densfromf_general.h
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00028 #ifndef DENSFROMFGENERALHEADER
00029 #define DENSFROMFGENERALHEADER
00030
00031 #include "realtype.h"
00032 #include "matrix_typedefs.h"
00033
00034 int get_dens_from_fock_general(int n,
00035 int noOfOccupiedOrbs,
00036 int use_diagonalization,
00037 int use_diag_if_puri_fail,
00038 ergo_real electronicTemperature,
00039 symmMatrix & resultDens,
00040 ergo_real factor,
00041 symmMatrix & Finput,
00042 intervalType & homoInterval_Finput,
00044 intervalType & lumoInterval_Finput,
00046 symmMatrix & overlapMatrix,
00047 triangMatrix const & invCholFactor,
00048 ergo_real invCholFactor_euclnorm,
00049 ergo_real gap_expected_lower_bound,
00050 mat::SizesAndBlocks const & matrixSizesAndBlocks,
00051 symmMatrix & F_ort_prev,
00054 intervalType & homoInterval_F_ort_prev,
00057 intervalType & lumoInterval_F_ort_prev,
00060 ergo_real eigvalueErrorLimit,
00061 ergo_real subspaceErrorLimit,
00063 mat::normType const truncationNormPurification,
00064 int maxMul,
00065 int create_m_files,
00066 int ignore_purification_failure,
00067 int use_rand_perturbation_for_alleigsint,
00068 std::string stats_prefix,
00069 std::map<std::string, double> & puri_stats,
00070 int do_sparsity_investigation,
00071 int sparsity_plots_resolution_m,
00072 int do_comparison_to_simple_purification,
00073 generalVector * eigVecLUMO = 0,
00074 generalVector * eigVecHOMO = 0
00075 );
00076
00077 #endif