*** empty log message ***
This commit is contained in:
jiri
parent
de49120e1b
commit
9dd4b18976
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@ -1,3 +1,12 @@
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07.11.2018 NRMat nonsymmetry and nonhermiticity
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03.11.2018 bugfix in bitvector class
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25.07.2018 minor bugfix and improvement in davidson.h
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12.07.2018 bugfix in fourindex_dense<antisymtwoelectronrealdirac,T,DUMMY>::operator()
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11.07.2018 added new symmetry type to fourindex.h
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06.11.2017 smat.cc fixed complex lvalue problem for g++ 6.4.0
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25.10.2017 bitvector improved input from stream
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27.09.2017 DIIS extended to optionally compute extrapolated error vector
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08.11.2016 implemented swap_rows(i,j) and swap_cols(i,j) for NRMat
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28.06.2016 minor changes in Makefile.am to work smoothly with recent autotools
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28.06.2016 fixed determinant sign issue due to dgesv ipiv counting from 1 in nonclass.cc
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11.11.2015 autotool files changed to support separate only-static ATLAS libraries
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245
mat.cc
245
mat.cc
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@ -828,7 +828,7 @@ NRMat<T>& NRMat<T>::transposeme(const int _n) {
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}
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#ifdef CUDALA
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}else{
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laerror("transposeme not implemented on GPU yet");
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}
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#endif
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@ -836,6 +836,108 @@ NRMat<T>& NRMat<T>::transposeme(const int _n) {
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}
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/***************************************************************************//**
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* compute matrix non-symmetry
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******************************************************************************/
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template <typename T>
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const typename LA_traits<T>::normtype NRMat<T>::nonsymmetry() const {
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#ifdef DEBUG
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if (nn != mm) laerror("NRMat<T>:nonsymmetry() invalid for non-square matrix");
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#endif
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typename LA_traits<T>::normtype sum = 0;
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#ifdef CUDALA
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if(location == cpu){
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#endif
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for(register int i=1; i<nn; i++){
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for(register int j=0; j<i; j++){
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#ifdef MATPTR
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sum += (v[i][j]-v[j][i])*(v[i][j]-v[j][i]);
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#else
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register int a, b;
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a = i*(size_t)mm + j;
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b = j*(size_t)mm + i;
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sum += (v[a] - v[b])*(v[a] - v[b]);
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#endif
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}
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}
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#ifdef CUDALA
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}else{
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laerror("nonsymmetry not implemented on GPU yet");
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}
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#endif
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return sum;
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}
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/***************************************************************************//**
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* compute matrix non-hermiticity
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******************************************************************************/
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template <>
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const double NRMat<complex<double> >::nonhermiticity() const {
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#ifdef DEBUG
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if (nn != mm) laerror("NRMat<T>:nonsymmetry() invalid for non-square matrix");
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#endif
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double sum = 0;
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complex<double> tmp;
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#ifdef CUDALA
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if(location == cpu){
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#endif
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for(register int i=1; i<nn; i++){
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for(register int j=0; j<=i; j++){
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#ifdef MATPTR
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tmp = complex<double> (v[i][j].real()-v[j][i].real(),v[i][j].imag()+v[j][i].imag());
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#else
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register int a, b;
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a = i*(size_t)mm + j;
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b = j*(size_t)mm + i;
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tmp = complex<double> (v[a].real() - v[b].real(), v[a].imag()+v[b].imag());
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#endif
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sum += tmp.real()*tmp.real()+tmp.imag()*tmp.imag();
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}
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}
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#ifdef CUDALA
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}else{
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laerror("nonsymmetry not implemented on GPU yet");
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}
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#endif
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return sum;
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}
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template <>
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const double NRMat<complex<double> >::nonsymmetry() const {
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#ifdef DEBUG
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if (nn != mm) laerror("NRMat<T>:nonsymmetry() invalid for non-square matrix");
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#endif
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double sum = 0;
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complex<double> tmp;
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#ifdef CUDALA
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if(location == cpu){
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#endif
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for(register int i=1; i<nn; i++){
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for(register int j=0; j<i; j++){
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#ifdef MATPTR
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tmp = v[i][j]-v[j][i];
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#else
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register int a, b;
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a = i*(size_t)mm + j;
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b = j*(size_t)mm + i;
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tmp = v[a] - v[b];
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#endif
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sum += tmp.real()*tmp.real()+tmp.imag()*tmp.imag();
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}
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}
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#ifdef CUDALA
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}else{
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laerror("nonsymmetry not implemented on GPU yet");
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}
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#endif
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return sum;
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}
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/***************************************************************************//**
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* create complex double-precision matrix from real double-precision matrix \f$A\f$
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* @param[in] rhs real double-precision matrix \f$A\f$
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@ -1962,7 +2064,7 @@ NRMat<double>& NRMat<double>::conjugateme() {
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}
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/***************************************************************************//**
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* conjugate this complex matrix \f$A\f$, i.e. do nothing :-)
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* conjugate this complex matrix \f$A\f$, or leading minor of size n
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* @return reference to the modified matrix
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******************************************************************************/
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template<>
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@ -2337,9 +2439,9 @@ const double* NRMat<double>::diagonalof(NRVec<double> &r, const bool divide, boo
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******************************************************************************/
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template<>
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void NRMat<double>::diagonalset(const NRVec<double> &r) {
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int nnmin= nn<=mm?nn:mm;
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#ifdef DEBUG
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if(r.size() != nn) laerror("incompatible vectors int NRMat<double>::diagonalset(...)");
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if(nn != mm) laerror("NRMat<double>::diagonalset(...) can be used only for square matrices");
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if(r.size() != nnmin) laerror("incompatible vectors int NRMat<double>::diagonalset(...)");
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#endif
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SAME_LOC(*this, r);
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@ -2350,14 +2452,14 @@ void NRMat<double>::diagonalset(const NRVec<double> &r) {
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#endif
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#ifdef MATPTR
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for (int i=0; i<nn; i++) v[i][i] = r[i];
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for (int i=0; i<nnmin; i++) v[i][i] = r[i];
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#else
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cblas_dcopy(nn, r.v, 1, v, nn+1); //{int i,j; for (i=j=0; j< nn; ++j, i+=nn+1) v[i] = r[j];}
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cblas_dcopy(nnmin, r.v, 1, v, mm+1); //{int i,j; for (i=j=0; j< nnmin; ++j, i+=mm+1) v[i] = r[j];}
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#endif
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#ifdef CUDALA
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}else{
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cublasDcopy(nn, r.v, 1, v, nn+1);
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cublasDcopy(nnmin, r.v, 1, v, mm+1);
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}
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#endif
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}
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@ -2369,9 +2471,9 @@ void NRMat<double>::diagonalset(const NRVec<double> &r) {
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******************************************************************************/
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template<>
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void NRMat<complex<double> >::diagonalset(const NRVec<complex<double> > &r) {
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int nnmin= nn<=mm?nn:mm;
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#ifdef DEBUG
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if(r.size() != nn) laerror("incompatible vectors int NRMat<complex<double> >::diagonalset(...)");
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if(nn != mm) laerror("NRMat<complex<double> >::diagonalset(...) can be used only for square matrices");
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if(r.size() != nnmin) laerror("incompatible vectors int NRMat<complex<double> >::diagonalset(...)");
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#endif
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SAME_LOC(*this, r);
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copyonwrite();
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@ -2380,13 +2482,13 @@ void NRMat<complex<double> >::diagonalset(const NRVec<complex<double> > &r) {
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if(location == cpu){
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#endif
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#ifdef MATPTR
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for (int i=0; i<nn; i++) v[i][i] = r[i];
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for (int i=0; i<nnmin; i++) v[i][i] = r[i];
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#else
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cblas_zcopy(nn, r.v, 1, v, nn+1);//{int i,j; for (i=j=0; j<nn; ++j, i+=nn+1) v[i] = r[j];}
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cblas_zcopy(nnmin, r.v, 1, v, mm+1);//{int i,j; for (i=j=0; j<nnmin; ++j, i+=mm+1) v[i] = r[j];}
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#endif
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#ifdef CUDALA
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}else{
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cublasZcopy(nn, (cuDoubleComplex*)(r.v), 1, (cuDoubleComplex*)(this->v), 1);
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cublasZcopy(nnmin, (cuDoubleComplex*)(r.v), 1, (cuDoubleComplex*)(this->v), mm+1);
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}
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#endif
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}
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@ -2559,6 +2661,23 @@ NRMat<double>& NRMat<double>::swap_rows(){
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return *this;
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}
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template<>
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NRMat<double>& NRMat<double>::swap_rows(const int i, const int j){
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copyonwrite();
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#ifdef CUDALA
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if(location == cpu){
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#endif
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cblas_dswap(mm, (*this)[i], 1, (*this)[j], 1);
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#ifdef CUDALA
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}else{
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cublasDswap(mm, v + i*(size_t)mm, 1, v + j*mm, 1);
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TEST_CUBLAS("cublasDswap");
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}
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#endif
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return *this;
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}
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/***************************************************************************//**
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* interchange the order of the rows of the current (complex) matrix
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* @return reference to the modified matrix
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@ -2585,6 +2704,23 @@ NRMat<complex<double> >& NRMat<complex<double> >::swap_rows(){
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return *this;
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}
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template<>
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NRMat<complex<double> >& NRMat<complex<double> >::swap_rows(const int i, const int j){
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copyonwrite();
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#ifdef CUDALA
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if(location == cpu){
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#endif
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cblas_zswap(mm, (*this)[i], 1, (*this)[j], 1);
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#ifdef CUDALA
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}else{
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cublasZswap(mm, (cuDoubleComplex*)(v + i*(size_t)mm), 1, (cuDoubleComplex*)(v + j*(size_t)mm), 1);
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TEST_CUBLAS("cublasZswap");
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}
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#endif
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return *this;
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}
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/***************************************************************************//**
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* interchange the order of the rows of the current general matrix of type T
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* for GPU computations, the condition sizeof(T)%sizeof(float) is required
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@ -2643,6 +2779,24 @@ NRMat<double>& NRMat<double>::swap_cols(){
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#endif
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return *this;
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}
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template<>
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NRMat<double>& NRMat<double>::swap_cols(const int i, const int j){
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copyonwrite();
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#ifdef CUDALA
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if(location == cpu){
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#endif
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cblas_dswap(nn, &((*this)(0, i)), mm, &((*this)(0, j)), mm);
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#ifdef CUDALA
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}else{
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cublasDswap(nn, v + i, mm, v + j, mm);
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TEST_CUBLAS("cublasDswap");
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}
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#endif
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return *this;
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}
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/***************************************************************************//**
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* interchange the order of the columns of the current (complex) matrix
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* @return reference to the modified matrix
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@ -2669,6 +2823,23 @@ NRMat<complex<double> >& NRMat<complex<double> >::swap_cols(){
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return *this;
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}
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template<>
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NRMat<complex<double> >& NRMat<complex<double> >::swap_cols(const int i, const int j){
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copyonwrite();
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#ifdef CUDALA
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if(location == cpu){
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#endif
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cblas_zswap(nn, &((*this)(0, i)), mm, &((*this)(0, j)), mm);
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#ifdef CUDALA
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}else{
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cublasZswap(nn, (cuDoubleComplex*)(v + i), mm, (cuDoubleComplex*)(v + j), mm);
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TEST_CUBLAS("cublasZswap");
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}
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#endif
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return *this;
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}
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/***************************************************************************//**
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* interchange the order of the columns of the current general matrix of type T
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* because of the cuBlas implementation, the GPU version requires that
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@ -2704,6 +2875,56 @@ NRMat<T>& NRMat<T>::swap_cols(){
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return *this;
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}
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/*interchange two columns*/
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template<typename T>
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NRMat<T>& NRMat<T>::swap_cols(const int a, const int b){
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T tmp;
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copyonwrite();
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#ifdef CUDALA
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if(location == cpu){
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#endif
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for(register int j=0;j<nn;j++){
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tmp = (*this)(j, a);
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(*this)(j, a) = (*this)(j,b);
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(*this)(j,b) = tmp;
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}
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#ifdef CUDALA
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}else{
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if(sizeof(T)%sizeof(float) != 0) laerror("cpu memcpy alignment problem in NRMat<T>::swap_cols");
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cublasSswap(nn*sizeof(T)/sizeof(float),
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(float *)(v + a), mm*sizeof(T)/sizeof(float),
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(float *)(v + b), mm*sizeof(T)/sizeof(float) );
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TEST_CUBLAS("cublasSswap");
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}
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#endif
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return *this;
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}
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/*interchange two rows*/
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template<typename T>
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NRMat<T>& NRMat<T>::swap_rows(const int a, const int b){
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T tmp;
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copyonwrite();
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#ifdef CUDALA
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if(location == cpu){
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#endif
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for(register int j=0;j<mm;j++){
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tmp = (*this)(a,j);
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(*this)(a,j) = (*this)(b,j);
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(*this)(b,j) = tmp;
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}
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#ifdef CUDALA
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}else{
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if(sizeof(T)%sizeof(float) != 0) laerror("cpu memcpy alignment problem in NRMat<T>::swap_rows");
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cublasSswap(nn*sizeof(T)/sizeof(float),
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(float *)(v + a*mm), sizeof(T)/sizeof(float),
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(float *)(v + b*mm), sizeof(T)/sizeof(float) );
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TEST_CUBLAS("cublasSswap");
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}
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#endif
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return *this;
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}
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/***************************************************************************//**
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* interchange the order of the rows and columns of the current
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* real matrix \f$A\f$ of type T, i.e. perform the operation
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10
mat.h
10
mat.h
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@ -330,6 +330,11 @@ public:
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//! swap the order of the rows and columns of the current matrix
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NRMat & swap_rows_cols();
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// LV - swapping of columns i and j
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NRMat & swap_cols(const int i, const int j);
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// LV - swapping of rows i and j
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NRMat & swap_rows(const int i, const int j);
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//! multiply by sparse matrix
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SparseSMat<T> operator*(const SparseSMat<T> &rhs) const;
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@ -351,6 +356,9 @@ public:
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inline void simplify() {};
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bool issymmetric() const { return 0; };
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const typename LA_traits<T>::normtype nonsymmetry() const;
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const typename LA_traits<T>::normtype nonhermiticity() const;
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#ifndef NO_STRASSEN
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//! Strassen's multiplication (better than \f$\mathacal{O}(n^3)\f$, analogous syntax to \see NRMat<T>::gemm() )
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void strassen(const T beta, const NRMat &a, const char transa, const NRMat &b, const char transb, const T alpha);
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@ -579,7 +587,7 @@ template <typename T>
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NRMat<T>::NRMat(const NRVec<T> &rhs, const int n, const int m, const int offset)
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{
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if (offset < 0 || (size_t)n*m + offset > rhs.nn) laerror("matrix dimensions and offset incompatible with vector length");
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if(offset!=0) std::cout << "dangerous: if the underlying vector is deallocated before the matrix, wrong delete[] will result for nonzero offset!!!\n";
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#ifdef CUDALA
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location=rhs.location;
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#endif
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