28 #ifndef DENSITY_PROJECTION 29 #define DENSITY_PROJECTION 56 int noOfDensityMatrices,
61 const int* noOfElectronsList,
112 int noOfDensityMatrices,
117 const int* noOfElectronsList,
119 std::vector<int>
const & matrixPermutationVec,
124 ergo_real purification_eigvalue_err_limit,
125 ergo_real purification_subspace_err_limit,
127 int purification_maxmul,
128 int purification_create_m_files,
129 int use_diagonalization,
130 int use_diag_on_error,
131 int purification_ignore_failure,
132 int purification_use_rand_perturbation_for_alleigsint,
double ergo_real
Definition: realtype.h:53
Describes dimensions of matrix and its blocks on all levels.
Definition: SizesAndBlocks.h:37
int load_density_and_project_full(const char *densityFileName, int noOfDensityMatrices, const IntegralInfo *integralInfo, const BasisInfoStruct &basisInfo, ergo_real **densityMatrixList, int do_purification, const int *noOfElectronsList, ergo_real electronic_temperature)
load_density_and_project_full loads one or two density matrices (depending on value of noOfDensityMat...
Definition: density_projection.cc:89
Contains coefficients needed for quick integral evaluation.
Definition: integral_info.h:81
Definition: basisinfo.h:111
Header file with typedefs for matrix and vector types.
int load_density_and_project_sparse(const char *densityFileName, int noOfDensityMatrices, const IntegralInfo *integralInfo, const BasisInfoStruct &basisInfo, symmMatrix &S_symm, symmMatrix **densityMatrixList, const int *noOfElectronsList, mat::SizesAndBlocks matrix_size_block_info, std::vector< int > const &matrixPermutationVec, ergo_real sparse_threshold, triangMatrix &invCholFactor, ergo_real invCholFactor_euclnorm, ergo_real gap_expected_lower_bound, ergo_real purification_eigvalue_err_limit, ergo_real purification_subspace_err_limit, mat::normType const purification_truncation_norm, int purification_maxmul, int purification_create_m_files, int use_diagonalization, int use_diag_on_error, int purification_ignore_failure, int purification_use_rand_perturbation_for_alleigsint, ergo_real electronic_temperature)
load_density_and_project_sparse loads one or two density matrices (depending on value of noOfDensityM...
Definition: density_projection.cc:225
Symmetric matrix.
Definition: MatrixBase.h:49
normType
Definition: matInclude.h:135