tdhf_dynamics.cc File Reference

#include <cstring>
#include "tdhf_dynamics.h"
#include "scf_utils.h"
#include "output.h"
#include "pi.h"
#include "integral_matrix_wrappers.h"
#include "integrals_2el_explicit.h"

Classes
struct	ComplexMatrix
Functions
static void	get_Fock_matrix_in_ort_basis (const BasisInfoStruct &basisInfo, const IntegralInfo &integralInfo, const JK::ExchWeights &CAM_params, const JK::Params &J_K_params, normalMatrix &F_ort, const normalMatrix &D_ort, const triangMatrix &invCholFactor, const symmMatrix &H_core_Matrix, const mat::SizesAndBlocks &size_block_info, const symmMatrix &refFockMatrix, std::vector< int > const &permutationHML, std::vector< int > const &inversePermutationHML, bool realPart)
static void	compute_exp_of_matrix (ComplexMatrix &U, const ComplexMatrix &X, mat::SizesAndBlocks size_block_info, int n, std::vector< int > const &inversePermutationHML)
static void	compute_U_X_Udagger (ComplexMatrix &result, const ComplexMatrix &U, const ComplexMatrix &X, mat::SizesAndBlocks size_block_info)
static void	get_curr_electric_field (ergo_real *electricField, ergo_real t)
static ergo_real	vectorLength (ergo_real x, ergo_real y, ergo_real z)
void	do_tdhf_dynamics (const BasisInfoStruct &basisInfo, const IntegralInfo &integralInfo, const Molecule &molecule, const Molecule &extraCharges, const SCF::MatOptions &matOpts, const JK::ExchWeights &CAM_params, const JK::Params &J_K_params, const symmMatrix &FockMatrix, const symmMatrix &densityMatrix, const symmMatrix &S_symm, const triangMatrix &invCholFactor)

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Function Documentation

static void compute_exp_of_matrix	(	ComplexMatrix &	U,
		const ComplexMatrix &	X,
		mat::SizesAndBlocks	size_block_info,
		int	n,
		std::vector< int > const &	inversePermutationHML
	)		[static]

References ComplexMatrix::initialize(), ComplexMatrix::re, ComplexMatrix::im, ComplexMatrix::copy(), ComplexMatrix::product(), ComplexMatrix::add(), and LOG_AREA_SCF.

Referenced by do_tdhf_dynamics().

static void compute_U_X_Udagger	(	ComplexMatrix &	result,
		const ComplexMatrix &	U,
		const ComplexMatrix &	X,
		mat::SizesAndBlocks	size_block_info
	)		[static]

References ComplexMatrix::initialize(), ComplexMatrix::product(), and ComplexMatrix::do_conjugate().

Referenced by do_tdhf_dynamics().

void do_tdhf_dynamics	(	const BasisInfoStruct &	basisInfo,
		const IntegralInfo &	integralInfo,
		const Molecule &	molecule,
		const Molecule &	extraCharges,
		const SCF::MatOptions &	matOpts,
		const JK::ExchWeights &	CAM_params,
		const JK::Params &	J_K_params,
		const symmMatrix &	FockMatrix,
		const symmMatrix &	densityMatrix,
		const symmMatrix &	S_symm,
		const triangMatrix &	invCholFactor
	)

References do_output(), LOG_CAT_INFO, LOG_AREA_SCF, mat::MatrixBase::resetSizesAndBlocks(), SCF::MatOptions::size_block_info, mat::transpose(), mat::MatrixSymmetric::frob_diff(), compute_operator_matrix_sparse_symm(), SCF::MatOptions::permutationHML, ComplexMatrix::initialize(), ComplexMatrix::im, mat::MatrixBase::clear(), ComplexMatrix::re, get_curr_electric_field(), compute_h_core_matrix_sparse(), LOG_CAT_ERROR, get_Fock_matrix_in_ort_basis(), SCF::MatOptions::inversePermutationHML, ComplexMatrix::copy(), ComplexMatrix::rescale_im(), BasisInfoStruct::noOfBasisFuncs, compute_exp_of_matrix(), compute_U_X_Udagger(), mat::MatrixGeneral::trace_ab(), Molecule::noOfAtoms, Molecule::atoms, Atom::charge, Atom::coords, and vectorLength().

Referenced by SCF_restricted::do_electron_dynamics().

static void get_curr_electric_field	(	ergo_real *	electricField,
		ergo_real	t
	)		[static]

References pi.

Referenced by do_tdhf_dynamics().

static void get_Fock_matrix_in_ort_basis	(	const BasisInfoStruct &	basisInfo,
		const IntegralInfo &	integralInfo,
		const JK::ExchWeights &	CAM_params,
		const JK::Params &	J_K_params,
		normalMatrix &	F_ort,
		const normalMatrix &	D_ort,
		const triangMatrix &	invCholFactor,
		const symmMatrix &	H_core_Matrix,
		const mat::SizesAndBlocks &	size_block_info,
		const symmMatrix &	refFockMatrix,
		std::vector< int > const &	permutationHML,
		std::vector< int > const &	inversePermutationHML,
		bool	realPart
	)		[static]

References do_output(), LOG_CAT_INFO, LOG_AREA_SCF, mat::MatrixBase::resetSizesAndBlocks(), mat::transpose(), compute_J_by_boxes_sparse(), mat::MatrixGeneral::frob(), compute_K_by_boxes_sparse_nosymm(), and mat::MatrixGeneral::frob_diff().

Referenced by do_tdhf_dynamics().

static ergo_real vectorLength	(	ergo_real	x,
		ergo_real	y,
		ergo_real	z
	)		[static]

Referenced by do_tdhf_dynamics().