38 #ifndef SCF_GENERAL_HEADER 39 #define SCF_GENERAL_HEADER 69 const char* guessDmatFileName_,
GetDensFromFock class containing parameters and functions for computing density matrix.
Definition: GetDensFromFock.h:56
virtual void update_best_fock_so_far()=0
JK::ExchWeights CAM_params
Definition: SCF_general.h:92
void get_invCholFactor_matrix(triangMatrix &invCholFactor_)
Definition: SCF_general.cc:502
double ergo_real
Definition: realtype.h:69
virtual void report_density_difference()=0
GetDensFromFock DensFromFock
Definition: SCF_general.h:125
virtual void calculate_energy()=0
A structure describing the grid settings.
Definition: grid_params.h:59
ergo_real nuclearEnergy
Definition: SCF_general.h:98
General DIISManager class that can be used as a base class in implementations of direct inversion in ...
Streaming grid generator.
virtual void disturb_dens_matrix(ergo_real subspaceError)=0
int noOfElectrons
Definition: SCF_general.h:121
ergo_real energy_of_valence
Definition: SCF_general.h:105
virtual void get_new_density_matrix()=0
void do_SCF_iterations()
Definition: SCF_general.cc:525
ergo_real threshold_integrals_1el
Definition: SCF_general.h:88
Definition: integrals_2el.h:44
const SCF::MatOptions & matOpts
Definition: SCF_general.h:87
virtual void output_density_images()=0
Definition: SCF_statistics.h:57
ergo_real invCholFactor_euclnorm
Definition: SCF_general.h:116
void get_overlap_matrix(symmMatrix &S)
Definition: SCF_general.cc:494
void get_H_core_matrix(symmMatrix &H_core)
Definition: SCF_general.cc:510
virtual void output_sparsity_S_F_D(SCF_statistics &stats)=0
const SCF::Options & scfopts
Definition: SCF_general.h:86
MatrixSymmetric< real, matri > symmMatrix
Definition: test_LanczosSeveralLargestEig.cc:69
triangMatrix invCholFactor
Definition: SCF_general.h:115
const JK::Params & J_K_params
Definition: SCF_general.h:84
virtual void save_density_as_prevdens()=0
virtual void save_current_fock_as_fprev()=0
Code for setting up basis functions starting from shells.
Class representing a molecule as a set of atoms with assiciated coordinates and charges of the atomic...
virtual void write_density_to_file()=0
Representation of a molecule as a set of nuclei and total charge.
Definition: molecule.h:87
virtual void combine_old_fock_matrices(ergo_real stepLength)=0
virtual void get_error_measure()=0
int SCF_step
Definition: SCF_general.h:95
Definition: SCF_general.h:51
virtual void initialize_homo_lumo_limits()=0
virtual void disturb_dens_matrix_exact(ergo_real subspaceError)=0
symmMatrix S_symm
Definition: SCF_general.h:114
virtual void check_params()=0
virtual void clear_error_matrices()=0
Definition: integral_info.h:147
virtual void do_spin_flip(int atomCount)=0
ergo_real energy_2el
Definition: SCF_general.h:100
ergo_real electronicEntropyTerm
Definition: SCF_general.h:108
MatrixTriangular< real, matri > triangMatrix
Definition: test_LanczosSeveralLargestEig.cc:70
SCF_general(const Molecule &molecule_, const Molecule &extraCharges_, const BasisInfoStruct &basisInfo_, const IntegralInfo &integralInfo_, const char *guessDmatFileName_, const JK::Params &J_K_params_, const Dft::GridParams &gridParams_, const SCF::Options &scfopts, const SCF::MatOptions &matOpts, ergo_real threshold_integrals_1el_input)
Definition: SCF_general.cc:81
Contains coefficients needed for quick integral evaluation.
Definition: integral_info.h:93
virtual void write_diag_dens_to_file()=0
const IntegralInfo & integralInfo
Definition: SCF_general.h:82
void get_energy(ergo_real &E, ergo_real &E_nuclear)
Definition: SCF_general.cc:518
virtual void create_mtx_files_F(int const scfIter)=0
const BasisInfoStruct & basisInfo
Definition: SCF_general.h:81
Code for classes containing various options related to self-consistent field (SCF) calculations...
virtual void update_subspace_diff()=0
virtual void create_eigenvectors_files() const =0
ergo_real energy_reference
Definition: SCF_general.h:106
symmMatrix H_core_Matrix
Definition: SCF_general.h:117
virtual void save_full_matrices_for_matlab()=0
virtual void report_final_results()=0
const Molecule & extraCharges
Definition: SCF_general.h:80
ergo_real errorMeasure
Definition: SCF_general.h:110
SCF_statistics * curr_cycle_stats
Definition: SCF_general.h:123
ergo_real GetEuclideanNormOfMatrix(const symmMatrix &A)
Definition: SCF_general.cc:487
virtual void write_matrices_to_file()=0
virtual void create_mtx_files_D(int const scfIter)=0
Definition: basisinfo.h:112
const Molecule & molecule
Definition: SCF_general.h:79
virtual void get_starting_guess_density()=0
virtual void initialize_matrices()=0
virtual ~SCF_general()
Definition: SCF_general.cc:481
virtual void save_final_potential()=0
virtual void do_mulliken_pop_stuff()=0
virtual void clear_diis_list()=0
ergo_real curr_subspace_diff
Definition: SCF_general.h:112
ergo_real energy_2el_valence
Definition: SCF_general.h:104
virtual void get_FDSminusSDF()=0
virtual void compute_gradient_fixeddens()=0
Definition: diis_general.h:47
const char * guessDmatFileName
Definition: SCF_general.h:83
ergo_real energy
Definition: SCF_general.h:101
virtual void get_2e_part_and_energy()=0
An object respresenting the configuration of the matrix library.
Definition: scf.h:268
virtual void compute_dipole_moment()=0
virtual void add_random_disturbance_to_starting_guess()=0
ergo_real energy_2el_core
Definition: SCF_general.h:103
virtual void add_to_DIIS_list()=0
Parameters related to integral evaluation.
const Dft::GridParams & gridParams
Definition: SCF_general.h:85
DIISManager * DIIS
Definition: SCF_general.h:119
virtual void output_expected_values_pos_operator()=0
virtual void create_gabedit_file() const =0
Class for keeping timings and other statistics related to self-consistent field (SCF) procedure...
virtual void use_diis_to_get_new_fock_matrix()=0
virtual void disturb_fock_matrix(ergo_real subspaceError)=0
Routines for getting density matrix from a given Fock matrix.