Functions
void	dgels_ (const char trans, const int m, const int n, const int nrhs, double a, const int lda, double b, const int ldb, double work, const int lwork, int *info)

void	dgesvd_ (const char jobu, const char jobvt, const int m, const int n, double a, const int lda, double s, double u, const int ldu, double vt, const int ldvt, double work, const int lwork, int info)

void	dsygv_ (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)

void	dsytrf_ (const char uplo, const int n, double a, const int lda, int ipiv, double work, const int lwork, int info)

void	dsytri_ (const char uplo, const int n, double a, const int lda, const int ipiv, double work, int *info)

void	zgeqp3_ (const int m, const int n, std::complex< double > a, const int lda, int jpvt, std::complex< double > tau, std::complex< double > work, const int lwork, double rwork, int info)

void	zgesvd_ (const char jobu, const char jobvt, const int m, const int n, std::complex< double > a, const int lda, double s, std::complex< double > u, const int ldu, std::complex< double > vt, const int ldvt, std::complex< double > work, const int lwork, double rwork, int *info)

void	zgetrf_ (const int m, const int n, std::complex< double > a, const int lda, int ipiv, int info)

void	zgetri_ (const int n, std::complex< double > a, const int lda, const int ipiv, std::complex< double > work, const int lwork, int *info)

void	zheev_ (const char jobz, const char uplo, const int n, std::complex< double > a, const int lda, double w, std::complex< double > work, const int lwork, double rwork, int info)

void	zhegv_ (const int itype, const char jobz, const char uplo, const int n, std::complex< double > a, const int lda, std::complex< double > b, const int ldb, double w, std::complex< double > work, const int lwork, double rwork, int *info)

Detailed Description

Centralized LAPACK declarations for the Q3 codebase.

All LAPACK extern "C" function declarations are collected here to avoid duplication across translation units. Each routine links against the system LAPACK library (e.g., macOS Accelerate or a linked LAPACK build).

Routines included:

zheev_ : complex Hermitian eigensolver (standard)
zhegv_ : complex Hermitian eigensolver (generalized)
dsygv_ : real symmetric eigensolver (generalized)
dgels_ : real least-squares solver
dsytrf_ : real symmetric factorization (Bunch-Kaufman)
dsytri_ : real symmetric matrix inverse from dsytrf_ factors
zgesvd_ : complex singular value decomposition
dgesvd_ : real singular value decomposition
zgeqp3_ : complex QR factorization with column pivoting
zgetrf_ : complex general matrix LU factorization
zgetri_ : complex general matrix inverse from zgetrf_ factors

Function Documentation

◆ dgels_()

void q3::lapack::dgels_	(	const char *	trans,
		const int *	m,
		const int *	n,
		const int *	nrhs,
		double *	a,
		const int *	lda,
		double *	b,
		const int *	ldb,
		double *	work,
		const int *	lwork,
		int *	info
	)

DGELS: Real least-squares solver. Solves overdetermined or underdetermined real linear systems using QR or LQ factorization of A.

Referenced by q3::AndersonMixer::mix_one_component().

◆ dgesvd_()

void q3::lapack::dgesvd_	(	const char *	jobu,
		const char *	jobvt,
		const int *	m,
		const int *	n,
		double *	a,
		const int *	lda,
		double *	s,
		double *	u,
		const int *	ldu,
		double *	vt,
		const int *	ldvt,
		double *	work,
		const int *	lwork,
		int *	info
	)

DGESVD: Real singular value decomposition. Computes the singular value decomposition A = U * Sigma * V**T of a real M-by-N matrix A, optionally computing the left and/or right singular vectors.

◆ dsygv_()

void q3::lapack::dsygv_	(	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
	)

DSYGV: Real symmetric eigensolver (generalized eigenproblem). Solves A * v = lambda * B * v for symmetric A and positive-definite B.

Referenced by q3::NormConservingPlanewaveWavefunctionInitializer::rotate_wavefunctions(), and q3::SerialSubspaceDiagonalizer::solve().

◆ dsytrf_()

void q3::lapack::dsytrf_	(	const char *	uplo,
		const int *	n,
		double *	a,
		const int *	lda,
		int *	ipiv,
		double *	work,
		const int *	lwork,
		int *	info
	)

DSYTRF: Real symmetric matrix factorization (Bunch-Kaufman). Computes the factorization of a real symmetric matrix using the Bunch-Kaufman diagonal pivoting method.

Referenced by q3::BroydenMixer::mix_in_reciprocal_space().

◆ dsytri_()

void q3::lapack::dsytri_	(	const char *	uplo,
		const int *	n,
		double *	a,
		const int *	lda,
		const int *	ipiv,
		double *	work,
		int *	info
	)

DSYTRI: Real symmetric matrix inverse from DSYTRF factors. Computes the inverse of a real symmetric matrix from the Bunch-Kaufman factorization computed by DSYTRF.

Referenced by q3::BroydenMixer::mix_in_reciprocal_space().

◆ zgeqp3_()

void q3::lapack::zgeqp3_	(	const int *	m,
		const int *	n,
		std::complex< double > *	a,
		const int *	lda,
		int *	jpvt,
		std::complex< double > *	tau,
		std::complex< double > *	work,
		const int *	lwork,
		double *	rwork,
		int *	info
	)

ZGEQP3: Complex QR factorization with column pivoting. Computes a QR factorization with column pivoting of a complex M-by-N matrix A: A * P = Q * R, using Level 3 BLAS.

◆ zgesvd_()

void q3::lapack::zgesvd_	(	const char *	jobu,
		const char *	jobvt,
		const int *	m,
		const int *	n,
		std::complex< double > *	a,
		const int *	lda,
		double *	s,
		std::complex< double > *	u,
		const int *	ldu,
		std::complex< double > *	vt,
		const int *	ldvt,
		std::complex< double > *	work,
		const int *	lwork,
		double *	rwork,
		int *	info
	)

ZGESVD: Complex singular value decomposition. Computes the singular value decomposition A = U * Sigma * V**H of a complex M-by-N matrix A, optionally computing the left and/or right singular vectors.

Referenced by q3::SingularValueDecomposition::compute().

◆ zgetrf_()

void q3::lapack::zgetrf_	(	const int *	m,
		const int *	n,
		std::complex< double > *	a,
		const int *	lda,
		int *	ipiv,
		int *	info
	)

ZGETRF: Complex general matrix LU factorization. Computes an LU factorization of a general M-by-N complex matrix A using partial pivoting with row interchanges: A = P * L * U.

◆ zgetri_()

void q3::lapack::zgetri_	(	const int *	n,
		std::complex< double > *	a,
		const int *	lda,
		const int *	ipiv,
		std::complex< double > *	work,
		const int *	lwork,
		int *	info
	)

ZGETRI: Complex general matrix inverse from ZGETRF factors. Computes the inverse of a complex matrix using the LU factorization computed by ZGETRF.

◆ zheev_()

void q3::lapack::zheev_	(	const char *	jobz,
		const char *	uplo,
		const int *	n,
		std::complex< double > *	a,
		const int *	lda,
		double *	w,
		std::complex< double > *	work,
		const int *	lwork,
		double *	rwork,
		int *	info
	)

ZHEEV: Complex Hermitian eigensolver (standard eigenproblem). Computes all eigenvalues and, optionally, eigenvectors of a complex Hermitian matrix A: A * v = lambda * v.

Referenced by q3::apply_hubbard_starting_eigenvalue(), q3::compute_lowdin_transform(), and q3::HermitianEigensolver::solve().

◆ zhegv_()

void q3::lapack::zhegv_	(	const int *	itype,
		const char *	jobz,
		const char *	uplo,
		const int *	n,
		std::complex< double > *	a,
		const int *	lda,
		std::complex< double > *	b,
		const int *	ldb,
		double *	w,
		std::complex< double > *	work,
		const int *	lwork,
		double *	rwork,
		int *	info
	)

ZHEGV: Complex Hermitian eigensolver (generalized eigenproblem). Solves A * v = lambda * B * v for Hermitian A and positive-definite B.