39 #ifndef GETDENSFROMFOCKHEADER 40 #define GETDENSFROMFOCKHEADER 83 std::string checkpoint_path,
235 assert(leavesSizeMax_ >= 1);
236 assert(blocksize_ >= 1);
268 assert(noOfOccupiedOrbs_ >= 0);
280 assert(invCholFactor_euclnorm_ >= 0);
286 assert(gap_expected_lower_bound_ >= 0);
294 assert(purification_maxmul_ > 0);
295 maxMul = purification_maxmul_;
438 assert(electronicTemperature_ >= 0);
528 std::string eigenvectors_iterative_method_,
530 int eigensolver_maxiter_,
531 int use_prev_vector_as_initial_guess_,
532 int try_eigv_on_next_iteration_if_fail_)
534 assert(eigenvectors_method_ ==
"square" || eigenvectors_method_ ==
"projection");
537 assert(eigenvectors_iterative_method_ ==
"power" || eigenvectors_iterative_method_ ==
"lanczos");
543 if (use_prev_vector_as_initial_guess_ > 0)
551 if (try_eigv_on_next_iteration_if_fail_ > 0)
564 if (puri_compute_eigv_in_each_iteration_ > 0)
573 if (run_shift_and_square_method_on_F_ > 0)
704 #endif // GETDENSFROMFOCKHEADER GetDensFromFock class containing parameters and functions for computing density matrix.
Definition: GetDensFromFock.h:56
void unset_output_homo_and_lumo_eigenvectors()
Definition: GetDensFromFock.h:313
void set_purification_create_m_files()
Definition: GetDensFromFock.h:302
std::string get_stats_prefix() const
Definition: GetDensFromFock.h:364
void unset_use_diagonalization()
Definition: GetDensFromFock.h:336
triangMatrix invCholFactor
Inverse Cholesky factor (written to file)
Definition: GetDensFromFock.h:666
ergo_real get_eigvalueErrorLimit() const
Definition: GetDensFromFock.h:518
int puri_compute_eigv_in_each_iteration
Compute eigenvectors in each iteration of the recursive expansion.
Definition: GetDensFromFock.h:620
void unset_generate_figures()
Do not plot figures from the recursive expansion.
Definition: GetDensFromFock.h:215
void set_use_acceleration()
Definition: GetDensFromFock.h:374
double ergo_real
Definition: realtype.h:69
void set_eigs_Fprev(intervalType &homoInterval_Finput_, intervalType &lumoInterval_Finput_)
Definition: GetDensFromFock.h:488
void do_unrestricted_calculations()
Definition: GetDensFromFock.h:263
const char * filenameFinput
Definition: GetDensFromFock.h:692
Functionality for writing output messages to a text file.
void unset_use_new_stopping_criterion()
Definition: GetDensFromFock.h:383
int use_rand_perturbation_for_alleigsint
Apply a random perturbation to (try to) improve the convergence speed of Lanczos calculation of extre...
Definition: GetDensFromFock.h:629
std::string plot_puri_results_str
Definition: GetDensFromFock.h:641
ergo_real eigvalueErrorLimit
Tolerated deviation of eigenvalues from 0 and 1 in the computed density matrix.
Definition: GetDensFromFock.h:603
void set_cht_matrix_params(const int leavesSizeMax_, const int blocksize_)
Definition: GetDensFromFock.h:231
std::string eigenvectors_method
Method for computing eigenvectors: square or projection.
Definition: GetDensFromFock.h:647
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:1224
int get_dens_from_fock(symmMatrix &Finput, symmMatrix &resultDens, symmMatrix &F_ort_prev, generalVector *eigVecLUMO=0, generalVector *eigVecHOMO=0)
Choose which method to use for computing the density matrix from Fock matrix.
Definition: GetDensFromFock.cc:78
void unset_store_all_eigenvalues_to_file()
Definition: GetDensFromFock.h:390
void unset_stats_prefix()
Definition: GetDensFromFock.h:368
const char * filenameinvCholFactor
Definition: GetDensFromFock.h:698
void set_purification_maxmul(ergo_real purification_maxmul_)
Set maximum allowed number of iterations in recursive expansion.
Definition: GetDensFromFock.h:292
void get_SizesAndBlocks(mat::SizesAndBlocks &matrixSizesAndBlocks_) const
Definition: GetDensFromFock.h:241
int maxMul
Maximum allowed number of matrix multiplications in the purification.
Definition: GetDensFromFock.h:674
const char * filenameD_ort_prev
Definition: GetDensFromFock.h:697
mat::Interval< ergo_real > intervalType
Definition: matrix_typedefs.h:78
std::map< std::string, double > puri_stats
Definition: GetDensFromFock.h:688
void set_no_occupied_orbs(int noOfOccupiedOrbs_)
Definition: GetDensFromFock.h:266
static const std::string UNDEF_VALUE_STRING
Definition: GetDensFromFock.h:63
void do_restricted_calculations()
Definition: GetDensFromFock.h:260
void set_truncationNormPurification(mat::normType const truncationNormPurification_)
Set truncation norm used in the recursive expansion.
Definition: GetDensFromFock.h:250
void set_overlapMatrix(symmMatrix &overlapMatrix_)
Definition: GetDensFromFock.h:442
static const ergo_real UNDEF_VALUE_REAL
Definition: GetDensFromFock.h:62
void unset_puri_compute_eigv_in_each_iteration()
Definition: GetDensFromFock.h:406
void set_run_shift_and_square_method_on_F()
Definition: GetDensFromFock.h:412
void clean_eigs_intervals()
Set bounds for HOMO and LUMO eigenvalues to -/+ inf, thus remove any known bounds.
Definition: GetDensFromFock.h:181
intervalType homoInterval_Finput
Definition: GetDensFromFock.h:681
intervalType lumoInterval_Finput
Definition: GetDensFromFock.h:682
void unset_save_permuted_F_matrix_in_bin()
Definition: GetDensFromFock.h:397
int get_purification_create_m_files() const
Definition: GetDensFromFock.h:300
int get_use_diag_on_error_guess() const
Definition: GetDensFromFock.h:348
void set_puri_compute_eigv_in_each_iteration()
Definition: GetDensFromFock.h:404
const char * file_for_basic_types
Definition: GetDensFromFock.h:699
void unset_run_shift_and_square_method_on_F()
Definition: GetDensFromFock.h:414
int 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:596
ergo_real get_subspaceErrorLimit() const
Definition: GetDensFromFock.h:520
MatrixSymmetric< real, matri > symmMatrix
Definition: test_LanczosSeveralLargestEig.cc:69
void get_puri_stats(std::map< std::string, double > &puri_stats_) const
Definition: GetDensFromFock.h:481
void set_output_homo_and_lumo_eigenvectors()
Definition: GetDensFromFock.h:311
#define LOG_AREA_DENSFROMF
Definition: output.h:61
int get_use_rand_perturbation_for_alleigsint() const
Definition: GetDensFromFock.h:325
void set_use_purification()
Definition: GetDensFromFock.h:342
void set_gap_expected_lower_bound(ergo_real gap_expected_lower_bound_)
Definition: GetDensFromFock.h:284
const char * filenameOverlap
Definition: GetDensFromFock.h:696
Describes dimensions of matrix and its blocks on all levels.
Definition: SizesAndBlocks.h:45
void unset_use_diag_on_error()
Definition: GetDensFromFock.h:360
void set_use_diagonalization()
Definition: GetDensFromFock.h:334
mat::SizesAndBlocks matrixSizesAndBlocks
Information about HML matrix block sizes etc.
Definition: GetDensFromFock.h:676
void unset_use_diag_on_error_guess()
Definition: GetDensFromFock.h:352
void set_purification_limits(ergo_real subspaceErrorLimit_, ergo_real eigvalueErrorLimit_=0, ergo_real puri_eig_acc_factor_for_guess=0)
Definition: GetDensFromFock.h:446
ergo_real eigensolver_accuracy
The accuracy for the eigenvalue problem solver.
Definition: GetDensFromFock.h:651
void set_purification_use_rand_perturbation_for_alleigsint()
Definition: GetDensFromFock.h:327
void set_use_new_stopping_criterion()
Definition: GetDensFromFock.h:381
void unset_try_eigv_on_next_iteration_if_fail()
Definition: GetDensFromFock.h:422
int output_homo_and_lumo_eigenvectors
Compute homo and lumo eigenvectors and write them to the file.
Definition: GetDensFromFock.h:616
int get_use_diagonalization() const
Definition: GetDensFromFock.h:332
mat::normType truncationNormPurification
Norm to be used for truncation.
Definition: GetDensFromFock.h:670
void unset_use_prev_vector_as_initial_guess()
Definition: GetDensFromFock.h:430
void set_use_prev_vector_as_initial_guess()
Definition: GetDensFromFock.h:428
ergo_real electronicTemperature
Electronic temperature.
Definition: GetDensFromFock.h:599
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:527
int 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:622
Definition of the main floating-point datatype used; the ergo_real type.
const char * filenameF_ort_prev
Definition: GetDensFromFock.h:693
#define LOG_CAT_INFO
Definition: output.h:49
MatrixTriangular< real, matri > triangMatrix
Definition: test_LanczosSeveralLargestEig.cc:70
ergo_real get_puri_eig_acc_factor_for_guess() const
Definition: GetDensFromFock.h:522
symmMatrix D_ort_prev
Density matrix from previous SCF cycle (written to file)
Definition: GetDensFromFock.h:664
int use_acceleration
Use acceleration in the purification.
Definition: GetDensFromFock.h:643
std::string stats_prefix
Prefix to be added to statistics files.
Definition: GetDensFromFock.h:637
int SCF_step
Definition: GetDensFromFock.h:585
void set_SCF_step(int step)
Definition: GetDensFromFock.h:194
const char * filenameeigVecHOMO
Definition: GetDensFromFock.h:695
int get_dens_from_fock_sparse(symmMatrix &F, symmMatrix &resultDens, symmMatrix &F_ort_prev, generalVector *eigVecLUMO=0, generalVector *eigVecHOMO=0)
Use recursive expansion for computing the density matrix from Fock matrix.
Definition: GetDensFromFock.cc:293
mat::normType stopCriterionNormPurification
Norm to be used for stopping criterion.
Definition: GetDensFromFock.h:672
int plot_puri_results
Plot results of the purification from this function call.
Definition: GetDensFromFock.h:639
void set_save_permuted_F_matrix_in_bin()
Definition: GetDensFromFock.h:395
intervalType homoInterval_F_ort_prev
Definition: GetDensFromFock.h:684
void set_general_params(const int n_, mat::SizesAndBlocks const &matrixSizesAndBlocks_)
Definition: GetDensFromFock.h:222
int store_all_eigenvalues_to_file
Store eigenvalues to the file when doing diagonalization.
Definition: GetDensFromFock.h:593
int get_use_acceleration() const
Definition: GetDensFromFock.h:372
void set_purification_ignore_failure()
Definition: GetDensFromFock.h:319
int create_m_files
Flag to create m-files with information about the purification process.
Definition: GetDensFromFock.h:614
void clean_puri_stats()
Definition: GetDensFromFock.h:272
int get_run_shift_and_square_method_on_F()
Definition: GetDensFromFock.h:410
static const int UNDEF_VALUE_UINT
Definition: GetDensFromFock.h:61
void unset_purification_create_m_files()
Definition: GetDensFromFock.h:304
ergo_real subspaceErrorLimit
Tolerated error in the occupied subspace as measured by the sinus of the largest canonical angle...
Definition: GetDensFromFock.h:605
int get_puri_compute_eigv_in_each_iteration()
Definition: GetDensFromFock.h:402
static const int UNDEF_VALUE
Definition: GetDensFromFock.h:60
void unset_use_purification()
Definition: GetDensFromFock.h:344
void set_try_eigv_on_next_iteration_if_fail()
Definition: GetDensFromFock.h:420
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:607
void set_use_diag_on_error()
Definition: GetDensFromFock.h:358
int n
System size.
Definition: GetDensFromFock.h:655
symmMatrix overlapMatrix
Overlap matrix (written to file)
Definition: GetDensFromFock.h:662
void set_use_diag_on_error_guess()
Definition: GetDensFromFock.h:350
ergo_real get_result_entropy_term() const
Definition: GetDensFromFock.h:478
void unset_purification_ignore_failure()
Definition: GetDensFromFock.h:321
int noOfOccupiedOrbs
Number of occupied orbitals.
Definition: GetDensFromFock.h:657
void get_eigs_Fprev(intervalType &homoInterval_Finput_, intervalType &lumoInterval_Finput_) const
Definition: GetDensFromFock.h:495
GetDensFromFock()
Definition: GetDensFromFock.h:90
void compute_eigenvectors_extra(int puri_compute_eigv_in_each_iteration_, int run_shift_and_square_method_on_F_)
Definition: GetDensFromFock.h:562
Header file with typedefs for matrix and vector types.
void unset_purification_use_rand_perturbation_for_alleigsint()
Definition: GetDensFromFock.h:329
Header file with typedefs for matrix types, using either the hierarchical matrix library (HML) or the...
int use_diagonalization
Flag to turn on diagonalization.
Definition: GetDensFromFock.h:589
int get_purification_ignore_failure() const
Definition: GetDensFromFock.h:317
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:471
static const int UNSET
Definition: GetDensFromFock.h:66
int eigensolver_maxiter
Maximum number of iterations for the eigenvalue problem solver.
Definition: GetDensFromFock.h:653
int use_purification
Flag to turn on purification.
Definition: GetDensFromFock.h:591
void set_store_all_eigenvalues_to_file()
Definition: GetDensFromFock.h:388
std::string eigenvectors_iterative_method
Iterative method for computing eigenvectors: power or lanczos.
Definition: GetDensFromFock.h:649
int get_use_new_stopping_criterion() const
Definition: GetDensFromFock.h:379
int get_use_prev_vector_as_initial_guess()
Definition: GetDensFromFock.h:426
void set_diagonalization_params(ergo_real electronicTemperature_, symmMatrix &overlapMatrix_)
Definition: GetDensFromFock.h:434
void unset_SCF_step()
Definition: GetDensFromFock.h:196
void get_eigs_F_ort_prev(intervalType &homoInterval_F_ort_prev_, intervalType &lumoInterval_F_ort_prev_) const
Definition: GetDensFromFock.h:511
int get_try_eigv_on_next_iteration_if_fail()
Definition: GetDensFromFock.h:418
void set_eigvalueErrorLimit(ergo_real eigvalueErrorLimit_)
Set maximum allowed error in eigenvalues of the density matrix.
Definition: GetDensFromFock.h:457
intervalType lumoInterval_F_ort_prev
Definition: GetDensFromFock.h:685
ergo_real resultEntropyTerm
Definition: GetDensFromFock.h:687
int get_store_all_eigenvalues_to_file() const
Definition: GetDensFromFock.h:386
int get_output_homo_and_lumo_eigenvectors() const
Definition: GetDensFromFock.h:309
ergo_real invCholFactor_euclnorm
Euclidean norm of inverse Cholesky factor.
Definition: GetDensFromFock.h:668
static const int SET
Definition: GetDensFromFock.h:65
void set_stats_prefix(std::string stats_prefix_)
Definition: GetDensFromFock.h:366
void set_subspaceErrorLimit(ergo_real subspaceErrorLimit_)
Set maximum allowed error in invariant subspaces of the density matrix.
Definition: GetDensFromFock.h:463
int use_new_stopping_criterion
Use new parameterless stopping criterion.
Definition: GetDensFromFock.h:645
int get_use_diag_on_error() const
Definition: GetDensFromFock.h:356
void do_output(int logCategory, int logArea, const char *format,...)
Definition: output.cc:53
int leavesSizeMax
Information about leavesSizeMax and blocksize for CHTMatrix.
Definition: GetDensFromFock.h:678
ergo_real gap_expected_lower_bound
Expected lower bound for the gap to be used in early iterations.
Definition: GetDensFromFock.h:601
void set_generate_figures(std::string str="")
Plot figures from the recursive expansion.
Definition: GetDensFromFock.h:202
int get_use_purification() const
Definition: GetDensFromFock.h:340
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:1027
void unset_use_acceleration()
Definition: GetDensFromFock.h:376
int use_prev_vector_as_initial_guess
Use eigenvector from the previous SCF cycle as an initial guess in this cycle.
Definition: GetDensFromFock.h:618
int use_diag_on_error
Flag to fall back on diagonalization if purification fails.
Definition: GetDensFromFock.h:611
int use_diag_on_error_guess
Definition: GetDensFromFock.h:612
const char * filenameeigVecLUMO
Definition: GetDensFromFock.h:694
int ignore_purification_failure
Continue even if purification fails to converge.
Definition: GetDensFromFock.h:627
void set_eigs_F_ort_prev(intervalType &homoInterval_F_ort_prev_, intervalType &lumoInterval_F_ort_prev_)
Definition: GetDensFromFock.h:504
int blocksize
Information about leavesSizeMax and blocksize for CHTMatrix.
Definition: GetDensFromFock.h:679
ergo_real factor
Factor to scale the resulting density matrix.
Definition: GetDensFromFock.h:659
void set_invCholFactor(triangMatrix const &invCholFactor_, ergo_real invCholFactor_euclnorm_)
Definition: GetDensFromFock.h:276
normType
Definition: matInclude.h:139
int get_save_permuted_F_matrix_in_bin()
Definition: GetDensFromFock.h:393
void set_stopCriterionNormPurification(mat::normType const stopCriterionNormPurification_)
Set stopping criterion norm used in the recursive expansion.
Definition: GetDensFromFock.h:256
int save_permuted_F_matrix_in_bin
Save sparse matrix F into bin file in the current permutation of rows and columns.
Definition: GetDensFromFock.h:625