28 #ifndef SCF_GENERAL_HEADER 29 #define SCF_GENERAL_HEADER 60 const char* guessDmatFileName_,
virtual void update_best_fock_so_far()=0
JK::ExchWeights CAM_params
Definition: SCF_general.h:85
void get_invCholFactor_matrix(triangMatrix &invCholFactor_)
Definition: SCF_general.cc:354
double ergo_real
Definition: realtype.h:53
virtual void report_density_difference()=0
virtual void calculate_energy()=0
A structure describing the grid settings.
Definition: grid_params.h:49
ergo_real nuclearEnergy
Definition: SCF_general.h:88
virtual void create_lumo_eigvec_file() const =0
Streaming grid generator.
SCF_general(const Molecule &molecule_, const Molecule &extraCharges_, const BasisInfoStruct &basisInfo_, const BasisInfoStruct &basisInfoDensFit_, 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:42
virtual void output_csr_matrices_for_gao()=0
virtual void disturb_dens_matrix(ergo_real subspaceError)=0
virtual void create_homo_eigvec_file() const =0
const BasisInfoStruct & basisInfoDensFit
Definition: SCF_general.h:73
int noOfElectrons
Definition: SCF_general.h:111
virtual void prepare_stochastic_orbitals()=0
ergo_real energy_of_valence
Definition: SCF_general.h:95
virtual void get_new_density_matrix()=0
void do_SCF_iterations()
Definition: SCF_general.cc:377
ergo_real threshold_integrals_1el
Definition: SCF_general.h:80
Definition: integrals_2el.h:36
const SCF::MatOptions & matOpts
Definition: SCF_general.h:79
virtual void output_density_images()=0
Definition: SCF_statistics.h:47
ergo_real invCholFactor_euclnorm
Definition: SCF_general.h:106
void get_overlap_matrix(symmMatrix &S)
Definition: SCF_general.cc:346
void get_H_core_matrix(symmMatrix &H_core)
Definition: SCF_general.cc:362
virtual void output_sparsity_S_F_D(SCF_statistics &stats)=0
const SCF::Options & scfopts
Definition: SCF_general.h:78
triangMatrix invCholFactor
Definition: SCF_general.h:105
const JK::Params & J_K_params
Definition: SCF_general.h:76
virtual void save_density_as_prevdens()=0
virtual void save_current_fock_as_fprev()=0
virtual void write_density_to_file()=0
Representation of a molecule as a set of nuclei and total charge.
Definition: molecule.h:76
virtual void combine_old_fock_matrices(ergo_real stepLength)=0
virtual void get_error_measure()=0
Definition: SCF_general.h:41
virtual void initialize_homo_lumo_limits()=0
virtual void disturb_dens_matrix_exact(ergo_real subspaceError)=0
Definition: densityfitting.h:37
symmMatrix S_symm
Definition: SCF_general.h:104
virtual void check_params()=0
virtual void clear_error_matrices()=0
Definition: integral_info.h:130
virtual void do_spin_flip(int atomCount)=0
ergo_real energy_2el
Definition: SCF_general.h:90
ergo_real electronicEntropyTerm
Definition: SCF_general.h:98
Contains coefficients needed for quick integral evaluation.
Definition: integral_info.h:81
DensfitData * densfit_data
Definition: SCF_general.h:81
virtual void write_diag_dens_to_file()=0
const IntegralInfo & integralInfo
Definition: SCF_general.h:74
void get_energy(ergo_real &E, ergo_real &E_nuclear)
Definition: SCF_general.cc:370
virtual void create_mtx_files_F(int const scfIter)=0
const BasisInfoStruct & basisInfo
Definition: SCF_general.h:72
virtual void update_subspace_diff()=0
ergo_real energy_reference
Definition: SCF_general.h:96
symmMatrix H_core_Matrix
Definition: SCF_general.h:107
virtual void save_full_matrices_for_matlab()=0
virtual void report_final_results()=0
const Molecule & extraCharges
Definition: SCF_general.h:71
ergo_real errorMeasure
Definition: SCF_general.h:100
SCF_statistics * curr_cycle_stats
Definition: SCF_general.h:113
ergo_real GetEuclideanNormOfMatrix(const symmMatrix &A)
Definition: SCF_general.cc:339
virtual void write_matrices_to_file()=0
virtual void create_mtx_files_D(int const scfIter)=0
Definition: basisinfo.h:111
const Molecule & molecule
Definition: SCF_general.h:70
virtual void get_starting_guess_density()=0
virtual void initialize_matrices()=0
virtual ~SCF_general()
Definition: SCF_general.cc:333
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:102
ergo_real energy_2el_valence
Definition: SCF_general.h:94
virtual void get_FDSminusSDF()=0
virtual void compute_gradient_fixeddens()=0
Definition: diis_general.h:36
const char * guessDmatFileName
Definition: SCF_general.h:75
ergo_real energy
Definition: SCF_general.h:91
virtual void get_2e_part_and_energy()=0
An object respresenting the configuration of the matrix library.
Definition: scf.h:241
virtual void compute_dipole_moment()=0
virtual void add_random_disturbance_to_starting_guess()=0
ergo_real energy_2el_core
Definition: SCF_general.h:93
virtual void add_to_DIIS_list()=0
const Dft::GridParams & gridParams
Definition: SCF_general.h:77
DIISManager * DIIS
Definition: SCF_general.h:109
virtual void create_gabedit_file() const =0
virtual void use_diis_to_get_new_fock_matrix()=0
virtual void disturb_fock_matrix(ergo_real subspaceError)=0