#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, const ED::Params &params)

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::add(), ComplexMatrix::copy(), ComplexMatrix::im, ComplexMatrix::initialize(), LOG_AREA_SCF, Util::TimeMeter::print(), ComplexMatrix::product(), and ComplexMatrix::re.

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

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,
		const ED::Params &	params
	)

References Atom::charge, mat::MatrixBase< Treal, Tmatrix >::clear(), compute_exp_of_matrix(), compute_h_core_matrix_sparse(), compute_operator_matrix_sparse_symm(), compute_U_X_Udagger(), Atom::coords, ComplexMatrix::copy(), do_output(), mat::MatrixSymmetric< Treal, Tmatrix >::frob_diff(), get_curr_electric_field(), get_Fock_matrix_in_ort_basis(), Molecule::getAtom(), Molecule::getNoOfAtoms(), ComplexMatrix::im, ComplexMatrix::initialize(), SCF::MatOptions::inversePermutationHML, LOG_AREA_SCF, LOG_CAT_ERROR, LOG_CAT_INFO, ED::Params::max_time, BasisInfoStruct::noOfBasisFuncs, SCF::MatOptions::permutationHML, Util::TimeMeter::print(), ComplexMatrix::re, ComplexMatrix::rescale_im(), mat::MatrixBase< Treal, Tmatrix >::resetSizesAndBlocks(), SCF::MatOptions::size_block_info, ED::Params::timestep, mat::MatrixGeneral< Treal, Tmatrix >::trace_ab(), mat::transpose(), and vectorLength().

Referenced by es_run().

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 compute_J_by_boxes_sparse(), compute_K_by_boxes_sparse_nosymm(), do_output(), mat::MatrixGeneral< Treal, Tmatrix >::frob(), mat::MatrixGeneral< Treal, Tmatrix >::frob_diff(), LOG_AREA_SCF, LOG_CAT_INFO, Util::TimeMeter::print(), mat::MatrixBase< Treal, Tmatrix >::resetSizesAndBlocks(), and mat::transpose().

Referenced by do_tdhf_dynamics().

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

static

Referenced by do_tdhf_dynamics().

Classes

Functions

Function Documentation