39 #ifndef TDHF_DYNAMICS_HEADER 40 #define TDHF_DYNAMICS_HEADER Definition: electron_dynamics.h:46
Definition: integrals_2el.h:44
MatrixSymmetric< real, matri > symmMatrix
Definition: test_LanczosSeveralLargestEig.cc:69
Code for setting up basis functions starting from shells.
Representation of a molecule as a set of nuclei and total charge.
Definition: molecule.h:87
Definition: integral_info.h:147
MatrixTriangular< real, matri > triangMatrix
Definition: test_LanczosSeveralLargestEig.cc:70
Contains coefficients needed for quick integral evaluation.
Definition: integral_info.h:93
Code for classes containing various options related to self-consistent field (SCF) calculations...
Parameters related to TDHF electron dynamics.
Definition: basisinfo.h:112
Header file with typedefs for matrix and vector types.
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 ¶ms)
Definition: tdhf_dynamics.cc:354
An object respresenting the configuration of the matrix library.
Definition: scf.h:268