39 #ifndef DENSITY_PROJECTION 40 #define DENSITY_PROJECTION 67 int noOfDensityMatrices,
72 const int* noOfElectronsList,
112 const char *densityFileName,
113 int noOfDensityMatrices,
118 const int* noOfElectronsList,
120 std::vector<int>
const & matrixPermutationVec,
GetDensFromFock class containing parameters and functions for computing density matrix.
Definition: GetDensFromFock.h:56
double ergo_real
Definition: realtype.h:69
MatrixSymmetric< real, matri > symmMatrix
Definition: test_LanczosSeveralLargestEig.cc:69
Code for setting up basis functions starting from shells.
Describes dimensions of matrix and its blocks on all levels.
Definition: SizesAndBlocks.h:45
int load_density_and_project_sparse(GetDensFromFock &DensFromFock, 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)
load_density_and_project_sparse loads one or two density matrices (depending on value of noOfDensityM...
Definition: density_projection.cc:123
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:61
Contains coefficients needed for quick integral evaluation.
Definition: integral_info.h:93
Definition: basisinfo.h:112
Header file with typedefs for matrix and vector types.
Routines for getting density matrix from a given Fock matrix.