
int unkOverlap_lcao::iw2it(int iw)
{
int ic, type;
ic = 0;
type = 0;
for(int it = 0; it < GlobalC::ucell.ntype; it++)
{
for(int ia = 0; ia < GlobalC::ucell.atoms[it].na; ia++)
Expand All @@ -255,7 +258,7 @@ int unkOverlap_lcao::iw2it(int iw)
{
if(ic == iw)
{
type = it;
type = it;
}
ic++;
}
Expand All @@ -270,9 +273,10 @@ int unkOverlap_lcao::iw2ia(int iw)
{
int ic, na;
ic = 0;
na = 0;
for(int it = 0; it < GlobalC::ucell.ntype; it++)
{
for(int ia = 0; ia< GlobalC::ucell.atoms[it].na; ia++)
for(int ia = 0; ia < GlobalC::ucell.atoms[it].na; ia++)
{
for(int L = 0; L < GlobalC::ucell.atoms[it].nwl+1; L++)
{
Expand All @@ -282,7 +286,7 @@ int unkOverlap_lcao::iw2ia(int iw)
{
if(ic == iw)
{
na = ia;
na = ia;
}
ic++;
}
Expand All @@ -297,9 +301,10 @@ int unkOverlap_lcao::iw2iL(int iw)
{
int ic, iL;
ic = 0;
iL = 0;
for(int it = 0; it < GlobalC::ucell.ntype; it++)
{
for(int ia = 0; ia< GlobalC::ucell.atoms[it].na; ia++)
for(int ia = 0; ia < GlobalC::ucell.atoms[it].na; ia++)
{
for(int L = 0; L < GlobalC::ucell.atoms[it].nwl+1; L++)
{
Expand All @@ -309,7 +314,7 @@ int unkOverlap_lcao::iw2iL(int iw)
{
if(ic == iw)
{
iL = L;
iL = L;
}
ic++;
}
Expand All @@ -324,9 +329,10 @@ int unkOverlap_lcao::iw2iN(int iw)
{
int ic, iN;
ic = 0;
iN = 0;
for(int it = 0; it < GlobalC::ucell.ntype; it++)
{
for(int ia = 0; ia< GlobalC::ucell.atoms[it].na; ia++)
for(int ia = 0; ia < GlobalC::ucell.atoms[it].na; ia++)
{
for(int L = 0; L < GlobalC::ucell.atoms[it].nwl+1; L++)
{
Expand All @@ -336,7 +342,7 @@ int unkOverlap_lcao::iw2iN(int iw)
{
if(ic == iw)
{
iN = N;
iN = N;
}
ic++;
}
Expand All @@ -351,9 +357,10 @@ int unkOverlap_lcao::iw2im(int iw)
{
int ic, im;
ic = 0;
im = 0;
for(int it = 0; it < GlobalC::ucell.ntype; it++)
{
for(int ia = 0; ia< GlobalC::ucell.atoms[it].na; ia++)
for(int ia = 0; ia < GlobalC::ucell.atoms[it].na; ia++)
{
for(int L = 0; L < GlobalC::ucell.atoms[it].nwl+1; L++)
{
Expand All @@ -363,7 +370,7 @@ int unkOverlap_lcao::iw2im(int iw)
{
if(ic == iw)
{
im = i;
im = i;
}
ic++;
}
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3 changes: 2 additions & 1 deletion source/module_relax/relax_new/relax.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -411,7 +411,8 @@ void Relax::new_direction()
//prepare for line search
bool restart = true;
double x=0, y=etot;
double xnew, yd;
//TODO: add a certain threshold for the progress.
double xnew, yd = 1e-8;
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OldDriver233 marked this conversation as resolved.

this->ls.line_search(restart, x, y, f, xnew, yd);

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