ergo
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Functions | |
int | get_dens_from_fock_general (int n, int noOfOccupiedOrbs, int use_diagonalization, int use_diag_if_puri_fail, ergo_real electronicTemperature, symmMatrix &resultDens, ergo_real factor, symmMatrix &Finput, intervalType &homoInterval_Finput, intervalType &lumoInterval_Finput, symmMatrix &overlapMatrix, triangMatrix const &invCholFactor, ergo_real invCholFactor_euclnorm, ergo_real gap_expected_lower_bound, mat::SizesAndBlocks const &matrixSizesAndBlocks, symmMatrix &F_ort_prev, intervalType &homoInterval_F_ort_prev, intervalType &lumoInterval_F_ort_prev, ergo_real eigvalueErrorLimit, ergo_real subspaceErrorLimit, mat::normType const truncationNormPurification, int maxMul, int create_m_files, int ignore_purification_failure, int use_rand_perturbation_for_alleigsint, std::string stats_prefix, std::map< std::string, double > &puri_stats, int do_sparsity_investigation, int sparsity_plots_resolution_m, int do_comparison_to_simple_purification, generalVector *eigVecLUMO=0, generalVector *eigVecHOMO=0) |
int get_dens_from_fock_general | ( | int | n, |
int | noOfOccupiedOrbs, | ||
int | use_diagonalization, | ||
int | use_diag_if_puri_fail, | ||
ergo_real | electronicTemperature, | ||
symmMatrix & | resultDens, | ||
ergo_real | factor, | ||
symmMatrix & | Finput, | ||
intervalType & | homoInterval_Finput, | ||
intervalType & | lumoInterval_Finput, | ||
symmMatrix & | overlapMatrix, | ||
triangMatrix const & | invCholFactor, | ||
ergo_real | invCholFactor_euclnorm, | ||
ergo_real | gap_expected_lower_bound, | ||
mat::SizesAndBlocks const & | matrixSizesAndBlocks, | ||
symmMatrix & | F_ort_prev, | ||
intervalType & | homoInterval_F_ort_prev, | ||
intervalType & | lumoInterval_F_ort_prev, | ||
ergo_real | eigvalueErrorLimit, | ||
ergo_real | subspaceErrorLimit, | ||
mat::normType const | truncationNormPurification, | ||
int | maxMul, | ||
int | create_m_files, | ||
int | ignore_purification_failure, | ||
int | use_rand_perturbation_for_alleigsint, | ||
std::string | stats_prefix, | ||
std::map< std::string, double > & | puri_stats, | ||
int | do_sparsity_investigation, | ||
int | sparsity_plots_resolution_m, | ||
int | do_comparison_to_simple_purification, | ||
generalVector * | eigVecLUMO = 0 , |
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generalVector * | eigVecHOMO = 0 |
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n | System size. |
noOfOccupiedOrbs | Number of occupied orbitals. |
use_diagonalization | Flag to turn on diagonalization. |
use_diag_if_puri_fail | Flag to fall back on diagonalization if purification fails. |
electronicTemperature | Electronic temperature. |
resultDens | Density matrix. (output) |
factor | Factor to scale the resulting density matrix. (for restricted vs unrestricted calc) |
Finput | Effective Hamiltonian matrix (input, written to file) |
homoInterval_Finput | (out) Output: Contains the homo eigenvalue of Finput. |
lumoInterval_Finput | (out) Output: Contains the lumo eigenvalue of Finput. |
overlapMatrix | Overlap matrix. |
invCholFactor | Inverse Cholesky factor (input, written to file) |
invCholFactor_euclnorm | Euclidean norm of inverse Cholesky factor. |
gap_expected_lower_bound | Expected lower bound for the gap to be used in early iterations. |
matrixSizesAndBlocks | Information about HML matrix block sizes etc. |
F_ort_prev | (in/out) Input: Previous F matrix in orthogonal basis. (written to file) Output: New F matrix in orthogonal basis ( ZT*Finput*Z ). (written to file) |
homoInterval_F_ort_prev | (in/out) Input: Contains the homo eigenvalue of F_ort_prev. Output: Contains the homo eigenvalue of F_ort_prev. |
lumoInterval_F_ort_prev | (in/out) Input: Contains the lumo eigenvalue of F_ort_prev. Output: Contains the lumo eigenvalue of F_ort_prev. |
eigvalueErrorLimit | Tolerated deviation of eigenvalues from 0 and 1 in the computed density matrix. |
subspaceErrorLimit | Tolerated error in the occupied subspace as measured by the sinus of the largest canonical angle. |
truncationNormPurification | Norm to be used for truncation. |
maxMul | Maximum allowed number of matrix multiplications. |
create_m_files | Flag to create m-files with information about the purification process. |
ignore_purification_failure | Continue even if purification fails to converge. |
use_rand_perturbation_for_alleigsint | Apply a random perturbation to (try to) improve the convergence speed of Lanczos calculation of extremal eigenvalues. |
stats_prefix | Prefix to be added to statistics files. |
puri_stats | Map to store stats for purification. |
do_sparsity_investigation | Flag to turn on sparsity investigation. |
sparsity_plots_resolution_m | Resolution in element magnitude histograms. |
do_comparison_to_simple_purification | Flag to turn on comparison to simple purification. |
eigVecLUMO | LUMO eigenvector |
eigVecHOMO | HOMO eigenvector |
References do_output(), LOG_CAT_INFO, LOG_AREA_SCF, mat::MatrixBase::clear(), get_dens_from_fock_sparse(), LOG_CAT_ERROR, mat::MatrixGeneral::fullMatrix(), get_dens_from_fock_full(), mat::MatrixSymmetric::assignFromFull(), and mat::VectorGeneral::assign_from_full().
Referenced by SCF_restricted::get_starting_guess_density(), SCF_restricted::get_new_density_matrix(), SCF_restricted::disturb_dens_matrix_exact_try(), SCF_restricted::disturb_fock_matrix(), SCF_unrestricted::get_starting_guess_density(), SCF_unrestricted::get_new_density_matrix(), and load_density_and_project_sparse().