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Fix for segv when no integral primitive screening is used. #10

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merged 6 commits into from
Jul 28, 2018
Merged

Fix for segv when no integral primitive screening is used. #10

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b7366cd
Fix for segv when no screening is used. Could fix https://github.com/…
edoapra Jul 3, 2018
ff6c1de
fix for uninitialized elements when vector length is not a multiple …
edoapra Jul 6, 2018
bc83ddd
initialization of P->screen_max moved up
edoapra Jul 6, 2018
19ff44e
removed second declaration of int n
edoapra Jul 6, 2018
fb92647
fix for bug introduced in bc83ddd8eeb3f9cea459e1ef18c100205d39a858: s…
edoapra Jul 6, 2018
c0c09a2
initialization of bra_screen_max to zero required when using scalar a…
edoapra Jul 6, 2018
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1 change: 1 addition & 0 deletions generator/ostei/OSTEIDeriv1_Writer.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -713,6 +713,7 @@ void OSTEIDeriv1_Writer::Write_Full_(void) const
os_ << indent3 << "for(i = istart; i < iend; ++i)\n";
os_ << indent3 << "{\n";
os_ << indent4 << "SIMINT_DBLTYPE bra_screen_max; // only used if check_screen\n\n";
os_ << indent4 << "bra_screen_max = SIMINT_DBLSET1(0.);\n";

os_ << indent4 << "if(check_screen)\n";
os_ << indent4 << "{\n";
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8 changes: 5 additions & 3 deletions generator/ostei/OSTEI_Writer.cpp
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Expand Up @@ -499,6 +499,7 @@ void OSTEI_Writer::Write_Full_(void) const
os_ << indent3 << "for(i = istart; i < iend; ++i)\n";
os_ << indent3 << "{\n";
os_ << indent4 << "SIMINT_DBLTYPE bra_screen_max; // only used if check_screen\n\n";
os_ << indent4 << "bra_screen_max = SIMINT_DBLSET1(0.);\n";

os_ << indent4 << "if(check_screen)\n";
os_ << indent4 << "{\n";
Expand Down Expand Up @@ -547,11 +548,12 @@ void OSTEI_Writer::Write_Full_(void) const
WriteShellOffsets();


os_ << indent5 << "// Do we have to compute this vector (or has it been screened out)?\n";
os_ << indent5 << "// (not_screened != 0 means we have to do this vector)\n";
os_ << indent5 << "SIMINT_DBLTYPE prim_screen_res = SIMINT_MUL(bra_screen_max, SIMINT_DBLLOAD(Q.screen, j));\n";
os_ << indent5 << "SIMINT_DBLTYPE prim_screen_res = SIMINT_DBLSET1(0.);\n";
os_ << indent5 << "if(check_screen)\n";
os_ << indent5 << "{\n";
os_ << indent6 << "// Do we have to compute this vector (or has it been screened out)?\n";
os_ << indent6 << "// (not_screened != 0 means we have to do this vector)\n";
os_ << indent6 << "prim_screen_res = SIMINT_MUL(bra_screen_max, SIMINT_DBLLOAD(Q.screen, j));\n";
os_ << indent6 << "const double vmax = vector_max(prim_screen_res);\n";
os_ << indent6 << "if(vmax < screen_tol)\n";
os_ << indent6 << "{\n";
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9 changes: 8 additions & 1 deletion skel/ostei_s_s_s_s.c
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Expand Up @@ -125,6 +125,7 @@ int ostei_s_s_s_s(struct simint_multi_shellpair const P,
for(i = istart; i < iend; ++i)
{
SIMINT_DBLTYPE bra_screen_max; // only used if check_screen
bra_screen_max = SIMINT_DBLSET1(0.);

if(check_screen)
{
Expand Down Expand Up @@ -196,9 +197,15 @@ int ostei_s_s_s_s(struct simint_multi_shellpair const P,

// Do we have to compute this vector (or has it been screened out)?
// (not_screened != 0 means we have to do this vector)
SIMINT_DBLTYPE prim_screen_res = SIMINT_MUL(bra_screen_max, SIMINT_DBLLOAD(Q.screen, j));
SIMINT_DBLTYPE prim_screen_res = SIMINT_DBLSET1(0.);
if(check_screen)
{
if(jend -j < SIMINT_SIMD_LEN ){
//initialize remainders when vlen < SIMD_LEN
for(n = jend; n < j+SIMINT_SIMD_LEN; n++)
Q.screen[n] = 0.;
}
prim_screen_res = SIMINT_MUL(bra_screen_max, SIMINT_DBLLOAD(Q.screen, j));
const double vmax = vector_max(prim_screen_res);
if(vmax < screen_tol)
{
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3 changes: 1 addition & 2 deletions skel/simint/shell/shell.c
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Expand Up @@ -431,6 +431,7 @@ void simint_fill_multi_shellpair2(int npair, struct simint_shell const * AB,
P->nshell12 = npair;
P->nshell12_clip = npair; // by default, it's the same
P->nprim = 0;
P->screen_max = 1.e99;

// zero out
// This is not really needed, and can be expensive in
Expand All @@ -454,8 +455,6 @@ void simint_fill_multi_shellpair2(int npair, struct simint_shell const * AB,
double m = simint_primscreen(A, B, P->screen + idx, screen_method);
P->screen_max = (m > P->screen_max ? m : P->screen_max);
}
else
P->screen_max = 0.0;

// are these the same shells?
const int same_shell = compare_shell(A, B);
Expand Down