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jiri 2005-09-06 15:55:07 +00:00
parent 4e5311fece
commit abe1725466
14 changed files with 261 additions and 21 deletions
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4
davidson.h
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@ -13,3 +13,7 @@ export template <typename T, typename Matrix>
extern void davidson(const Matrix &bigmat, NRVec<T> &eivals, NRVec<T> *eivecs, const char *eivecsfile,
int nroots=1, const bool verbose=0, const double eps=1e-6,
const bool incore=1, int maxit=100, const int maxkrylov = 500);
//@@@options: left eigenvectors by matrix transpose, overridesymmetric (for nrmat)
//@@@small matrix gdiagonalize - shift complex roots up (option to gdiagonalize?)
//@@@test gdiagonalize whether it sorts the roots and what for complex ones

42
la_traits.h
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@ -13,9 +13,13 @@ using namespace std;
#include <complex>
#include "laerror.h"
#ifdef NONCBLAS
#include "noncblas.h"
#else
extern "C" {
#include "cblas.h"
}
#endif
#ifdef _GLIBCPP_NO_TEMPLATE_EXPORT
# define export
@ -64,16 +68,25 @@ SCALAR(void *)
//now declare the traits for scalars and for composed classes
//NOTE! methods in traits classes have to be declared static,
//since the class itself is never instantiated.
//for performance, it can be also inlined at the same time
template<typename C, typename Scalar> struct LA_traits_aux {};
//TRAITS SPECIALIZATIONS
//complex scalars
template<typename C>
struct LA_traits_aux<complex<C>, scalar_true> {
typedef complex<C> elementtype;
typedef complex<C> producttype;
typedef C normtype;
static normtype norm (const complex<C> &x) {return abs(x);}
static void axpy (complex<C> &s, const complex<C> &x, const complex<C> &c) {s+=x*c;}
static inline bool gencmp(const complex<C> *x, const complex<C> *y, int n) {return memcmp(x,y,n*sizeof(complex<C>));}
static bool bigger(const complex<C> &x, const complex<C> &y) {laerror("complex comparison undefined"); return false;}
static bool smaller(const complex<C> &x, const complex<C> &y) {laerror("complex comparison undefined"); return false;}
static inline normtype norm (const complex<C> &x) {return abs(x);}
static inline void axpy (complex<C> &s, const complex<C> &x, const complex<C> &c) {s+=x*c;}
static void get(int fd, complex<C> &x, bool dimensions=0) {if(sizeof(complex<C>)!=read(fd,&x,sizeof(complex<C>))) laerror("read error");}
static void put(int fd, const complex<C> &x, bool dimensions=0) {if(sizeof(complex<C>)!=write(fd,&x,sizeof(complex<C>))) laerror("write error");}
static void multiget(unsigned int n,int fd, complex<C> *x, bool dimensions=0){if((ssize_t)(n*sizeof(complex<C>))!=read(fd,x,n*sizeof(complex<C>))) laerror("read error");}
@ -87,8 +100,11 @@ struct LA_traits_aux<C, scalar_true> {
typedef C elementtype;
typedef C producttype;
typedef C normtype;
static normtype norm (const C &x) {return abs(x);}
static void axpy (C &s, const C &x, const C &c) {s+=x*c;}
static inline bool gencmp(const C *x, const C *y, int n) {return memcmp(x,y,n*sizeof(C));}
static inline bool bigger(const C &x, const C &y) {return x>y;}
static inline bool smaller(const C &x, const C &y) {return x<y;}
static inline normtype norm (const C &x) {return abs(x);}
static inline void axpy (C &s, const C &x, const C &c) {s+=x*c;}
static void put(int fd, const C &x, bool dimensions=0) {if(sizeof(C)!=write(fd,&x,sizeof(C))) laerror("write error");}
static void get(int fd, C &x, bool dimensions=0) {if(sizeof(C)!=read(fd,&x,sizeof(C))) laerror("read error");}
static void multiput(unsigned int n,int fd, const C *x, bool dimensions=0){if((ssize_t)(n*sizeof(C))!=write(fd,x,n*sizeof(C))) laerror("write error");}
@ -96,7 +112,7 @@ static void multiget(unsigned int n, int fd, C *x, bool dimensions=0) {if((ssize
};
//prepare for non-scalar classes
//non-scalars except smat
template<typename C>
struct LA_traits; //forward declaration needed for template recursion
@ -107,8 +123,11 @@ struct LA_traits_aux<X<C>, scalar_false> { \
typedef C elementtype; \
typedef X<C> producttype; \
typedef typename LA_traits<C>::normtype normtype; \
static normtype norm (const X<C> &x) {return x.norm();} \
static void axpy (X<C>&s, const X<C> &x, const C c) {s.axpy(c,x);} \
static bool gencmp(const C *x, const C *y, int n) {for(int i=0; i<n; ++i) if(x[i]!=y[i]) return true; return false;} \
static inline bool bigger(const C &x, const C &y) {return x>y;} \
static inline bool smaller(const C &x, const C &y) {return x<y;} \
static inline normtype norm (const X<C> &x) {return x.norm();} \
static inline void axpy (X<C>&s, const X<C> &x, const C c) {s.axpy(c,x);} \
static void put(int fd, const C &x, bool dimensions=1) {x.put(fd,dimensions);} \
static void get(int fd, C &x, bool dimensions=1) {x.get(fd,dimensions);} \
static void multiput(unsigned int n,int fd, const C *x, bool dimensions=1) {for(unsigned int i=0; i<n; ++i) x[i].put(fd,dimensions);} \
@ -123,14 +142,17 @@ generate_traits(SparseMat)
#undef generate_traits
//non-scalar exceptions (smat product type)
//smat
template<typename C>
struct LA_traits_aux<NRSMat<C>, scalar_false> {
typedef C elementtype;
typedef NRMat<C> producttype;
typedef typename LA_traits<C>::normtype normtype;
static normtype norm (const NRSMat<C> &x) {return x.norm();}
static void axpy (NRSMat<C>&s, const NRSMat<C> &x, const C c) {s.axpy(c,x);}
static bool gencmp(const C *x, const C *y, int n) {for(int i=0; i<n; ++i) if(x[i]!=y[i]) return true; return false;}
static inline bool bigger(const C &x, const C &y) {return x>y;}
static inline bool smaller(const C &x, const C &y) {return x<y;}
static inline normtype norm (const NRSMat<C> &x) {return x.norm();}
static inline void axpy (NRSMat<C>&s, const NRSMat<C> &x, const C c) {s.axpy(c,x);}
static void put(int fd, const C &x, bool dimensions=1) {x.put(fd,dimensions);}
static void get(int fd, C &x, bool dimensions=1) {x.get(fd,dimensions);}
static void multiput(unsigned int n,int fd, const C *x, bool dimensions=1) {for(unsigned int i=0; i<n; ++i) x[i].put(fd,dimensions);} \

2
mat.cc
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@ -15,6 +15,7 @@ extern ssize_t write(int, const void *, size_t);
template NRMat<double>;
template NRMat< complex<double> >;
template NRMat<int>;
template NRMat<short>;
template NRMat<char>;
@ -798,6 +799,7 @@ template istream & operator>>(istream &s, NRMat< T > &x); \
INSTANTIZE(double)
INSTANTIZE(complex<double>)
INSTANTIZE(int)
INSTANTIZE(short)
INSTANTIZE(char)

5
mat.h
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@ -29,9 +29,9 @@ public:
#endif
~NRMat();
#ifdef MATPTR
const bool operator!=(const NRMat &rhs) const {if(nn!=rhs.nn || mm!=rhs.mm) return 1; return(memcmp(v[0],rhs.v[0],nn*mm*sizeof(T)));}
const bool operator!=(const NRMat &rhs) const {if(nn!=rhs.nn || mm!=rhs.mm) return 1; return LA_traits<T>::gencmp(v[0],rhs.v[0],nn*mm);} //memcmp for scalars else elementwise
#else
const bool operator!=(const NRMat &rhs) const {if(nn!=rhs.nn || mm!=rhs.mm) return 1; return(memcmp(v,rhs.v,nn*mm*sizeof(T)));}
const bool operator!=(const NRMat &rhs) const {if(nn!=rhs.nn || mm!=rhs.mm) return 1; return LA_traits<T>::gencmp(v,rhs.v,nn*mm);} //memcmp for scalars else elementwise
#endif
const bool operator==(const NRMat &rhs) const {return !(*this != rhs);};
inline int getcount() const {return count?*count:0;}
@ -101,6 +101,7 @@ public:
explicit NRMat(const SparseMat<T> &rhs); // dense from sparse
NRMat & operator+=(const SparseMat<T> &rhs);
NRMat & operator-=(const SparseMat<T> &rhs);
void gemm(const T &beta, const SparseMat<T> &a, const char transa, const NRMat &b, const char transb, const T &alpha);//this = alpha*op( A )*op( B ) + beta*this
inline void simplify() {}; //just for compatibility with sparse ones
bool issymmetric() const {return 0;};

60
noncblas.h
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@ -595,4 +595,64 @@ int cblas_errprn(int ierr, int info, char *form, ...);
#endif /* end #ifdef CBLAS_ENUM_ONLY */
#endif
/*
* Automatically Tuned Linear Algebra Software v3.4.1
* (C) Copyright 1997 R. Clint Whaley
*
* Redistribution and use in source and binary forms, with or without
* modification, are permitted provided that the following conditions
* are met:
* 1. Redistributions of source code must retain the above copyright
* notice, this list of conditions and the following disclaimer.
* 2. Redistributions in binary form must reproduce the above copyright
* notice, this list of conditions, and the following disclaimer in the
* documentation and/or other materials provided with the distribution.
* 3. The name of the ATLAS group or the names of its contributers may
* not be used to endorse or promote products derived from this
* software without specific written permission.
*
* THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS
* ``AS IS'' AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED
* TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
* PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE ATLAS GROUP OR ITS CONTRIBUTORS
* BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR
* CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF
* SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR PROFITS; OR BUSINESS
* INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN
* CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE)
* ARISING IN ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE
* POSSIBILITY OF SUCH DAMAGE.
*
*/
#ifndef ATLAS_ENUM_H
#define ATLAS_ENUM_H
#define ATLAS_ORDER CBLAS_ORDER
#define AtlasRowMajor CblasRowMajor
#define AtlasColMajor CblasColMajor
#define ATLAS_TRANS CBLAS_TRANSPOSE
#define AtlasNoTrans CblasNoTrans
#define AtlasTrans CblasTrans
#define AtlasConjTrans CblasConjTrans
#define ATLAS_UPLO CBLAS_UPLO
#define AtlasUpper CblasUpper
#define AtlasLower CblasLower
#define ATLAS_DIAG CBLAS_DIAG
#define AtlasNonUnit CblasNonUnit
#define AtlasUnit CblasUnit
#define ATLAS_SIDE CBLAS_SIDE
#define AtlasLeft CblasLeft
#define AtlasRight CblasRight
#endif
/*from clapack.h*/
int clapack_dgesv(const enum CBLAS_ORDER Order, const int N, const int NRHS,
double *A, const int lda, int *ipiv,
double *B, const int ldb);
#endif

1
nonclass.cc
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@ -26,6 +26,7 @@ template void lawritemat(FILE *file,const T *a,int r,int c,const char *form0, \
INSTANTIZE(double)
INSTANTIZE(complex<double>)
INSTANTIZE(int)
INSTANTIZE(short)
INSTANTIZE(char)
template <typename T>

21
nonclass.h
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@ -122,12 +122,30 @@ return det;
//general submatrix, INDEX will typically be NRVec<int> or even int*
//NOTE: in order to check consistency between nrows and rows in rows is a NRVec
//some advanced metaprogramming would be necessary
//application: e.g. ignoresign=true, equalsigns=true, indexshift= -1 ... elements of Slater overlaps for RHF
template<class MAT, class INDEX>
const NRMat<typename LA_traits<MAT>::elementtype> submatrix(const MAT a, const int nrows, const INDEX rows, const int ncols, const INDEX cols, int indexshift=0, bool ignoresign=false)
const NRMat<typename LA_traits<MAT>::elementtype> submatrix(const MAT a, const int nrows, const INDEX rows, const int ncols, const INDEX cols, int indexshift=0, bool ignoresign=false, bool equalsigns=false)
{
NRMat<typename LA_traits<MAT>::elementtype> r(nrows,ncols);
if(equalsigns) //make the element zero if signs of both indices are opposite
{
if(ignoresign)
{
for(int i=0; i<nrows; ++i)
for(int j=0; j<ncols; ++j)
r(i,j) = rows[i]*cols[j]<0?0.:a(abs(rows[i])+indexshift,abs(cols[j])+indexshift);
}
else
{
for(int i=0; i<nrows; ++i)
for(int j=0; j<ncols; ++j)
r(i,j) = rows[i]*cols[j]<0?0.:a(rows[i]+indexshift,cols[j]+indexshift);
}
}
else
{
if(ignoresign)
{
for(int i=0; i<nrows; ++i)
@ -140,6 +158,7 @@ for(int i=0; i<nrows; ++i)
for(int j=0; j<ncols; ++j)
r(i,j) = a(rows[i]+indexshift,cols[j]+indexshift);
}
}
return r;
}

41
qsort.h Normal file
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@ -0,0 +1,41 @@
//general quicksort suitable if we do not want to create extra class for the member type but prefer to encapsulate it into compare and swap soutines
//returns parity of the permutation
template<typename INDEX, typename COMPAR>
int genqsort(INDEX l, INDEX r,COMPAR (*cmp)(const INDEX, const INDEX), void (*swap)(const INDEX,const INDEX))
{
INDEX i,j,piv;
int parity=0;
if(r<=l) return parity; //1 element
if(cmp(r,l)<0) {parity^=1; swap(l,r);}
if(r-l==1) return parity; //2 elements and preparation for median
piv= (l+r)/2; //pivoting by median of 3 - safer
if(cmp(piv,l)<0) {parity^=1; swap(l,piv);} //and change the pivot element implicitly
if(cmp(r,piv)<0) {parity^=1; swap(r,piv);} //and change the pivot element implicitly
if(r-l==2) return parity; //in the case of 3 elements we are finished too
//general case , l-th r-th already processed
i=l+1; j=r-1;
do{
//important sharp inequality - stops at sentinel element for efficiency
// this is inefficient if all keys are equal - unnecessary n log n swaps are done, but we assume that it is atypical input
while(cmp(i++,piv)<0);
i--;
while(cmp(j--,piv)>0);
j++;
if(i<j)
{
// swap and keep track of position of pivoting element
parity^=1; swap(i,j);
if(i==piv) piv=j; else if(j==piv) piv=i;
}
if(i<=j) {i++; j--;}
}while(i<=j);
if(j-l < r-i) //because of the stack in bad case process first the shorter subarray
{if(l<j) parity ^=genqsort(l,j,cmp,swap); if(i<r) parity ^=genqsort(i,r,cmp,swap);}
else
{if(i<r) parity ^=genqsort(i,r,cmp,swap); if(l<j) parity ^=genqsort(l,j,cmp,swap);}
return parity;
}

2
smat.cc
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@ -16,6 +16,7 @@ extern ssize_t write(int, const void *, size_t);
template NRSMat<double>;
template NRSMat< complex<double> >;
template NRSMat<int>;
template NRSMat<short>;
template NRSMat<char>;
@ -338,5 +339,6 @@ template istream & operator>>(istream &s, NRSMat< T > &x); \
INSTANTIZE(double)
INSTANTIZE(complex<double>)
INSTANTIZE(int)
INSTANTIZE(short)
INSTANTIZE(char)

2
smat.h
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@ -24,7 +24,7 @@ public:
NRSMat & operator|=(const NRSMat &rhs); //assignment to a new copy
NRSMat & operator=(const NRSMat &rhs); //assignment
NRSMat & operator=(const T &a); //assign a to diagonal
const bool operator!=(const NRSMat &rhs) const {if(nn!=rhs.nn) return 1; return(memcmp(v,rhs.v,NN2*sizeof(T)));}
const bool operator!=(const NRSMat &rhs) const {if(nn!=rhs.nn) return 1; return LA_traits<T>::gencmp(v,rhs.v,NN2);} //memcmp for scalars else elementwise
const bool operator==(const NRSMat &rhs) const {return !(*this != rhs);};
inline NRSMat & operator*=(const T &a);
inline NRSMat & operator+=(const T &a);

7
sparsemat.h
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@ -85,7 +85,8 @@ public:
inline const SparseMat operator*(const T &rhs) const {return SparseMat(*this) *= rhs;}
inline const SparseMat operator+(const SparseMat &rhs) const {return SparseMat(*this) += rhs;} //must not be symmetric+general
inline const SparseMat operator-(const SparseMat &rhs) const {return SparseMat(*this) -= rhs;} //must not be symmetric+general
inline const NRVec<T> operator*(const NRVec<T> &rhs) const; // Mat * Vec
inline const NRVec<T> operator*(const NRVec<T> &rhs) const; // SparseMat * Vec
inline const NRMat<T> operator*(const NRMat<T> &rhs) const; // SparseMat * Mat
void diagonalof(NRVec<T> &, const bool divide=0) const; //get diagonal
const SparseMat operator*(const SparseMat &rhs) const;
SparseMat & oplusequal(const SparseMat &rhs); //direct sum
@ -135,6 +136,10 @@ template <typename T>
inline const NRVec<T> SparseMat<T>::operator*(const NRVec<T> &rhs) const
{NRVec<T> result(nn); result.gemv((T)0,*this,'n',(T)1,rhs); return result;};
template <typename T>
inline const NRMat<T> SparseMat<T>::operator*(const NRMat<T> &rhs) const
{NRMat<T> result(nn,rhs.ncols()); result.gemm((T)0,*this,'n',rhs,'n',(T)1); return result;};
template <typename T>
extern istream& operator>>(istream &s, SparseMat<T> &x);

60
t.cc
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@ -194,7 +194,8 @@ cout <<" big1*big2 "<<big3[0][0]<<" time "<<clock()/((double) (CLOCKS_PER_SEC))-
*/
/*
if(0)
{
NRMat<double> atest, btest,ctest;
{
int cc,c1,c2,c3;
@ -211,7 +212,7 @@ cout << dtest;
NRMat<double> etest(atest.nrows(),btest.ncols());
etest.strassen(0., atest, 't', btest, 'n', 1.);
cout << etest;
*/
}
if(0)
{
@ -511,6 +512,53 @@ cin>>n;
cout <<"difference = "<<(res1-res2).norm()<<endl;
}
if(1)
{
int n,k,m;
cin >>n>>k>>m;
{
NRMat<double> a(n,k),b(k,m),c(n,m),d(n,m);
for(int i=0;i<n;++i) for(int j=0;j<k;++j) a(i,j)= random()/(1.+RAND_MAX);
for(int i=0;i<k;++i) for(int j=0;j<m;++j) b(i,j)= random()/(1.+RAND_MAX);
c.gemm(0., a, 'n', b, 'n', .6);
SparseMat<double> aa(a);
d.gemm(0., aa, 'n', b, 'n', .6);
cout<<c<<d;
cout <<"test error = "<<(c-d).norm()<<endl;
}
{
NRMat<double> a(k,n),b(k,m),c(n,m),d(n,m);
for(int i=0;i<k;++i) for(int j=0;j<n;++j) a(i,j)= random()/(1.+RAND_MAX);
for(int i=0;i<k;++i) for(int j=0;j<m;++j) b(i,j)= random()/(1.+RAND_MAX);
c.gemm(0., a, 't', b, 'n', .7);
SparseMat<double> aa(a);
d.gemm(0., aa, 't', b, 'n', .7);
cout<<c<<d;
cout <<"test error = "<<(c-d).norm()<<endl;
}
{
NRMat<double> a(n,k),b(m,k),c(n,m),d(n,m);
for(int i=0;i<n;++i) for(int j=0;j<k;++j) a(i,j)= random()/(1.+RAND_MAX);
for(int i=0;i<m;++i) for(int j=0;j<k;++j) b(i,j)= random()/(1.+RAND_MAX);
c.gemm(0., a, 'n', b, 't', .8);
SparseMat<double> aa(a);
d.gemm(0., aa, 'n', b, 't', .8);
cout<<c<<d;
cout <<"test error = "<<(c-d).norm()<<endl;
}
{
NRMat<double> a(k,n),b(m,k),c(n,m),d(n,m);
for(int i=0;i<k;++i) for(int j=0;j<n;++j) a(i,j)= random()/(1.+RAND_MAX);
for(int i=0;i<m;++i) for(int j=0;j<k;++j) b(i,j)= random()/(1.+RAND_MAX);
c.gemm(0., a, 't', b, 't', .9);
SparseMat<double> aa(a);
d.gemm(0., aa, 't', b, 't', .9);
cout<<c<<d;
cout <<"test error = "<<(c-d).norm()<<endl;
}
}
if(0)
{
@ -767,19 +815,21 @@ cout <<b;
if(0)
{
int n;
double d;
cin >>n;
//NRMat<double> a(n,n);
NRSMat<double> a(n);
for(int i=0;i<n;++i) for(int j=0;j<=i;++j)
{
a(j,i)=a(i,j)=random()/(1.+RAND_MAX);
a(j,i)=a(i,j)=random()/(1.+RAND_MAX)*(i==j?10.:1.);
}
cout <<a;
NRMat<double> y(1,n);
for(int i=0;i<n;++i) y(0,i)=random()/(1.+RAND_MAX);
cout <<y;
linear_solve(a,&y);
linear_solve(a,&y,&d);
cout << y;
cout <<"det is "<<d<<endl;
}
if(0)
@ -911,7 +961,7 @@ cout <<r;
#undef sparsity
#define sparsity (n*2)
#define sparsity2 (n/5)
if(1)
if(0)
{
int n,m;
cin >>n>>m;

29
vec.cc
View File

@ -141,6 +141,35 @@ const NRVec<T> NRVec<T>::operator-() const
return result;
}
//comparison operators (for lexical order)
template <typename T>
const bool NRVec<T>::operator>(const NRVec &rhs) const
{
int n=nn; if(rhs.nn<n) n=rhs.nn;
for(int i=0; i<n;++i)
{
if(LA_traits<T>::bigger(v[i],rhs.v[i])) return true;
if(LA_traits<T>::smaller(v[i],rhs.v[i])) return false;
}
return nn>rhs.nn;
}
template <typename T>
const bool NRVec<T>::operator<(const NRVec &rhs) const
{
int n=nn; if(rhs.nn<n) n=rhs.nn;
for(int i=0; i<n;++i)
{
if(LA_traits<T>::smaller(v[i],rhs.v[i])) return true;
if(LA_traits<T>::bigger(v[i],rhs.v[i])) return false;
}
return nn<rhs.nn;
}
// axpy call for T = double (not strided)
void NRVec<double>::axpy(const double alpha, const NRVec<double> &x)
{

6
vec.h
View File

@ -51,8 +51,12 @@ public:
NRVec & operator=(const NRVec &rhs);
NRVec & operator=(const T &a); //assign a to every element
NRVec & operator|=(const NRVec &rhs);
const bool operator!=(const NRVec &rhs) const {if(nn!=rhs.nn) return 1; return(memcmp(v,rhs.v,nn*sizeof(T)));}
const bool operator!=(const NRVec &rhs) const {if(nn!=rhs.nn) return 1; return LA_traits<T>::gencmp(v,rhs.v,nn);} //memcmp for scalars else elementwise
const bool operator==(const NRVec &rhs) const {return !(*this != rhs);};
const bool operator>(const NRVec &rhs) const;
const bool operator<(const NRVec &rhs) const;
const bool operator>=(const NRVec &rhs) const {return !(*this < rhs);};
const bool operator<=(const NRVec &rhs) const {return !(*this > rhs);};
const NRVec operator-() const;
inline NRVec & operator+=(const NRVec &rhs);
inline NRVec & operator-=(const NRVec &rhs);