38#ifndef SCF_GENERAL_HEADER
39#define SCF_GENERAL_HEADER
69 const char* guessDmatFileName_,
Routines for getting density matrix from a given Fock matrix.
Class for keeping timings and other statistics related to self-consistent field (SCF) procedure.
Code for setting up basis functions starting from shells.
Definition diis_general.h:48
GetDensFromFock class containing parameters and functions for computing density matrix.
Definition GetDensFromFock.h:57
Contains coefficients needed for quick integral evaluation.
Definition integral_info.h:94
Representation of a molecule as a set of nuclei and total charge.
Definition molecule.h:87
Definition SCF_general.h:52
ergo_real energy_of_valence
Definition SCF_general.h:105
ergo_real curr_subspace_diff
Definition SCF_general.h:112
SCF_statistics * curr_cycle_stats
Definition SCF_general.h:123
virtual void create_mtx_files_F(int const scfIter)=0
void do_SCF_iterations()
Definition SCF_general.cc:531
symmMatrix H_core_Matrix
Definition SCF_general.h:117
virtual void disturb_dens_matrix_exact(ergo_real subspaceError)=0
virtual void save_final_potential()=0
ergo_real GetEuclideanNormOfMatrix(const symmMatrix &A)
Definition SCF_general.cc:493
const char * guessDmatFileName
Definition SCF_general.h:83
virtual void get_error_measure()=0
virtual void report_density_difference()=0
virtual void update_best_fock_so_far()=0
virtual void write_density_to_file()=0
virtual void get_2e_part_and_energy()=0
virtual void output_density_images()=0
virtual void save_full_matrices_for_matlab()=0
virtual void create_gabedit_file() const =0
virtual void use_diis_to_get_new_fock_matrix()=0
virtual void write_matrices_to_file()=0
virtual void calculate_energy()=0
const BasisInfoStruct & basisInfo
Definition SCF_general.h:81
virtual void get_FDSminusSDF()=0
virtual void disturb_dens_matrix(ergo_real subspaceError)=0
void get_H_core_matrix(symmMatrix &H_core)
Definition SCF_general.cc:516
virtual void do_mulliken_pop_stuff()=0
symmMatrix S_symm
Definition SCF_general.h:114
void get_overlap_matrix(symmMatrix &S)
Definition SCF_general.cc:500
ergo_real threshold_integrals_1el
Definition SCF_general.h:88
virtual void disturb_fock_matrix(ergo_real subspaceError)=0
virtual void save_current_fock_as_fprev()=0
virtual void compute_gradient_fixeddens()=0
GetDensFromFock DensFromFock
Definition SCF_general.h:125
const JK::Params & J_K_params
Definition SCF_general.h:84
virtual void clear_error_matrices()=0
ergo_real energy
Definition SCF_general.h:101
virtual void compute_dipole_moment()=0
virtual void add_to_DIIS_list()=0
ergo_real energy_reference
Definition SCF_general.h:106
triangMatrix invCholFactor
Definition SCF_general.h:115
const Molecule & molecule
Definition SCF_general.h:79
int noOfElectrons
Definition SCF_general.h:121
const SCF::Options & scfopts
Definition SCF_general.h:86
virtual void combine_old_fock_matrices(ergo_real stepLength)=0
const Dft::GridParams & gridParams
Definition SCF_general.h:85
virtual void do_spin_flip(int atomCount)=0
virtual void get_starting_guess_density()=0
ergo_real nuclearEnergy
Definition SCF_general.h:98
virtual void initialize_matrices()=0
void get_energy(ergo_real &E, ergo_real &E_nuclear)
Definition SCF_general.cc:524
virtual ~SCF_general()
Definition SCF_general.cc:487
ergo_real energy_2el_valence
Definition SCF_general.h:104
virtual void output_expected_values_pos_operator()=0
virtual void check_params()=0
virtual void create_mtx_files_D(int const scfIter)=0
ergo_real electronicEntropyTerm
Definition SCF_general.h:108
ergo_real invCholFactor_euclnorm
Definition SCF_general.h:116
DIISManager * DIIS
Definition SCF_general.h:119
ergo_real energy_2el
Definition SCF_general.h:100
virtual void add_random_disturbance_to_starting_guess()=0
virtual void update_subspace_diff()=0
int SCF_step
Definition SCF_general.h:95
const Molecule & extraCharges
Definition SCF_general.h:80
virtual void initialize_homo_lumo_limits()=0
JK::ExchWeights CAM_params
Definition SCF_general.h:92
virtual void get_new_density_matrix()=0
void get_invCholFactor_matrix(triangMatrix &invCholFactor_)
Definition SCF_general.cc:508
const IntegralInfo & integralInfo
Definition SCF_general.h:82
virtual void write_diag_dens_to_file()=0
const SCF::MatOptions & matOpts
Definition SCF_general.h:87
virtual void clear_diis_list()=0
virtual void output_sparsity_S_F_D(SCF_statistics &stats)=0
virtual void create_eigenvectors_files() const =0
ergo_real errorMeasure
Definition SCF_general.h:110
virtual void save_density_as_prevdens()=0
ergo_real energy_2el_core
Definition SCF_general.h:103
virtual void report_final_results()=0
Definition SCF_statistics.h:57
General DIISManager class that can be used as a base class in implementations of direct inversion in ...
Streaming grid generator.
Parameters related to integral evaluation.
Class representing a molecule as a set of atoms with assiciated coordinates and charges of the atomic...
double ergo_real
Definition realtype.h:69
Code for classes containing various options related to self-consistent field (SCF) calculations.
Definition basisinfo.h:112
A structure describing the grid settings.
Definition grid_params.h:59
Definition integral_info.h:148
Definition integrals_2el.h:45
An object respresenting the configuration of the matrix library.
Definition scf.h:276
MatrixSymmetric< real, matri > symmMatrix
Definition test_LanczosSeveralLargestEig.cc:69
MatrixTriangular< real, matri > triangMatrix
Definition test_LanczosSeveralLargestEig.cc:70