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bugfix in putext() in fourindex.h

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This commit is contained in:
Jiri Pittner 2021-09-24 17:32:20 +02:00
parent ede670e719
commit 5b3dced5bb
1 changed files with 8 additions and 2 deletions
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10
fourindex.h
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@ -814,7 +814,9 @@ void fourindex_dense<twoelectronrealmullikanAB,T,I>::putext(int f, T thr)
T y; T y;
for(int i=1; i<=nbas(); ++i) for(int j=1; j<=i; ++j) for(int i=1; i<=nbas(); ++i) for(int j=1; j<=i; ++j)
for(int k=1; k<=nbas(); ++k) for(int l=1; l<=k; ++l) for(int k=1; k<=nbas(); ++k) for(int l=1; l<=k; ++l)
if((y=abs((*this)(i,j,k,l))) > thr) {
y=(*this)(i,j,k,l);
if(abs(y)>thr)
{ {
matel4stored<I,T> x; matel4stored<I,T> x;
x.elem= y; x.elem= y;
@ -825,6 +827,7 @@ for(int i=1; i<=nbas(); ++i) for(int j=1; j<=i; ++j)
if(sizeof(matel4stored<I,T>) != write(f,&x,sizeof(matel4stored<I,T>)) ) if(sizeof(matel4stored<I,T>) != write(f,&x,sizeof(matel4stored<I,T>)) )
laerror("write error in putext"); laerror("write error in putext");
} }
}
} }
@ -916,7 +919,9 @@ void fourindex_dense<twoelectronrealmullikan,T,I>::putext(int f, T thr)
T y; T y;
for(int i=1; i<=nbas(); ++i) for(int j=1; j<=i; ++j) for(int i=1; i<=nbas(); ++i) for(int j=1; j<=i; ++j)
for(int k=1; k<=i; ++k) for(int l=1; l<=(i==k?j:k); ++l) for(int k=1; k<=i; ++k) for(int l=1; l<=(i==k?j:k); ++l)
if((y=abs((*this)(i,j,k,l))) > thr) {
y=(*this)(i,j,k,l);
if(abs(y) > thr)
{ {
matel4stored<I,T> x; matel4stored<I,T> x;
x.elem= y; x.elem= y;
@ -927,6 +932,7 @@ for(int i=1; i<=nbas(); ++i) for(int j=1; j<=i; ++j)
if(sizeof(matel4stored<I,T>) != write(f,&x,sizeof(matel4stored<I,T>)) ) if(sizeof(matel4stored<I,T>) != write(f,&x,sizeof(matel4stored<I,T>)) )
laerror("write error in putext"); laerror("write error in putext");
} }
}
} }