ergo
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Namespaces | |
namespace | arn |
Classes | |
class | DebugLevelHigh |
class | DebugLevelMedium |
class | DebugLevelLow |
class | Failure |
class | Acceptable |
class | AcceptableMaxIter |
class | FileWritable |
Write and read objects to/from file. More... | |
struct | Gblas |
class | Interval |
struct | DiffMatrix |
struct | ATAMatrix |
struct | TripleMatrix |
struct | CongrTransErrorMatrix |
class | Params |
class | Time |
class | MemUsage |
class | SingletonForTimings |
class | Matrix |
Matrix class and heart of the matrix library. More... | |
class | Matrix< Treal > |
struct | XY |
This proxy expresses the result of multiplication of two objects, of possibly different types, TX and TY. More... | |
struct | XYZ |
This proxy expresses the result of multiplication of three objects, of possibly different types, TX, TY, and TZ. More... | |
struct | XYZpUV |
This proxy expresses the result of multiplication of three objects added to two other multiplied objects. More... | |
struct | Xtrans |
This proxy expresses the result of transposition of an object of type TX. More... | |
struct | XpY |
This proxy expresses the result of addition of two objects, of possibly different types, TX and TY. More... | |
struct | XmY |
This proxy expresses the result of substraction of two objects, of possibly different types, TX and TY. More... | |
class | MatrixBase |
Base class for matrix API. More... | |
class | MatrixGeneral |
Normal matrix. More... | |
class | MatrixHierarchicBase |
Base class for Matrix and Matrix specialization. More... | |
class | MatrixSymmetric |
Symmetric matrix. More... | |
class | MatrixTriangular |
Upper non-unit triangular matrix. More... | |
class | Purification |
class | PuriInfo |
Contains information about a purification process. More... | |
class | PuriStepInfo |
Contains information about the matrix before a purification step and about the step. More... | |
class | PuriStepInfoDebug |
class | PuriStepInfoDebug< Treal, DebugLevelHigh > |
class | SizesAndBlocks |
Describes dimensions of matrix and its blocks on all levels. More... | |
class | TC2 |
Trace correcting purification. More... | |
class | EuclTruncationBase |
class | EuclTruncationSymm |
Truncation of symmetric matrices. More... | |
class | EuclTruncationSymmWithZ |
Truncation of symmetric matrices with Z. More... | |
class | EuclTruncationSymmElementLevel |
Truncation of symmetric matrices at the element level (used for mixed norm truncation) More... | |
class | EuclTruncationGeneral |
Truncation of general matrices. More... | |
class | EuclTruncationCongrTransMeasure |
Truncation of general matrices with impact on matrix triple multiply as error measure. More... | |
class | ValidPtr |
Smart pointer class to control access to object. More... | |
class | Vector |
Vector class. More... | |
class | Vector< Treal > |
class | VectorGeneral |
class | VectorHierarchicBase |
Base class for Vector and Vector specialization. More... | |
Enumerations | |
enum | property { zero, ful } |
enum | normType { frobNorm, euclNorm, mixedNorm } |
enum | side { left, right } |
enum | inchversion { unstable, stable } |
enum | matrix_type { matrix_matr, matrix_symm, matrix_triang } |
Functions | |
template<typename Treal > | |
int | sign (Treal value) |
Sign function returns the sign of the input. | |
template<typename Treal , typename Tfun > | |
Treal | bisection (Tfun const &fun, Treal min, Treal max, Treal const tol) |
Bisection algorithm for root finding. | |
static long int | get_file_size (const char *fileName) |
static void | copy_file (const char *sourceFileName, const char *destFileName) |
template<class T > | |
static void | gemm (const char *ta, const char *tb, const int *n, const int *k, const int *l, const T *alpha, const T *A, const int *lda, const T *B, const int *ldb, const T *beta, T *C, const int *ldc) |
template<class T > | |
static void | pptrf (const char *uplo, const int *n, T *ap, int *info) |
template<class T > | |
static void | spgst (const int *itype, const char *uplo, const int *n, T *ap, const T *bp, int *info) |
template<class T > | |
static void | tptri (const char *uplo, const char *diag, const int *n, T *ap, int *info) |
template<class T > | |
static void | trmm (const char *side, const char *uplo, const char *transa, const char *diag, const int *m, const int *n, const T *alpha, const T *A, const int *lda, T *B, const int *ldb) |
template<class T > | |
static void | sygv (const int *itype, const char *jobz, const char *uplo, const int *n, T *A, const int *lda, T *B, const int *ldb, T *w, T *work, const int *lwork, int *info) |
template<class T > | |
static void | ggev (const char *jobbl, const char *jobvr, const int *n, T *A, const int *lda, T *B, const int *ldb, T *alphar, T *alphai, T *beta, T *vl, const int *ldvl, T *vr, const int *ldvr, T *work, const int *lwork, int *info) |
template<class T > | |
static void | potrf (const char *uplo, const int *n, T *A, const int *lda, int *info) |
template<class T > | |
static void | trtri (const char *uplo, const char *diag, const int *n, T *A, const int *lda, int *info) |
template<class T > | |
static void | syrk (const char *uplo, const char *trans, const int *n, const int *k, const T *alpha, const T *A, const int *lda, const T *beta, T *C, const int *ldc) |
template<class T > | |
static void | symm (const char *side, const char *uplo, const int *m, const int *n, const T *alpha, const T *A, const int *lda, const T *B, const int *ldb, const T *beta, T *C, const int *ldc) |
template<class T > | |
static void | pocon (const char *uplo, const int *n, const T *A, const int *lda, const T *anorm, T *rcond, T *work, int *iwork, int *info) |
template<class T > | |
static void | stevx (const char *jobz, const char *range, const int *n, T *d, T *e, const T *vl, const T *vu, const int *il, const int *iu, const T *abstol, int *m, T *w, T *z, const int *ldz, T *work, int *iwork, int *ifail, int *info) |
template<class T > | |
static void | stevr (const char *jobz, const char *range, const int *n, T *d, T *e, const T *vl, const T *vu, const int *il, const int *iu, const T *abstol, int *m, T *w, T *z, const int *ldz, int *isuppz, T *work, int *lwork, int *iwork, int *liwork, int *info) |
template<class T > | |
static void | syev (const char *jobz, const char *uplo, const int *n, T *a, const int *lda, T *w, T *work, const int *lwork, int *info) |
template<class T > | |
static void | gemv (const char *ta, const int *m, const int *n, const T *alpha, const T *A, const int *lda, const T *x, const int *incx, const T *beta, T *y, const int *incy) |
template<class T > | |
static void | symv (const char *uplo, const int *n, const T *alpha, const T *A, const int *lda, const T *x, const int *incx, const T *beta, T *y, const int *incy) |
template<class T > | |
static void | trmv (const char *uplo, const char *trans, const char *diag, const int *n, const T *A, const int *lda, T *x, const int *incx) |
template<class T > | |
static void | scal (const int *n, const T *da, T *dx, const int *incx) |
template<class T > | |
static T | dot (const int *n, const T *dx, const int *incx, const T *dy, const int *incy) |
template<class T > | |
static void | axpy (const int *n, const T *da, const T *dx, const int *incx, T *dy, const int *incy) |
template<> | |
void | gemm< double > (const char *ta, const char *tb, const int *n, const int *k, const int *l, const double *alpha, const double *A, const int *lda, const double *B, const int *ldb, const double *beta, double *C, const int *ldc) |
template<> | |
void | pptrf< double > (const char *uplo, const int *n, double *ap, int *info) |
template<> | |
void | spgst< double > (const int *itype, const char *uplo, const int *n, double *ap, const double *bp, int *info) |
template<> | |
void | tptri< double > (const char *uplo, const char *diag, const int *n, double *ap, int *info) |
template<> | |
void | trmm< double > (const char *side, const char *uplo, const char *transa, const char *diag, const int *m, const int *n, const double *alpha, const double *A, const int *lda, double *B, const int *ldb) |
template<> | |
void | sygv< double > (const int *itype, const char *jobz, const char *uplo, const int *n, double *A, const int *lda, double *B, const int *ldb, double *w, double *work, const int *lwork, int *info) |
template<> | |
void | ggev< double > (const char *jobbl, const char *jobvr, const int *n, double *A, const int *lda, double *B, const int *ldb, double *alphar, double *alphai, double *beta, double *vl, const int *ldvl, double *vr, const int *ldvr, double *work, const int *lwork, int *info) |
template<> | |
void | potrf< double > (const char *uplo, const int *n, double *A, const int *lda, int *info) |
template<> | |
void | trtri< double > (const char *uplo, const char *diag, const int *n, double *A, const int *lda, int *info) |
template<> | |
void | syrk< double > (const char *uplo, const char *trans, const int *n, const int *k, const double *alpha, const double *A, const int *lda, const double *beta, double *C, const int *ldc) |
template<> | |
void | symm< double > (const char *side, const char *uplo, const int *m, const int *n, const double *alpha, const double *A, const int *lda, const double *B, const int *ldb, const double *beta, double *C, const int *ldc) |
template<> | |
void | pocon< double > (const char *uplo, const int *n, const double *A, const int *lda, const double *anorm, double *rcond, double *work, int *iwork, int *info) |
template<> | |
void | stevx< double > (const char *jobz, const char *range, const int *n, double *d, double *e, const double *vl, const double *vu, const int *il, const int *iu, const double *abstol, int *m, double *w, double *z, const int *ldz, double *work, int *iwork, int *ifail, int *info) |
template<> | |
void | stevr< double > (const char *jobz, const char *range, const int *n, double *d, double *e, const double *vl, const double *vu, const int *il, const int *iu, const double *abstol, int *m, double *w, double *z, const int *ldz, int *isuppz, double *work, int *lwork, int *iwork, int *liwork, int *info) |
template<> | |
void | syev< double > (const char *jobz, const char *uplo, const int *n, double *a, const int *lda, double *w, double *work, const int *lwork, int *info) |
template<> | |
void | gemv< double > (const char *ta, const int *m, const int *n, const double *alpha, const double *A, const int *lda, const double *x, const int *incx, const double *beta, double *y, const int *incy) |
template<> | |
void | symv< double > (const char *uplo, const int *n, const double *alpha, const double *A, const int *lda, const double *x, const int *incx, const double *beta, double *y, const int *incy) |
template<> | |
void | trmv< double > (const char *uplo, const char *trans, const char *diag, const int *n, const double *A, const int *lda, double *x, const int *incx) |
template<> | |
void | scal< double > (const int *n, const double *da, double *dx, const int *incx) |
template<> | |
double | dot< double > (const int *n, const double *dx, const int *incx, const double *dy, const int *incy) |
template<> | |
void | axpy< double > (const int *n, const double *da, const double *dx, const int *incx, double *dy, const int *incy) |
template<> | |
void | gemm< float > (const char *ta, const char *tb, const int *n, const int *k, const int *l, const float *alpha, const float *A, const int *lda, const float *B, const int *ldb, const float *beta, float *C, const int *ldc) |
template<> | |
void | pptrf< float > (const char *uplo, const int *n, float *ap, int *info) |
template<> | |
void | spgst< float > (const int *itype, const char *uplo, const int *n, float *ap, const float *bp, int *info) |
template<> | |
void | tptri< float > (const char *uplo, const char *diag, const int *n, float *ap, int *info) |
template<> | |
void | trmm< float > (const char *side, const char *uplo, const char *transa, const char *diag, const int *m, const int *n, const float *alpha, const float *A, const int *lda, float *B, const int *ldb) |
template<> | |
void | sygv< float > (const int *itype, const char *jobz, const char *uplo, const int *n, float *A, const int *lda, float *B, const int *ldb, float *w, float *work, const int *lwork, int *info) |
template<> | |
void | ggev< float > (const char *jobbl, const char *jobvr, const int *n, float *A, const int *lda, float *B, const int *ldb, float *alphar, float *alphai, float *beta, float *vl, const int *ldvl, float *vr, const int *ldvr, float *work, const int *lwork, int *info) |
template<> | |
void | potrf< float > (const char *uplo, const int *n, float *A, const int *lda, int *info) |
template<> | |
void | trtri< float > (const char *uplo, const char *diag, const int *n, float *A, const int *lda, int *info) |
template<> | |
void | syrk< float > (const char *uplo, const char *trans, const int *n, const int *k, const float *alpha, const float *A, const int *lda, const float *beta, float *C, const int *ldc) |
template<> | |
void | symm< float > (const char *side, const char *uplo, const int *m, const int *n, const float *alpha, const float *A, const int *lda, const float *B, const int *ldb, const float *beta, float *C, const int *ldc) |
template<> | |
void | pocon< float > (const char *uplo, const int *n, const float *A, const int *lda, const float *anorm, float *rcond, float *work, int *iwork, int *info) |
template<> | |
void | stevx< float > (const char *jobz, const char *range, const int *n, float *d, float *e, const float *vl, const float *vu, const int *il, const int *iu, const float *abstol, int *m, float *w, float *z, const int *ldz, float *work, int *iwork, int *ifail, int *info) |
template<> | |
void | stevr< float > (const char *jobz, const char *range, const int *n, float *d, float *e, const float *vl, const float *vu, const int *il, const int *iu, const float *abstol, int *m, float *w, float *z, const int *ldz, int *isuppz, float *work, int *lwork, int *iwork, int *liwork, int *info) |
template<> | |
void | syev< float > (const char *jobz, const char *uplo, const int *n, float *a, const int *lda, float *w, float *work, const int *lwork, int *info) |
template<> | |
void | gemv< float > (const char *ta, const int *m, const int *n, const float *alpha, const float *A, const int *lda, const float *x, const int *incx, const float *beta, float *y, const int *incy) |
template<> | |
void | symv< float > (const char *uplo, const int *n, const float *alpha, const float *A, const int *lda, const float *x, const int *incx, const float *beta, float *y, const int *incy) |
template<> | |
void | trmv< float > (const char *uplo, const char *trans, const char *diag, const int *n, const float *A, const int *lda, float *x, const int *incx) |
template<> | |
void | scal< float > (const int *n, const float *da, float *dx, const int *incx) |
template<> | |
void | axpy< float > (const int *n, const float *da, const float *dx, const int *incx, float *dy, const int *incy) |
template<class Treal > | |
static void | fulltopacked (const Treal *full, Treal *packed, const int size) |
template<class Treal > | |
static void | packedtofull (const Treal *packed, Treal *full, const int size) |
template<class Treal > | |
static void | tripackedtofull (const Treal *packed, Treal *full, const int size) |
template<class Treal > | |
static void | trifulltofull (Treal *trifull, const int size) |
template<class Treal > | |
static Treal | maxdiff (const Treal *f1, const Treal *f2, int size) |
template<class Treal > | |
static Treal | maxdiff_tri (const Treal *f1, const Treal *f2, int size) |
template<class Treal > | |
static Treal | frobdiff (const Treal *f1, const Treal *f2, int size) |
template<typename Treal , typename Trealonfile > | |
static void | fileread (Treal *ptr, int size, FILE *file) |
template<typename Treal , typename Tmatrix > | |
static void | read_matrix (Tmatrix &A, char const *const matrixPath, int const size) |
template<typename Treal , typename Trealonfile , typename Tmatrix > | |
static void | read_sparse_matrix (Tmatrix &A, char const *const rowPath, char const *const colPath, char const *const valPath, int const nval) |
template<typename Treal > | |
static void | read_xyz (Treal *x, Treal *y, Treal *z, char *atomsPath, int const natoms, int const size) |
template<typename Treal > | |
Interval< Treal > | sqrtInt (Interval< Treal > const &other) |
template<typename Treal > | |
std::ostream & | operator<< (std::ostream &s, Interval< Treal > const &in) |
template<typename Tmatrix , typename Treal > | |
Interval< Treal > | euclIfSmall (Tmatrix const &M, Treal const requestedAbsAccuracy, Treal const requestedRelAccuracy, Treal const maxAbsVal, typename Tmatrix::VectorType *const eVecPtr=0) |
Returns interval containing the Euclidean norm of the matrix M. | |
normType | getNormType (const char *normStr) |
std::string | getNormTypeString (normType nType) |
template<typename Treal > | |
static Treal | getRelPrecision () |
template<> | |
long double | getRelPrecision< long double > () |
template<> | |
double | getRelPrecision< double > () |
template<> | |
float | getRelPrecision< float > () |
template<typename TX > | |
Xtrans< TX > | transpose (TX const &A) |
Transposition. | |
template<typename TX > | |
Xtrans< TX > | transpose (const Xtrans< TX > &xtrans) |
Transposition. | |
template<typename TX , typename TY > | |
XY< TX, TY > | operator* (Xtrans< TX > const &trAA, Xtrans< TY > const &trBB) |
Multiplication of two transposition proxys holding objects of type TX and TY respectively. | |
template<typename TX , typename TY > | |
XY< TX, TY > | operator* (TX const &AA, Xtrans< TY > const &trBB) |
Multiplication of an object of type TX with a tranposition proxy holding an object of type TY. | |
template<typename TX , typename TY > | |
XY< TX, TY > | operator* (Xtrans< TX > const &trAA, TY const &BB) |
Multiplication of a tranposition proxy holding an object of type TX with an object of type TY. | |
template<typename TX , typename TY > | |
XY< TX, TY > | operator* (TX const &AA, TY const &BB) |
Multiplication of an object of type TX with an object of type TY. | |
template<typename TX , typename TY , typename TZ > | |
XYZ< TX, TY, TZ > | operator* (XY< TX, TY > const &AB, Xtrans< TZ > const &trCC) |
Multiplication of a multiplication proxy XY with a transposition proxy Xtrans. | |
template<typename TX , typename TY , typename TZ > | |
XYZ< TX, TY, TZ > | operator* (XY< TX, TY > const &AB, TZ const &CC) |
Multiplication of a multiplication proxy XY with an object of type TZ. | |
template<typename TX , typename TY , typename TZ , typename TU , typename TV > | |
XYZpUV< TX, TY, TZ, TU, TV > | operator+ (XYZ< TX, TY, TZ > const &ABC, XY< TU, TV > const &DE) |
Addition of two multiplication proxys XYZ and XY. | |
template<typename TX , typename TY > | |
XpY< TX, TY > | operator+ (TX const &AA, TY const &BB) |
Addition of two objects of type TX and TY. | |
template<typename TX , typename TY > | |
XmY< TX, TY > | operator- (TX const &AA, TY const &BB) |
Substraction of two objects of type TX and TY. | |
template<typename Treal , typename Tmatrix > | |
Treal | trace (const XYZ< Treal, MatrixGeneral< Treal, Tmatrix >, MatrixGeneral< Treal, Tmatrix > > &smm) |
template<typename Treal , typename Tmatrix , typename Top > | |
Treal | accumulate (MatrixSymmetric< Treal, Tmatrix > &A, Top &op) |
Performs operation specified in 'op' on all nonzero matrix elements and sums up the result and returns it. | |
template<class Treal , class MAT > | |
void | tc2_extra (MAT &D, const int nshells, const int nsteps, const Treal frob_trunc=0) |
template<class Treal , class MAT > | |
void | tc2_extra_auto (MAT &D, const int nshells, int &nsteps, const Treal frob_trunc, const int maxiter=50) |
template<class Treal , class MAT > | |
void | tc2 (MAT &D, int &iterations, const MAT &H, const int nshells, const Treal trace_error_limit=1e-2, const Treal frob_trunc=0, int *polys=NULL, const int maxiter=100) |
template<class Treal , class MAT > | |
void | tc2_auto (MAT &D, int &iterations, const MAT &H, const int nocc, const Treal frob_trunc=0, int *polys=NULL, const int maxiter=100) |
template<typename Treal , typename Tvector , typename TdebugPolicy > | |
std::ostream & | operator<< (std::ostream &s, PuriStepInfo< Treal, Tvector, TdebugPolicy > const &psi) |
template<class Treal > | |
void | quicksort (const Treal *value, int *index, int low, int high) throw (std::exception) |
template<typename Treal , typename Tvector > | |
Treal | operator* (Xtrans< VectorGeneral< Treal, Tvector > > const &xT, VectorGeneral< Treal, Tvector > const &y) |
transpose(x) * y Scalar (dot) product of two vectors |
Heart of matrix library: MatrixHierarchicBase is the base class both for higher levels in the hierarchic Matrix (first part of this file) and for the specialization at the lowest level (second part of this file). Hence, functionality common to these class templates can be implemented in MatrixHierarchicBase.
The interface: The interface is in MatrixBase.h MatrixSymmetric.h MatrixGeneral.h MatrixTriangular.h.
Functions added to this file will not be visible. They have to be called from the interface classes.
Example usage: Check out API_test.cc
enum mat::inchversion |
enum mat::matrix_type |
enum mat::normType |
enum mat::property |
enum mat::side |
Treal mat::accumulate | ( | MatrixSymmetric< Treal, Tmatrix > & | A, |
Top & | op | ||
) |
Performs operation specified in 'op' on all nonzero matrix elements and sums up the result and returns it.
Referenced by testAccumulation().
static void mat::axpy | ( | const int * | n, |
const T * | da, | ||
const T * | dx, | ||
const int * | incx, | ||
T * | dy, | ||
const int * | incy | ||
) | [inline, static] |
References template_blas_axpy().
Referenced by dft_get_xc(), dft_get_uxc(), mat::Vector::axpy(), and mat::VectorGeneral::operator+=().
void mat::axpy< double > | ( | const int * | n, |
const double * | da, | ||
const double * | dx, | ||
const int * | incx, | ||
double * | dy, | ||
const int * | incy | ||
) | [inline] |
References mat::Gblas::timekeeping, and daxpy_().
void mat::axpy< float > | ( | const int * | n, |
const float * | da, | ||
const float * | dx, | ||
const int * | incx, | ||
float * | dy, | ||
const int * | incy | ||
) | [inline] |
References mat::Gblas::timekeeping, and saxpy_().
Treal mat::bisection | ( | Tfun const & | fun, |
Treal | min, | ||
Treal | max, | ||
Treal const | tol | ||
) |
Bisection algorithm for root finding.
The bisection method finds the root of a function in the interval [min, max], or more precisely the place where the function changes sign. It is assumed that the function only changes sign once in the given interval.
The function is given by a class that has a member function named eval that evaluates the function in the given point.
References sign(), min(), and template_blas_fabs().
Referenced by mat::TC2::fermi_level(), mat::TC2::homo(), and mat::TC2::lumo().
static void mat::copy_file | ( | const char * | sourceFileName, |
const char * | destFileName | ||
) | [static] |
References get_file_size().
Referenced by mat::FileWritable::FileWritable(), and mat::FileWritable::operator=().
static T mat::dot | ( | const int * | n, |
const T * | dx, | ||
const int * | incx, | ||
const T * | dy, | ||
const int * | incy | ||
) | [inline, static] |
References template_blas_dot().
Referenced by dotIsBroken(), mat::Vector::dot(), and operator*().
double mat::dot< double > | ( | const int * | n, |
const double * | dx, | ||
const int * | incx, | ||
const double * | dy, | ||
const int * | incy | ||
) | [inline] |
References mat::Gblas::timekeeping, and ddot_().
Interval<Treal> mat::euclIfSmall | ( | Tmatrix const & | M, |
Treal const | requestedAbsAccuracy, | ||
Treal const | requestedRelAccuracy, | ||
Treal const | maxAbsVal, | ||
typename Tmatrix::VectorType *const | eVecPtr = 0 |
||
) |
Returns interval containing the Euclidean norm of the matrix M.
If it is smaller than 'maxAbsVal' it is computed with the 'requestedAccuracy'. If the norm is larger than 'maxAbsVal', the returned interval is based on the Frobenius norm.
References mat::arn::LanczosLargestMagnitudeEig::setAbsTol(), mat::arn::LanczosLargestMagnitudeEig::setRelTol(), mat::arn::LanczosLargestMagnitudeEigIfSmall::run(), mat::arn::LanczosLargestMagnitudeEigIfSmall::largestMagEigIsSmall(), mat::arn::LanczosLargestMagnitudeEig::getLargestMagnitudeEigPair(), mat::arn::LanczosLargestMagnitudeEig::getLargestMagnitudeEig(), and template_blas_fabs().
Referenced by mat::MatrixSymmetric::eucl_diff(), mat::MatrixSymmetric::euclDiffIfSmall(), mat::EuclTruncationBase::run(), mat::EuclTruncationSymm::euclIfSmall(), mat::EuclTruncationSymmWithZ::euclIfSmall(), mat::EuclTruncationGeneral::euclIfSmall(), and mat::EuclTruncationCongrTransMeasure::euclIfSmall().
static void mat::fileread | ( | Treal * | ptr, |
int | size, | ||
FILE * | file | ||
) | [static] |
static Treal mat::frobdiff | ( | const Treal * | f1, |
const Treal * | f2, | ||
int | size | ||
) | [static] |
References template_blas_sqrt().
static void mat::fulltopacked | ( | const Treal * | full, |
Treal * | packed, | ||
const int | size | ||
) | [static] |
static void mat::gemm | ( | const char * | ta, |
const char * | tb, | ||
const int * | n, | ||
const int * | k, | ||
const int * | l, | ||
const T * | alpha, | ||
const T * | A, | ||
const int * | lda, | ||
const T * | B, | ||
const int * | ldb, | ||
const T * | beta, | ||
T * | C, | ||
const int * | ldc | ||
) | [inline, static] |
References template_blas_gemm().
Referenced by getrho_blocked_lda(), getrho_blocked_gga(), XCDistributorLdaBlas::distribute(), XCDistributorGgaBlas::distribute(), benchmark_mm(), mainFun(), mat::Matrix::gemm(), mat::Matrix::symm(), mat::Matrix::syrk(), mat::Matrix::sysq(), mat::Matrix::ssmm(), mat::Matrix::ssmm_upper_tr_only(), mat::Matrix::trmm(), mat::Matrix::gemm_upper_tr_only(), mat::Matrix::sytr_upper_tr_only(), mat::Matrix::trmm_upper_tr_only(), mat::Matrix::syInch(), mat::Matrix< Treal >::gemm(), mat::MatrixGeneral::operator=(), mat::MatrixGeneral::operator+=(), main(), multiply_matrices_general(), and multiply2matrices().
void mat::gemm< double > | ( | const char * | ta, |
const char * | tb, | ||
const int * | n, | ||
const int * | k, | ||
const int * | l, | ||
const double * | alpha, | ||
const double * | A, | ||
const int * | lda, | ||
const double * | B, | ||
const int * | ldb, | ||
const double * | beta, | ||
double * | C, | ||
const int * | ldc | ||
) | [inline] |
References A, B, mat::Gblas::timekeeping, and dgemm_().
void mat::gemm< float > | ( | const char * | ta, |
const char * | tb, | ||
const int * | n, | ||
const int * | k, | ||
const int * | l, | ||
const float * | alpha, | ||
const float * | A, | ||
const int * | lda, | ||
const float * | B, | ||
const int * | ldb, | ||
const float * | beta, | ||
float * | C, | ||
const int * | ldc | ||
) | [inline] |
References A, B, mat::Gblas::timekeeping, and sgemm_().
static void mat::gemv | ( | const char * | ta, |
const int * | m, | ||
const int * | n, | ||
const T * | alpha, | ||
const T * | A, | ||
const int * | lda, | ||
const T * | x, | ||
const int * | incx, | ||
const T * | beta, | ||
T * | y, | ||
const int * | incy | ||
) | [inline, static] |
References template_blas_gemv().
Referenced by mainFun(), mat::Vector::gemv(), mat::Vector::symv(), mat::Vector::trmv(), mat::VectorGeneral::operator=(), and mat::VectorGeneral::operator+=().
void mat::gemv< double > | ( | const char * | ta, |
const int * | m, | ||
const int * | n, | ||
const double * | alpha, | ||
const double * | A, | ||
const int * | lda, | ||
const double * | x, | ||
const int * | incx, | ||
const double * | beta, | ||
double * | y, | ||
const int * | incy | ||
) | [inline] |
References A, mat::Gblas::timekeeping, and dgemv_().
void mat::gemv< float > | ( | const char * | ta, |
const int * | m, | ||
const int * | n, | ||
const float * | alpha, | ||
const float * | A, | ||
const int * | lda, | ||
const float * | x, | ||
const int * | incx, | ||
const float * | beta, | ||
float * | y, | ||
const int * | incy | ||
) | [inline] |
References A, mat::Gblas::timekeeping, and sgemv_().
static long int mat::get_file_size | ( | const char * | fileName | ) | [static] |
Referenced by copy_file().
normType mat::getNormType | ( | const char * | normStr | ) |
std::string mat::getNormTypeString | ( | normType | nType | ) |
References euclNorm, frobNorm, and mixedNorm.
Referenced by get_dens_from_fock_sparse(), mat::PuriInfo::mInfo(), and SCF_restricted::get_new_density_matrix().
static Treal mat::getRelPrecision | ( | ) | [inline, static] |
double mat::getRelPrecision< double > | ( | ) | [inline] |
float mat::getRelPrecision< float > | ( | ) | [inline] |
long double mat::getRelPrecision< long double > | ( | ) | [inline] |
static void mat::ggev | ( | const char * | jobbl, |
const char * | jobvr, | ||
const int * | n, | ||
T * | A, | ||
const int * | lda, | ||
T * | B, | ||
const int * | ldb, | ||
T * | alphar, | ||
T * | alphai, | ||
T * | beta, | ||
T * | vl, | ||
const int * | ldvl, | ||
T * | vr, | ||
const int * | ldvr, | ||
T * | work, | ||
const int * | lwork, | ||
int * | info | ||
) | [inline, static] |
References template_lapack_ggev().
Referenced by LR::EigenSolver::getResidual().
void mat::ggev< double > | ( | const char * | jobbl, |
const char * | jobvr, | ||
const int * | n, | ||
double * | A, | ||
const int * | lda, | ||
double * | B, | ||
const int * | ldb, | ||
double * | alphar, | ||
double * | alphai, | ||
double * | beta, | ||
double * | vl, | ||
const int * | ldvl, | ||
double * | vr, | ||
const int * | ldvr, | ||
double * | work, | ||
const int * | lwork, | ||
int * | info | ||
) | [inline] |
References A, B, mat::Gblas::timekeeping, and dggev_().
void mat::ggev< float > | ( | const char * | jobbl, |
const char * | jobvr, | ||
const int * | n, | ||
float * | A, | ||
const int * | lda, | ||
float * | B, | ||
const int * | ldb, | ||
float * | alphar, | ||
float * | alphai, | ||
float * | beta, | ||
float * | vl, | ||
const int * | ldvl, | ||
float * | vr, | ||
const int * | ldvr, | ||
float * | work, | ||
const int * | lwork, | ||
int * | info | ||
) | [inline] |
References A, B, mat::Gblas::timekeeping, and sggev_().
static Treal mat::maxdiff | ( | const Treal * | f1, |
const Treal * | f2, | ||
int | size | ||
) | [static] |
References template_blas_fabs().
Referenced by mainFun(), and read_sparse_matrix().
static Treal mat::maxdiff_tri | ( | const Treal * | f1, |
const Treal * | f2, | ||
int | size | ||
) | [static] |
References template_blas_fabs().
Referenced by mainFun().
XY<TX, TY> mat::operator* | ( | Xtrans< TX > const & | trAA, |
Xtrans< TY > const & | trBB | ||
) | [inline] |
Multiplication of two transposition proxys holding objects of type TX and TY respectively.
Returns multiplication proxy XY.
XY<TX, TY> mat::operator* | ( | TX const & | AA, |
Xtrans< TY > const & | trBB | ||
) | [inline] |
Multiplication of an object of type TX with a tranposition proxy holding an object of type TY.
Returns multiplication proxy XY.
XY<TX, TY> mat::operator* | ( | Xtrans< TX > const & | trAA, |
TY const & | BB | ||
) | [inline] |
Multiplication of a tranposition proxy holding an object of type TX with an object of type TY.
Returns multiplication proxy XY.
XY<TX, TY> mat::operator* | ( | TX const & | AA, |
TY const & | BB | ||
) | [inline] |
Multiplication of an object of type TX with an object of type TY.
Returns multiplication proxy XY.
XYZ<TX, TY, TZ> mat::operator* | ( | XY< TX, TY > const & | AB, |
Xtrans< TZ > const & | trCC | ||
) | [inline] |
XYZ<TX, TY, TZ> mat::operator* | ( | XY< TX, TY > const & | AB, |
TZ const & | CC | ||
) | [inline] |
Treal mat::operator* | ( | Xtrans< VectorGeneral< Treal, Tvector > > const & | xT, |
VectorGeneral< Treal, Tvector > const & | y | ||
) |
transpose(x) * y Scalar (dot) product of two vectors
References dot().
XYZpUV<TX, TY, TZ, TU, TV> mat::operator+ | ( | XYZ< TX, TY, TZ > const & | ABC, |
XY< TU, TV > const & | DE | ||
) | [inline] |
XpY<TX, TY> mat::operator+ | ( | TX const & | AA, |
TY const & | BB | ||
) | [inline] |
Addition of two objects of type TX and TY.
XmY<TX, TY> mat::operator- | ( | TX const & | AA, |
TY const & | BB | ||
) | [inline] |
Substraction of two objects of type TX and TY.
std::ostream& mat::operator<< | ( | std::ostream & | s, |
PuriStepInfo< Treal, Tvector, TdebugPolicy > const & | psi | ||
) |
References mat::PuriStepInfo::getTraceX(), mat::PuriStepInfo::getTraceX2(), mat::PuriStepInfo::getPoly(), mat::PuriStepInfo::getActualThresh(), mat::PuriStepInfo::getEigInterval(), mat::PuriStepInfo::getCorrectOccupation(), mat::PuriStepInfo::getXmX2EuclNorm(), mat::PuriStepInfo::getN0(), mat::PuriStepInfo::getN1(), mat::PuriStepInfo::getHomo(), mat::PuriStepInfo::getLumo(), mat::PuriStepInfo::getNnzX(), and mat::PuriStepInfo::getNnzX2().
std::ostream& mat::operator<< | ( | std::ostream & | s, |
Interval< Treal > const & | in | ||
) |
References mat::Interval::empty(), mat::Interval::low(), and mat::Interval::upp().
static void mat::packedtofull | ( | const Treal * | packed, |
Treal * | full, | ||
const int | size | ||
) | [static] |
Referenced by mainFun().
static void mat::pocon | ( | const char * | uplo, |
const int * | n, | ||
const T * | A, | ||
const int * | lda, | ||
const T * | anorm, | ||
T * | rcond, | ||
T * | work, | ||
int * | iwork, | ||
int * | info | ||
) | [inline, static] |
References template_lapack_pocon().
void mat::pocon< double > | ( | const char * | uplo, |
const int * | n, | ||
const double * | A, | ||
const int * | lda, | ||
const double * | anorm, | ||
double * | rcond, | ||
double * | work, | ||
int * | iwork, | ||
int * | info | ||
) | [inline] |
References A, mat::Gblas::timekeeping, and dpocon_().
void mat::pocon< float > | ( | const char * | uplo, |
const int * | n, | ||
const float * | A, | ||
const int * | lda, | ||
const float * | anorm, | ||
float * | rcond, | ||
float * | work, | ||
int * | iwork, | ||
int * | info | ||
) | [inline] |
References A, mat::Gblas::timekeeping, and spocon_().
static void mat::potrf | ( | const char * | uplo, |
const int * | n, | ||
T * | A, | ||
const int * | lda, | ||
int * | info | ||
) | [inline, static] |
References template_lapack_potrf().
Referenced by mat::Matrix< Treal >::inch().
void mat::potrf< double > | ( | const char * | uplo, |
const int * | n, | ||
double * | A, | ||
const int * | lda, | ||
int * | info | ||
) | [inline] |
References A, mat::Gblas::timekeeping, and dpotrf_().
void mat::potrf< float > | ( | const char * | uplo, |
const int * | n, | ||
float * | A, | ||
const int * | lda, | ||
int * | info | ||
) | [inline] |
References A, mat::Gblas::timekeeping, and spotrf_().
static void mat::pptrf | ( | const char * | uplo, |
const int * | n, | ||
T * | ap, | ||
int * | info | ||
) | [inline, static] |
References template_lapack_pptrf().
Referenced by mainFun().
void mat::pptrf< double > | ( | const char * | uplo, |
const int * | n, | ||
double * | ap, | ||
int * | info | ||
) | [inline] |
References mat::Gblas::timekeeping, and dpptrf_().
void mat::pptrf< float > | ( | const char * | uplo, |
const int * | n, | ||
float * | ap, | ||
int * | info | ||
) | [inline] |
References mat::Gblas::timekeeping, and spptrf_().
void mat::quicksort | ( | const Treal * | value, |
int * | index, | ||
int | low, | ||
int | high | ||
) | throw (std::exception) |
static void mat::read_matrix | ( | Tmatrix & | A, |
char const *const | matrixPath, | ||
int const | size | ||
) | [static] |
static void mat::read_sparse_matrix | ( | Tmatrix & | A, |
char const *const | rowPath, | ||
char const *const | colPath, | ||
char const *const | valPath, | ||
int const | nval | ||
) | [static] |
References maxdiff(), and template_blas_fabs().
static void mat::read_xyz | ( | Treal * | x, |
Treal * | y, | ||
Treal * | z, | ||
char * | atomsPath, | ||
int const | natoms, | ||
int const | size | ||
) | [static] |
References input().
static void mat::scal | ( | const int * | n, |
const T * | da, | ||
T * | dx, | ||
const int * | incx | ||
) | [inline, static] |
References template_blas_scal().
Referenced by mat::Vector< Treal >::operator*=().
void mat::scal< double > | ( | const int * | n, |
const double * | da, | ||
double * | dx, | ||
const int * | incx | ||
) | [inline] |
References mat::Gblas::timekeeping, and dscal_().
void mat::scal< float > | ( | const int * | n, |
const float * | da, | ||
float * | dx, | ||
const int * | incx | ||
) | [inline] |
References mat::Gblas::timekeeping, and sscal_().
int mat::sign | ( | Treal | value | ) | [inline] |
Sign function returns the sign of the input.
1 for positive, -1 for negative and 0 for zero.
Referenced by get_1e_density_matrix(), get_2e_density_matrix(), and bisection().
static void mat::spgst | ( | const int * | itype, |
const char * | uplo, | ||
const int * | n, | ||
T * | ap, | ||
const T * | bp, | ||
int * | info | ||
) | [inline, static] |
References template_lapack_spgst().
void mat::spgst< double > | ( | const int * | itype, |
const char * | uplo, | ||
const int * | n, | ||
double * | ap, | ||
const double * | bp, | ||
int * | info | ||
) | [inline] |
References mat::Gblas::timekeeping, and dspgst_().
void mat::spgst< float > | ( | const int * | itype, |
const char * | uplo, | ||
const int * | n, | ||
float * | ap, | ||
const float * | bp, | ||
int * | info | ||
) | [inline] |
References mat::Gblas::timekeeping, and sspgst_().
Interval<Treal> mat::sqrtInt | ( | Interval< Treal > const & | other | ) |
References mat::Interval::empty(), mat::Interval::low(), template_blas_sqrt(), and mat::Interval::upp().
Referenced by mat::PuriStepInfo::improveHomoLumo().
static void mat::stevr | ( | const char * | jobz, |
const char * | range, | ||
const int * | n, | ||
T * | d, | ||
T * | e, | ||
const T * | vl, | ||
const T * | vu, | ||
const int * | il, | ||
const int * | iu, | ||
const T * | abstol, | ||
int * | m, | ||
T * | w, | ||
T * | z, | ||
const int * | ldz, | ||
int * | isuppz, | ||
T * | work, | ||
int * | lwork, | ||
int * | iwork, | ||
int * | liwork, | ||
int * | info | ||
) | [inline, static] |
References template_lapack_stevr().
Referenced by mat::arn::MatrixTridiagSymmetric::getEigsByIndex().
void mat::stevr< double > | ( | const char * | jobz, |
const char * | range, | ||
const int * | n, | ||
double * | d, | ||
double * | e, | ||
const double * | vl, | ||
const double * | vu, | ||
const int * | il, | ||
const int * | iu, | ||
const double * | abstol, | ||
int * | m, | ||
double * | w, | ||
double * | z, | ||
const int * | ldz, | ||
int * | isuppz, | ||
double * | work, | ||
int * | lwork, | ||
int * | iwork, | ||
int * | liwork, | ||
int * | info | ||
) | [inline] |
References mat::Gblas::timekeeping, and dstevr_().
void mat::stevr< float > | ( | const char * | jobz, |
const char * | range, | ||
const int * | n, | ||
float * | d, | ||
float * | e, | ||
const float * | vl, | ||
const float * | vu, | ||
const int * | il, | ||
const int * | iu, | ||
const float * | abstol, | ||
int * | m, | ||
float * | w, | ||
float * | z, | ||
const int * | ldz, | ||
int * | isuppz, | ||
float * | work, | ||
int * | lwork, | ||
int * | iwork, | ||
int * | liwork, | ||
int * | info | ||
) | [inline] |
References mat::Gblas::timekeeping, and sstevr_().
static void mat::stevx | ( | const char * | jobz, |
const char * | range, | ||
const int * | n, | ||
T * | d, | ||
T * | e, | ||
const T * | vl, | ||
const T * | vu, | ||
const int * | il, | ||
const int * | iu, | ||
const T * | abstol, | ||
int * | m, | ||
T * | w, | ||
T * | z, | ||
const int * | ldz, | ||
T * | work, | ||
int * | iwork, | ||
int * | ifail, | ||
int * | info | ||
) | [inline, static] |
References template_lapack_stevx().
Referenced by mat::arn::MatrixTridiagSymmetric::getEigsByInterval(), and mat::arn::MatrixTridiagSymmetric::getEigsByIndex().
void mat::stevx< double > | ( | const char * | jobz, |
const char * | range, | ||
const int * | n, | ||
double * | d, | ||
double * | e, | ||
const double * | vl, | ||
const double * | vu, | ||
const int * | il, | ||
const int * | iu, | ||
const double * | abstol, | ||
int * | m, | ||
double * | w, | ||
double * | z, | ||
const int * | ldz, | ||
double * | work, | ||
int * | iwork, | ||
int * | ifail, | ||
int * | info | ||
) | [inline] |
References mat::Gblas::timekeeping, and dstevx_().
void mat::stevx< float > | ( | const char * | jobz, |
const char * | range, | ||
const int * | n, | ||
float * | d, | ||
float * | e, | ||
const float * | vl, | ||
const float * | vu, | ||
const int * | il, | ||
const int * | iu, | ||
const float * | abstol, | ||
int * | m, | ||
float * | w, | ||
float * | z, | ||
const int * | ldz, | ||
float * | work, | ||
int * | iwork, | ||
int * | ifail, | ||
int * | info | ||
) | [inline] |
References mat::Gblas::timekeeping, and sstevx_().
static void mat::syev | ( | const char * | jobz, |
const char * | uplo, | ||
const int * | n, | ||
T * | a, | ||
const int * | lda, | ||
T * | w, | ||
T * | work, | ||
const int * | lwork, | ||
int * | info | ||
) | [inline, static] |
References template_lapack_syev().
Referenced by get_eigs(), get_Lowdin_orbitals(), get_largest_eigenvalue(), and mat::PuriStepInfoDebug< Treal, DebugLevelHigh >::computeExactValues().
void mat::syev< double > | ( | const char * | jobz, |
const char * | uplo, | ||
const int * | n, | ||
double * | a, | ||
const int * | lda, | ||
double * | w, | ||
double * | work, | ||
const int * | lwork, | ||
int * | info | ||
) | [inline] |
References mat::Gblas::timekeeping, and dsyev_().
void mat::syev< float > | ( | const char * | jobz, |
const char * | uplo, | ||
const int * | n, | ||
float * | a, | ||
const int * | lda, | ||
float * | w, | ||
float * | work, | ||
const int * | lwork, | ||
int * | info | ||
) | [inline] |
References mat::Gblas::timekeeping, and ssyev_().
static void mat::sygv | ( | const int * | itype, |
const char * | jobz, | ||
const char * | uplo, | ||
const int * | n, | ||
T * | A, | ||
const int * | lda, | ||
T * | B, | ||
const int * | ldb, | ||
T * | w, | ||
T * | work, | ||
const int * | lwork, | ||
int * | info | ||
) | [inline, static] |
References template_lapack_sygv().
Referenced by get_F_orbs(), and LR::LRSolver::setE2diag().
void mat::sygv< double > | ( | const int * | itype, |
const char * | jobz, | ||
const char * | uplo, | ||
const int * | n, | ||
double * | A, | ||
const int * | lda, | ||
double * | B, | ||
const int * | ldb, | ||
double * | w, | ||
double * | work, | ||
const int * | lwork, | ||
int * | info | ||
) | [inline] |
References A, B, mat::Gblas::timekeeping, and dsygv_().
void mat::sygv< float > | ( | const int * | itype, |
const char * | jobz, | ||
const char * | uplo, | ||
const int * | n, | ||
float * | A, | ||
const int * | lda, | ||
float * | B, | ||
const int * | ldb, | ||
float * | w, | ||
float * | work, | ||
const int * | lwork, | ||
int * | info | ||
) | [inline] |
References A, B, mat::Gblas::timekeeping, and ssygv_().
static void mat::symm | ( | const char * | side, |
const char * | uplo, | ||
const int * | m, | ||
const int * | n, | ||
const T * | alpha, | ||
const T * | A, | ||
const int * | lda, | ||
const T * | B, | ||
const int * | ldb, | ||
const T * | beta, | ||
T * | C, | ||
const int * | ldc | ||
) | [inline, static] |
References template_blas_symm().
Referenced by getrho_blocked_lda(), mainFun(), mat::Matrix::symm(), mat::Matrix::sysq(), mat::Matrix::ssmm(), mat::Matrix::ssmm_upper_tr_only(), mat::Matrix::sytr_upper_tr_only(), mat::Matrix< Treal >::symm(), mat::MatrixGeneral::operator=(), and mat::MatrixGeneral::operator+=().
void mat::symm< double > | ( | const char * | side, |
const char * | uplo, | ||
const int * | m, | ||
const int * | n, | ||
const double * | alpha, | ||
const double * | A, | ||
const int * | lda, | ||
const double * | B, | ||
const int * | ldb, | ||
const double * | beta, | ||
double * | C, | ||
const int * | ldc | ||
) | [inline] |
References A, B, mat::Gblas::timekeeping, and dsymm_().
void mat::symm< float > | ( | const char * | side, |
const char * | uplo, | ||
const int * | m, | ||
const int * | n, | ||
const float * | alpha, | ||
const float * | A, | ||
const int * | lda, | ||
const float * | B, | ||
const int * | ldb, | ||
const float * | beta, | ||
float * | C, | ||
const int * | ldc | ||
) | [inline] |
References A, B, mat::Gblas::timekeeping, and ssymm_().
static void mat::symv | ( | const char * | uplo, |
const int * | n, | ||
const T * | alpha, | ||
const T * | A, | ||
const int * | lda, | ||
const T * | x, | ||
const int * | incx, | ||
const T * | beta, | ||
T * | y, | ||
const int * | incy | ||
) | [inline, static] |
References template_blas_symv().
Referenced by mainFun(), mat::Vector::symv(), mat::VectorGeneral::operator=(), and mat::VectorGeneral::operator+=().
void mat::symv< double > | ( | const char * | uplo, |
const int * | n, | ||
const double * | alpha, | ||
const double * | A, | ||
const int * | lda, | ||
const double * | x, | ||
const int * | incx, | ||
const double * | beta, | ||
double * | y, | ||
const int * | incy | ||
) | [inline] |
References A, mat::Gblas::timekeeping, and dsymv_().
void mat::symv< float > | ( | const char * | uplo, |
const int * | n, | ||
const float * | alpha, | ||
const float * | A, | ||
const int * | lda, | ||
const float * | x, | ||
const int * | incx, | ||
const float * | beta, | ||
float * | y, | ||
const int * | incy | ||
) | [inline] |
References A, mat::Gblas::timekeeping, and ssymv_().
static void mat::syrk | ( | const char * | uplo, |
const char * | trans, | ||
const int * | n, | ||
const int * | k, | ||
const T * | alpha, | ||
const T * | A, | ||
const int * | lda, | ||
const T * | beta, | ||
T * | C, | ||
const int * | ldc | ||
) | [inline, static] |
References template_blas_syrk().
Referenced by mainFun(), mat::Matrix::syrk(), mat::Matrix::sysq(), mat::MatrixSymmetric::operator=(), and mat::MatrixSymmetric::operator+=().
void mat::syrk< double > | ( | const char * | uplo, |
const char * | trans, | ||
const int * | n, | ||
const int * | k, | ||
const double * | alpha, | ||
const double * | A, | ||
const int * | lda, | ||
const double * | beta, | ||
double * | C, | ||
const int * | ldc | ||
) | [inline] |
References A, mat::Gblas::timekeeping, and dsyrk_().
void mat::syrk< float > | ( | const char * | uplo, |
const char * | trans, | ||
const int * | n, | ||
const int * | k, | ||
const float * | alpha, | ||
const float * | A, | ||
const int * | lda, | ||
const float * | beta, | ||
float * | C, | ||
const int * | ldc | ||
) | [inline] |
References A, mat::Gblas::timekeeping, and ssyrk_().
void mat::tc2 | ( | MAT & | D, |
int & | iterations, | ||
const MAT & | H, | ||
const int | nshells, | ||
const Treal | trace_error_limit = 1e-2 , |
||
const Treal | frob_trunc = 0 , |
||
int * | polys = NULL , |
||
const int | maxiter = 100 |
||
) |
References template_blas_fabs().
void mat::tc2_auto | ( | MAT & | D, |
int & | iterations, | ||
const MAT & | H, | ||
const int | nocc, | ||
const Treal | frob_trunc = 0 , |
||
int * | polys = NULL , |
||
const int | maxiter = 100 |
||
) |
References template_blas_sqrt(), and template_blas_fabs().
void mat::tc2_extra | ( | MAT & | D, |
const int | nshells, | ||
const int | nsteps, | ||
const Treal | frob_trunc = 0 |
||
) |
void mat::tc2_extra_auto | ( | MAT & | D, |
const int | nshells, | ||
int & | nsteps, | ||
const Treal | frob_trunc, | ||
const int | maxiter = 50 |
||
) |
static void mat::tptri | ( | const char * | uplo, |
const char * | diag, | ||
const int * | n, | ||
T * | ap, | ||
int * | info | ||
) | [inline, static] |
References template_lapack_tptri().
Referenced by mainFun().
void mat::tptri< double > | ( | const char * | uplo, |
const char * | diag, | ||
const int * | n, | ||
double * | ap, | ||
int * | info | ||
) | [inline] |
References mat::Gblas::timekeeping, and dtptri_().
void mat::tptri< float > | ( | const char * | uplo, |
const char * | diag, | ||
const int * | n, | ||
float * | ap, | ||
int * | info | ||
) | [inline] |
References mat::Gblas::timekeeping, and stptri_().
Treal mat::trace | ( | const XYZ< Treal, MatrixGeneral< Treal, Tmatrix >, MatrixGeneral< Treal, Tmatrix > > & | smm | ) |
References mat::MatrixGeneral::trace_ab(), and mat::MatrixGeneral::trace_aTb().
Referenced by get_dens_from_cmo_FermiDiracDistr(), get_dens_from_fock_sparse(), mat::Matrix::trace(), and template_lapack_lasq2().
Xtrans<TX> mat::transpose | ( | TX const & | A | ) | [inline] |
Transposition.
Returns a transposition proxy of an object of type TX.
Referenced by get_dens_from_fock_sparse(), mainFun(), mat::arn::Lanczos::step(), mat::arn::LanczosLargestMagnitudeEig< Treal, Tmatrix, Tvector >::rerun(), mat::ATAMatrix::matVecProd(), mat::TripleMatrix::matVecProd(), mat::CongrTransErrorMatrix::matVecProd(), mat::Matrix::transpose(), mat::Matrix::symToNosym(), mat::Matrix::ssmm(), mat::MatrixBase< Treal, Tmatrix >::operator=(), mat::MatrixGeneral< ergo_real, Matri >::operator=(), SCF_general::SCF_general(), SCF_restricted::get_2e_part_and_energy(), SCF_restricted::transform_with_invChol(), SCF_unrestricted::get_2e_part_and_energy(), Jworker::ComputeMatrix(), Kworker::ComputeMatrix(), Vxc_worker::ComputeMatrix(), get_Fock_matrix_in_ort_basis(), ComplexMatrix::do_conjugate(), do_tdhf_dynamics(), main(), and load_density_and_project_sparse().
Xtrans<TX> mat::transpose | ( | const Xtrans< TX > & | xtrans | ) | [inline] |
Transposition.
Returns a transposition proxy of an object of type Xtrans<TX>. Only for correct treatment of repeated transposition, e.g. transpose(transpose(A))
static void mat::trifulltofull | ( | Treal * | trifull, |
const int | size | ||
) | [static] |
Referenced by mat::Matrix< Treal >::inch().
static void mat::tripackedtofull | ( | const Treal * | packed, |
Treal * | full, | ||
const int | size | ||
) | [static] |
Referenced by mainFun().
static void mat::trmm | ( | const char * | side, |
const char * | uplo, | ||
const char * | transa, | ||
const char * | diag, | ||
const int * | m, | ||
const int * | n, | ||
const T * | alpha, | ||
const T * | A, | ||
const int * | lda, | ||
T * | B, | ||
const int * | ldb | ||
) | [inline, static] |
References template_blas_trmm().
Referenced by mainFun(), mat::Matrix::trmm(), mat::Matrix::sytr_upper_tr_only(), mat::Matrix::trmm_upper_tr_only(), mat::Matrix::syInch(), and mat::MatrixGeneral::operator=().
void mat::trmm< double > | ( | const char * | side, |
const char * | uplo, | ||
const char * | transa, | ||
const char * | diag, | ||
const int * | m, | ||
const int * | n, | ||
const double * | alpha, | ||
const double * | A, | ||
const int * | lda, | ||
double * | B, | ||
const int * | ldb | ||
) | [inline] |
References A, B, mat::Gblas::timekeeping, and dtrmm_().
void mat::trmm< float > | ( | const char * | side, |
const char * | uplo, | ||
const char * | transa, | ||
const char * | diag, | ||
const int * | m, | ||
const int * | n, | ||
const float * | alpha, | ||
const float * | A, | ||
const int * | lda, | ||
float * | B, | ||
const int * | ldb | ||
) | [inline] |
References A, B, mat::Gblas::timekeeping, and strmm_().
static void mat::trmv | ( | const char * | uplo, |
const char * | trans, | ||
const char * | diag, | ||
const int * | n, | ||
const T * | A, | ||
const int * | lda, | ||
T * | x, | ||
const int * | incx | ||
) | [inline, static] |
References template_blas_trmv().
Referenced by mainFun(), mat::Vector::trmv(), and mat::VectorGeneral::operator=().
void mat::trmv< double > | ( | const char * | uplo, |
const char * | trans, | ||
const char * | diag, | ||
const int * | n, | ||
const double * | A, | ||
const int * | lda, | ||
double * | x, | ||
const int * | incx | ||
) | [inline] |
References A, mat::Gblas::timekeeping, and dtrmv_().
void mat::trmv< float > | ( | const char * | uplo, |
const char * | trans, | ||
const char * | diag, | ||
const int * | n, | ||
const float * | A, | ||
const int * | lda, | ||
float * | x, | ||
const int * | incx | ||
) | [inline] |
References A, mat::Gblas::timekeeping, and strmv_().
static void mat::trtri | ( | const char * | uplo, |
const char * | diag, | ||
const int * | n, | ||
T * | A, | ||
const int * | lda, | ||
int * | info | ||
) | [inline, static] |
References template_lapack_trtri().
Referenced by mat::Matrix< Treal >::inch().
void mat::trtri< double > | ( | const char * | uplo, |
const char * | diag, | ||
const int * | n, | ||
double * | A, | ||
const int * | lda, | ||
int * | info | ||
) | [inline] |
References A, mat::Gblas::timekeeping, and dtrtri_().
void mat::trtri< float > | ( | const char * | uplo, |
const char * | diag, | ||
const int * | n, | ||
float * | A, | ||
const int * | lda, | ||
int * | info | ||
) | [inline] |
References A, mat::Gblas::timekeeping, and strtri_().