39#ifndef GETDENSFROMFOCKHEADER
40#define GETDENSFROMFOCKHEADER
81 std::string checkpoint_path,
181 std::vector<generalVector> &eigVecUNOCCref,
182 std::vector<generalVector> &eigVecOCCref,
183 std::vector<ergo_real> &eigValUNOCCref,
184 std::vector<ergo_real> &eigValOCCref
251 assert(leavesSizeMax_ >= 1);
252 assert(blocksize_ >= 1);
284 assert(noOfOccupiedOrbs_ >= 0);
296 assert(invCholFactor_euclnorm_ >= 0);
302 assert(gap_expected_lower_bound_ >= 0);
310 assert(purification_maxmul_ > 0);
311 maxMul = purification_maxmul_;
466 assert(electronicTemperature_ >= 0);
554 std::string eigenvectors_iterative_method_,
556 int eigensolver_maxiter_,
557 int use_prev_vector_as_initial_guess_,
558 int try_eigv_on_next_iteration_if_fail_)
560 assert(eigenvectors_method_ ==
"square" || eigenvectors_method_ ==
"projection");
563 assert(eigenvectors_iterative_method_ ==
"power" || eigenvectors_iterative_method_ ==
"lanczos");
569 if (use_prev_vector_as_initial_guess_ > 0)
577 if (try_eigv_on_next_iteration_if_fail_ > 0)
590 if (puri_compute_eigv_in_each_iteration_ > 0)
599 if (run_shift_and_square_method_on_F_ > 0)
static const bool BOOL_FALSE
Definition GetDensFromFock.h:64
void set_use_prev_vector_as_initial_guess()
Definition GetDensFromFock.h:456
int get_use_diagonalization() const
Definition GetDensFromFock.h:360
std::vector< generalVector > eigVecOCC
Definition GetDensFromFock.h:724
ergo_real eigensolver_accuracy
The accuracy for the eigenvalue problem solver.
Definition GetDensFromFock.h:685
int jump_over_X_iter_proj_method
Parameter used in the projection method for computing eigenvectors.
Definition GetDensFromFock.h:650
void get_eigs_F_ort_prev(intervalType &homoInterval_F_ort_prev_, intervalType &lumoInterval_F_ort_prev_) const
Definition GetDensFromFock.h:539
int get_output_homo_and_lumo_eigenvectors() const
Definition GetDensFromFock.h:337
void set_stopCriterionNormPurification(mat::normType const stopCriterionNormPurification_)
Set stopping criterion norm used in the recursive expansion.
Definition GetDensFromFock.h:272
int number_of_occupied_eigenvectors
Number of occupied eigenvectors to compute.
Definition GetDensFromFock.h:644
void set_subspaceErrorLimit(ergo_real subspaceErrorLimit_)
Set maximum allowed error in invariant subspaces of the density matrix.
Definition GetDensFromFock.h:491
int get_use_diag_on_error() const
Definition GetDensFromFock.h:384
const char * filenameeigVecHOMO
Definition GetDensFromFock.h:733
const char * filenameF_ort_prev
Definition GetDensFromFock.h:731
mat::SizesAndBlocks matrixSizesAndBlocks
Information about HML matrix block sizes etc.
Definition GetDensFromFock.h:710
int get_puri_compute_eigv_in_each_iteration()
Definition GetDensFromFock.h:430
void set_output_homo_and_lumo_eigenvectors()
Definition GetDensFromFock.h:339
const char * filenameeigVecLUMO
Definition GetDensFromFock.h:732
void set_purification_create_m_files()
Definition GetDensFromFock.h:330
int n
System size.
Definition GetDensFromFock.h:689
void set_cht_matrix_params(const int leavesSizeMax_, const int blocksize_)
Definition GetDensFromFock.h:247
ergo_real subspaceErrorLimit
Tolerated error in the occupied subspace as measured by the sinus of the largest canonical angle.
Definition GetDensFromFock.h:631
void get_eigs_Fprev(intervalType &homoInterval_Finput_, intervalType &lumoInterval_Finput_) const
Definition GetDensFromFock.h:523
void set_purification_maxmul(ergo_real purification_maxmul_)
Set maximum allowed number of iterations in recursive expansion.
Definition GetDensFromFock.h:308
int get_save_permuted_F_matrix_in_bin()
Definition GetDensFromFock.h:421
void set_purification_ignore_failure()
Definition GetDensFromFock.h:347
ergo_real get_eigvalueErrorLimit() const
Definition GetDensFromFock.h:546
bool use_rand_perturbation_for_alleigsint
Apply a random perturbation to (try to) improve the convergence speed of Lanczos calculation of extre...
Definition GetDensFromFock.h:663
void set_use_diagonalization()
Definition GetDensFromFock.h:362
void unset_purification_use_rand_perturbation_for_alleigsint()
Definition GetDensFromFock.h:357
bool use_prev_vector_as_initial_guess
Use eigenvector from the previous SCF cycle as an initial guess in this cycle.
Definition GetDensFromFock.h:652
void unset_use_diagonalization()
Definition GetDensFromFock.h:364
ergo_real resultEntropyTerm
Definition GetDensFromFock.h:721
std::vector< generalVector > eigVecUNOCC
Definition GetDensFromFock.h:725
void set_store_all_eigenvalues_to_file()
Definition GetDensFromFock.h:416
int number_of_unoccupied_eigenvectors
Number of unoccupied eigenvectors to compute.
Definition GetDensFromFock.h:646
static const bool BOOL_TRUE
Definition GetDensFromFock.h:63
std::map< std::string, double > puri_stats
Definition GetDensFromFock.h:722
void set_generate_figures(std::string str="")
Plot figures from the recursive expansion.
Definition GetDensFromFock.h:220
std::vector< ergo_real > eigValOCC
Definition GetDensFromFock.h:726
void set_no_occupied_orbs(int noOfOccupiedOrbs_)
Definition GetDensFromFock.h:282
int eigensolver_maxiter
Maximum number of iterations for the eigenvalue problem solver.
Definition GetDensFromFock.h:687
bool store_all_eigenvalues_to_file
Store eigenvalues to the file when doing diagonalization.
Definition GetDensFromFock.h:619
bool use_diag_on_error
Flag to fall back on diagonalization if purification fails.
Definition GetDensFromFock.h:637
int get_use_purification() const
Definition GetDensFromFock.h:368
intervalType lumoInterval_F_ort_prev
Definition GetDensFromFock.h:719
std::string stats_prefix
Prefix to be added to statistics files.
Definition GetDensFromFock.h:671
void unset_try_eigv_on_next_iteration_if_fail()
Definition GetDensFromFock.h:450
void set_use_new_stopping_criterion()
Definition GetDensFromFock.h:409
const char * filenameD_ort_prev
Definition GetDensFromFock.h:735
void compute_eigenvectors_extra(int puri_compute_eigv_in_each_iteration_, int run_shift_and_square_method_on_F_)
Definition GetDensFromFock.h:588
bool plot_puri_results
Plot results of the purification from this function call.
Definition GetDensFromFock.h:673
std::string eigenvectors_iterative_method
Iterative method for computing eigenvectors: power or lanczos.
Definition GetDensFromFock.h:683
void unset_puri_compute_eigv_in_each_iteration()
Definition GetDensFromFock.h:434
void do_restricted_calculations()
Definition GetDensFromFock.h:276
void unset_use_acceleration()
Definition GetDensFromFock.h:404
GetDensFromFock()
Definition GetDensFromFock.h:88
void get_computed_eigenpairs(std::vector< generalVector > &eigVecUNOCCref, std::vector< generalVector > &eigVecOCCref, std::vector< ergo_real > &eigValUNOCCref, std::vector< ergo_real > &eigValOCCref)
Definition GetDensFromFock.h:180
void unset_use_prev_vector_as_initial_guess()
Definition GetDensFromFock.h:458
void set_stats_prefix(std::string stats_prefix_)
Definition GetDensFromFock.h:394
void unset_use_diag_on_error()
Definition GetDensFromFock.h:388
static const std::string NA_STRING
Definition GetDensFromFock.h:61
void set_invCholFactor(triangMatrix const &invCholFactor_, ergo_real invCholFactor_euclnorm_)
Definition GetDensFromFock.h:292
bool use_diag_on_error_guess
Definition GetDensFromFock.h:638
int get_run_shift_and_square_method_on_F()
Definition GetDensFromFock.h:438
void set_use_diag_on_error()
Definition GetDensFromFock.h:386
void set_eigvalueErrorLimit(ergo_real eigvalueErrorLimit_)
Set maximum allowed error in eigenvalues of the density matrix.
Definition GetDensFromFock.h:485
void compute_eigenvectors(std::string eigenvectors_method_, std::string eigenvectors_iterative_method_, ergo_real eigensolver_accuracy_, int eigensolver_maxiter_, int use_prev_vector_as_initial_guess_, int try_eigv_on_next_iteration_if_fail_)
Definition GetDensFromFock.h:553
symmMatrix overlapMatrix
Overlap matrix (written to file)
Definition GetDensFromFock.h:696
void set_purification_use_rand_perturbation_for_alleigsint()
Definition GetDensFromFock.h:355
bool run_shift_and_square_method_on_F
(for comparison) Run shift_and_square method to get eigenvectors of the matrix F for various shifts.
Definition GetDensFromFock.h:656
int leavesSizeMax
Information about leavesSizeMax and blocksize for CHTMatrix.
Definition GetDensFromFock.h:712
void do_unrestricted_calculations()
Definition GetDensFromFock.h:279
const char * filenameinvCholFactor
Definition GetDensFromFock.h:736
void clean_eigs_intervals()
Set bounds for HOMO and LUMO eigenvalues to -/+ inf, thus remove any known bounds.
Definition GetDensFromFock.h:196
bool use_new_stopping_criterion
Use new parameterless stopping criterion.
Definition GetDensFromFock.h:679
void set_eigs_F_ort_prev(intervalType &homoInterval_F_ort_prev_, intervalType &lumoInterval_F_ort_prev_)
Definition GetDensFromFock.h:532
ergo_real gap_expected_lower_bound
Expected lower bound for the gap to be used in early iterations.
Definition GetDensFromFock.h:627
bool puri_compute_eigv_in_each_iteration
Compute eigenvectors in each iteration of the recursive expansion.
Definition GetDensFromFock.h:654
void create_checkpoint(symmMatrix &Finput, symmMatrix &F_ort_prev, generalVector *eigVecLUMO, generalVector *eigVecHOMO, std::string IDstr)
Function save all needed data to files in order to repeat recursive expansion in a desired SCF cycle ...
Definition GetDensFromFock.cc:1020
void unset_run_shift_and_square_method_on_F()
Definition GetDensFromFock.h:442
int get_use_new_stopping_criterion() const
Definition GetDensFromFock.h:407
mat::normType stopCriterionNormPurification
Norm to be used for stopping criterion.
Definition GetDensFromFock.h:706
const char * file_for_basic_types
Definition GetDensFromFock.h:737
void unset_stats_prefix()
Definition GetDensFromFock.h:396
int maxMul
Maximum allowed number of matrix multiplications in the purification.
Definition GetDensFromFock.h:708
void unset_SCF_step()
Definition GetDensFromFock.h:214
void clean_puri_stats()
Definition GetDensFromFock.h:288
static const int UNDEF_VALUE_UINT
Definition GetDensFromFock.h:60
void set_use_purification()
Definition GetDensFromFock.h:370
bool output_homo_and_lumo_eigenvectors
Compute homo and lumo eigenvectors and write them to the file.
Definition GetDensFromFock.h:642
bool save_permuted_F_matrix_in_bin
Save sparse matrix F into bin file in the current permutation of rows and columns.
Definition GetDensFromFock.h:659
intervalType lumoInterval_Finput
Definition GetDensFromFock.h:716
void set_general_params(const int n_, mat::SizesAndBlocks const &matrixSizesAndBlocks_)
Definition GetDensFromFock.h:238
void set_puri_eig_acc_factor_for_guess(ergo_real puri_eig_acc_factor_for_guess_)
Set puri_eig_acc_factor_for_guess parameter.
Definition GetDensFromFock.h:499
const char * filenameOverlap
Definition GetDensFromFock.h:734
ergo_real get_puri_eig_acc_factor_for_guess() const
Definition GetDensFromFock.h:550
void set_diagonalization_params(ergo_real electronicTemperature_, symmMatrix &overlapMatrix_)
Definition GetDensFromFock.h:462
int SCF_step
Definition GetDensFromFock.h:611
void set_projection_method_params(int go_back, int step)
Definition GetDensFromFock.h:320
void set_run_shift_and_square_method_on_F()
Definition GetDensFromFock.h:440
int get_use_acceleration() const
Definition GetDensFromFock.h:400
int go_back_X_iter_proj_method
Parameter used in the projection method for computing eigenvectors.
Definition GetDensFromFock.h:648
std::vector< ergo_real > eigValUNOCC
Definition GetDensFromFock.h:727
int get_use_rand_perturbation_for_alleigsint() const
Definition GetDensFromFock.h:353
std::string get_stats_prefix() const
Definition GetDensFromFock.h:392
void unset_purification_ignore_failure()
Definition GetDensFromFock.h:349
bool use_purification
Flag to turn on purification.
Definition GetDensFromFock.h:617
void set_overlapMatrix(symmMatrix &overlapMatrix_)
Definition GetDensFromFock.h:470
void unset_use_purification()
Definition GetDensFromFock.h:372
bool create_m_files
Flag to create m-files with information about the purification process.
Definition GetDensFromFock.h:640
bool use_acceleration
Use acceleration in the purification.
Definition GetDensFromFock.h:677
void set_gap_expected_lower_bound(ergo_real gap_expected_lower_bound_)
Definition GetDensFromFock.h:300
void unset_use_new_stopping_criterion()
Definition GetDensFromFock.h:411
triangMatrix invCholFactor
Inverse Cholesky factor (written to file)
Definition GetDensFromFock.h:700
void unset_purification_create_m_files()
Definition GetDensFromFock.h:332
ergo_real puri_eig_acc_factor_for_guess
With this number will be multiplied the tolerated deviation of eigenvalues from 0 and 1 in the comput...
Definition GetDensFromFock.h:633
int get_dens_from_fock_sparse(symmMatrix &F, symmMatrix &resultDens, symmMatrix &F_ort_prev)
Use recursive expansion for computing the density matrix from Fock matrix.
Definition GetDensFromFock.cc:306
std::string plot_puri_results_str
Definition GetDensFromFock.h:675
ergo_real eigvalueErrorLimit
Tolerated deviation of eigenvalues from 0 and 1 in the computed density matrix.
Definition GetDensFromFock.h:629
void unset_store_all_eigenvalues_to_file()
Definition GetDensFromFock.h:418
int get_store_all_eigenvalues_to_file() const
Definition GetDensFromFock.h:414
ergo_real get_result_entropy_term() const
Definition GetDensFromFock.h:506
void set_purification_limits(ergo_real subspaceErrorLimit_, ergo_real eigvalueErrorLimit_=0, ergo_real puri_eig_acc_factor_for_guess=0)
Definition GetDensFromFock.h:474
void set_use_diag_on_error_guess()
Definition GetDensFromFock.h:378
int get_use_diag_on_error_guess() const
Definition GetDensFromFock.h:376
int get_purification_ignore_failure() const
Definition GetDensFromFock.h:345
void unset_output_homo_and_lumo_eigenvectors()
Definition GetDensFromFock.h:341
intervalType homoInterval_Finput
Definition GetDensFromFock.h:715
ergo_real factor
Factor to scale the resulting density matrix.
Definition GetDensFromFock.h:693
void get_puri_stats(std::map< std::string, double > &puri_stats_) const
Definition GetDensFromFock.h:509
int get_purification_create_m_files() const
Definition GetDensFromFock.h:328
void get_SizesAndBlocks(mat::SizesAndBlocks &matrixSizesAndBlocks_) const
Definition GetDensFromFock.h:257
mat::normType truncationNormPurification
Norm to be used for truncation.
Definition GetDensFromFock.h:704
int blocksize
Information about leavesSizeMax and blocksize for CHTMatrix.
Definition GetDensFromFock.h:713
ergo_real invCholFactor_euclnorm
Euclidean norm of inverse Cholesky factor.
Definition GetDensFromFock.h:702
bool ignore_purification_failure
Continue even if purification fails to converge.
Definition GetDensFromFock.h:661
ergo_real get_subspaceErrorLimit() const
Definition GetDensFromFock.h:548
int get_dens_from_fock(symmMatrix &Finput, symmMatrix &resultDens, symmMatrix &F_ort_prev)
Choose which method to use for computing the density matrix from Fock matrix.
Definition GetDensFromFock.cc:76
symmMatrix D_ort_prev
Density matrix from previous SCF cycle (written to file)
Definition GetDensFromFock.h:698
void set_truncationNormPurification(mat::normType const truncationNormPurification_)
Set truncation norm used in the recursive expansion.
Definition GetDensFromFock.h:266
void set_puri_compute_eigv_in_each_iteration()
Definition GetDensFromFock.h:432
ergo_real electronicTemperature
Electronic temperature.
Definition GetDensFromFock.h:625
void unset_use_diag_on_error_guess()
Definition GetDensFromFock.h:380
void set_try_eigv_on_next_iteration_if_fail()
Definition GetDensFromFock.h:448
void set_save_permuted_F_matrix_in_bin()
Definition GetDensFromFock.h:423
static void restore_from_checkpoint(GetDensFromFock &DensFromFock, symmMatrix &Finput, symmMatrix &F_ort_prev, generalVector *eigVecLUMO, generalVector *eigVecHOMO, std::string checkpoint_path, std::string IDstr, int SCF_step)
Function restores data from files in order to repeat recursive expansion in a desired SCF cycle.
Definition GetDensFromFock.cc:1217
void set_use_acceleration()
Definition GetDensFromFock.h:402
void unset_generate_figures()
Do not plot figures from the recursive expansion.
Definition GetDensFromFock.h:232
std::string eigenvectors_method
Method for computing eigenvectors: square or projection.
Definition GetDensFromFock.h:681
bool try_eigv_on_next_iteration_if_fail
For square method: if eigenvector is not computed in iteration i, try to compute it in iteration i+1.
Definition GetDensFromFock.h:622
int get_use_prev_vector_as_initial_guess()
Definition GetDensFromFock.h:454
intervalType homoInterval_F_ort_prev
Definition GetDensFromFock.h:718
void set_eigs_Fprev(intervalType &homoInterval_Finput_, intervalType &lumoInterval_Finput_)
Definition GetDensFromFock.h:516
void set_number_of_eigenvectors_to_compute(int occ, int unocc)
Definition GetDensFromFock.h:314
const char * filenameFinput
Definition GetDensFromFock.h:730
int noOfOccupiedOrbs
Number of occupied orbitals.
Definition GetDensFromFock.h:691
void unset_save_permuted_F_matrix_in_bin()
Definition GetDensFromFock.h:425
int get_try_eigv_on_next_iteration_if_fail()
Definition GetDensFromFock.h:446
void set_SCF_step(int step)
Definition GetDensFromFock.h:212
bool use_diagonalization
Flag to turn on diagonalization.
Definition GetDensFromFock.h:615
Describes dimensions of matrix and its blocks on all levels.
Definition SizesAndBlocks.h:45
Header file with typedefs for matrix and vector types.
mat::Interval< ergo_real > intervalType
Definition matrix_typedefs.h:78
mat::VectorGeneral< ergo_real, Vectorrr > generalVector
Definition matrix_typedefs.h:76
Header file with typedefs for matrix types, using either the hierarchical matrix library (HML) or the...
normType
Definition matInclude.h:139
@ euclNorm
Definition matInclude.h:139
void do_output(int logCategory, int logArea, const char *format,...)
Definition output.cc:53
Functionality for writing output messages to a text file.
#define LOG_AREA_DENSFROMF
Definition output.h:61
#define LOG_CAT_INFO
Definition output.h:49
Definition of the main floating-point datatype used; the ergo_real type.
double ergo_real
Definition realtype.h:69
MatrixSymmetric< real, matri > symmMatrix
Definition test_LanczosSeveralLargestEig.cc:69
MatrixTriangular< real, matri > triangMatrix
Definition test_LanczosSeveralLargestEig.cc:70