naive_response_test.cc File Reference

Tests naive implementation of linear response calculation. More...

#include <stdio.h>
#include <unistd.h>
#include <memory>
#include <limits>
#include "basisinfo.h"
#include "matrix_utilities.h"
#include "integrals_general.h"
#include "integrals_2el_explicit.h"
#include "integral_matrix_wrappers.h"
#include "utilities.h"
#include "densfromf_full.h"
#include "GetDensFromFock.h"

Classes
struct	four_idx_AO_struct

Functions
static void	preparePermutationsHML (const BasisInfoStruct &basisInfo, mat::SizesAndBlocks &sizeBlockInfo, std::vector< int > &permutation, std::vector< int > &inversePermutation, int blockSizeHML)
static void	report_timing (const Util::TimeMeter &tm, const char *s)
void	get_HML_J (const mat::SizesAndBlocks &sizeBlockInfo, const IntegralInfo &integralInfo, const BasisInfoStruct &bis, const std::vector< int > &permutationHML, const symmMatrix &D, symmMatrix &J)
void	get_HML_K (const mat::SizesAndBlocks &sizeBlockInfo, const IntegralInfo &integralInfo, const BasisInfoStruct &bis, const std::vector< int > &permutationHML, const std::vector< int > &inversePermutationHML, symmMatrix &D, symmMatrix &K)
void	get_HML_G_matrix (const mat::SizesAndBlocks &sizeBlockInfo, const IntegralInfo &integralInfo, const BasisInfoStruct &bis, const std::vector< int > &permutationHML, const std::vector< int > &inversePermutationHML, symmMatrix &D, symmMatrix &G)
void	get_HML_dens_matrix (int noOfBasisFuncs, int noOfOccupiedOrbitals, const mat::SizesAndBlocks &sizeBlockInfo, const std::vector< int > &permutationHML, const std::vector< int > &inversePermutationHML, symmMatrix &S, symmMatrix &F, symmMatrix &Dnew)
void	do_HF_HML (int noOfBasisFuncs, int noOfOccupiedOrbitals, const mat::SizesAndBlocks &sizeBlockInfo, const IntegralInfo &integralInfo, const BasisInfoStruct &bis, const std::vector< int > &permutationHML, const std::vector< int > &inversePermutationHML, const symmMatrix &S, const symmMatrix &T, const symmMatrix &V, double nuclearRepulsionEnergy, int noOfIterations, symmMatrix &finalFockMatrix)
static void	get_matrices_A_and_B (int nBasisFuncs, int noOfOccupiedOrbitals, ergo_real *A, ergo_real *B, const ergo_real *eigv, const four_idx_AO_struct *g_MO)
static void	get_all_generalized_eigenvalues (int n, const ergo_real *A_in, const ergo_real *B_in, ergo_real *eigvalList)
int	main (int argc, char *argv[])

Variables
const int	MAX_AOS = 30

Detailed Description

Tests naive implementation of linear response calculation.

Author

Elias Rudberg responsible

Function Documentation

do_HF_HML()

void do_HF_HML	(	int	noOfBasisFuncs,
		int	noOfOccupiedOrbitals,
		const mat::SizesAndBlocks &	sizeBlockInfo,
		const IntegralInfo &	integralInfo,
		const BasisInfoStruct &	bis,
		const std::vector< int > &	permutationHML,
		const std::vector< int > &	inversePermutationHML,
		const symmMatrix &	S,
		const symmMatrix &	T,
		const symmMatrix &	V,
		double	nuclearRepulsionEnergy,
		int	noOfIterations,
		symmMatrix &	finalFockMatrix )

References get_HML_dens_matrix(), get_HML_G_matrix(), and mat::MatrixSymmetric< real, matri >::trace_ab().

Referenced by main().

get_all_generalized_eigenvalues()

void get_all_generalized_eigenvalues ( int n, const ergo_real * A_in, const ergo_real * B_in, ergo_real * eigvalList )

static

References A, B, and mat::ggev().

Referenced by main().

get_HML_dens_matrix()

void get_HML_dens_matrix	(	int	noOfBasisFuncs,
		int	noOfOccupiedOrbitals,
		const mat::SizesAndBlocks &	sizeBlockInfo,
		const std::vector< int > &	permutationHML,
		const std::vector< int > &	inversePermutationHML,
		symmMatrix &	S,
		symmMatrix &	F,
		symmMatrix &	Dnew )

References GetDensFromFock::clean_eigs_intervals(), GetDensFromFock::do_restricted_calculations(), mat::frobNorm, GetDensFromFock::get_dens_from_fock(), GetDensFromFock::get_puri_stats(), mat::right, GetDensFromFock::set_diagonalization_params(), GetDensFromFock::set_gap_expected_lower_bound(), GetDensFromFock::set_general_params(), GetDensFromFock::set_invCholFactor(), GetDensFromFock::set_no_occupied_orbs(), GetDensFromFock::set_purification_limits(), GetDensFromFock::set_purification_maxmul(), GetDensFromFock::set_stopCriterionNormPurification(), GetDensFromFock::set_truncationNormPurification(), GetDensFromFock::set_use_diag_on_error(), GetDensFromFock::set_use_diagonalization(), GetDensFromFock::unset_output_homo_and_lumo_eigenvectors(), GetDensFromFock::unset_purification_create_m_files(), GetDensFromFock::unset_purification_ignore_failure(), GetDensFromFock::unset_purification_use_rand_perturbation_for_alleigsint(), GetDensFromFock::unset_store_all_eigenvalues_to_file(), GetDensFromFock::unset_use_acceleration(), GetDensFromFock::unset_use_diag_on_error_guess(), GetDensFromFock::unset_use_new_stopping_criterion(), and GetDensFromFock::unset_use_purification().

Referenced by do_HF_HML().

get_HML_G_matrix()

void get_HML_G_matrix	(	const mat::SizesAndBlocks &	sizeBlockInfo,
		const IntegralInfo &	integralInfo,
		const BasisInfoStruct &	bis,
		const std::vector< int > &	permutationHML,
		const std::vector< int > &	inversePermutationHML,
		symmMatrix &	D,
		symmMatrix &	G )

References get_HML_J(), and get_HML_K().

Referenced by do_HF_HML().

get_HML_J()

void get_HML_J	(	const mat::SizesAndBlocks &	sizeBlockInfo,
		const IntegralInfo &	integralInfo,
		const BasisInfoStruct &	bis,
		const std::vector< int > &	permutationHML,
		const symmMatrix &	D,
		symmMatrix &	J )

References compute_J_by_boxes_sparse().

Referenced by get_HML_G_matrix().

get_HML_K()

void get_HML_K	(	const mat::SizesAndBlocks &	sizeBlockInfo,
		const IntegralInfo &	integralInfo,
		const BasisInfoStruct &	bis,
		const std::vector< int > &	permutationHML,
		const std::vector< int > &	inversePermutationHML,
		symmMatrix &	D,
		symmMatrix &	K )

References compute_K_by_boxes_sparse().

Referenced by get_HML_G_matrix().

get_matrices_A_and_B()

void get_matrices_A_and_B ( int nBasisFuncs, int noOfOccupiedOrbitals, ergo_real * A, ergo_real * B, const ergo_real * eigv, const four_idx_AO_struct * g_MO )

static

References A, B, and four_idx_AO_struct::x.

Referenced by main().

main()

int main	(	int	argc,
		char *	argv[] )

References A, Molecule::addAtom(), BasisInfoStruct::addBasisfuncsForMolecule(), B, compute_overlap_matrix_sparse(), compute_T_sparse_linear(), compute_V_sparse(), do_2e_integral(), do_HF_HML(), ERGO_DATA_PREFIX, ERGO_SPREFIX, get_all_generalized_eigenvalues(), get_F_orbs(), get_matrices_A_and_B(), Molecule::getAtom(), mat::Params::getMatrixParallelLevel(), Molecule::getNoOfAtoms(), mat::Params::getNProcs(), Molecule::getNuclearRepulsionEnergyQuadratic(), Molecule::getNumberOfElectrons(), BasisInfoStruct::noOfBasisFuncs, preparePermutationsHML(), read_basisset_file(), report_timing(), Molecule::setFromMoleculeFile(), mat::Params::setMatrixParallelLevel(), Molecule::setNetCharge(), mat::Params::setNProcs(), template_blas_fabs(), and four_idx_AO_struct::x.

preparePermutationsHML()

void preparePermutationsHML ( const BasisInfoStruct & basisInfo, mat::SizesAndBlocks & sizeBlockInfo, std::vector< int > & permutation, std::vector< int > & inversePermutation, int blockSizeHML )

static

References getMatrixPermutation(), BasisInfoStruct::noOfBasisFuncs, and prepareMatrixSizesAndBlocks().

Referenced by main().

report_timing()

void report_timing ( const Util::TimeMeter & tm, const char * s )

static

References Util::TimeMeter::get_start_time_wall_seconds(), and Util::TimeMeter::get_wall_seconds().

Referenced by main().

Variable Documentation

MAX_AOS

const int MAX_AOS = 30