28 #ifndef SCF_UTILS_HEADER
29 #define SCF_UTILS_HEADER
56 std::vector<int>
const & permutationHML,
57 int const create_dipole_mtx = 0,
58 std::vector<int>
const *
const inversePermutationHML = 0,
59 std::string
const *
const calculation_identifier = 0,
60 std::string
const *
const method_and_basis_set = 0);
70 std::vector<int>
const & permutationHML);
75 std::vector<int>
const & inversePermutationHML);
81 int specificElementCount,
82 const int* elementIndexVector,
83 std::vector<int>
const & permutationHML);
94 std::vector<int>
const & permutationHML);
100 std::vector<int>
const & permutationHML);
105 const char* fileName,
106 std::vector<int>
const & inversePermutationHML);
127 std::vector<int>
const & permutationHML,
128 std::vector<int>
const & inversePermutationHML,
129 int get_J_K_Fxc_matrices,
152 std::vector<int>
const & permutationHML,
153 std::vector<int>
const & inversePermutationHML);
172 std::vector<int>
const & permutationHML,
173 std::vector<int>
const & inversePermutationHML);
186 int* noOfElectrons_alpha,
187 int* noOfElectrons_beta);
198 int* noOfElectrons_alpha,
199 int* noOfElectrons_beta);
205 std::vector<int>
const & permutationHML,
213 std::vector<int>
const & permutationHML,
214 std::vector<int>
const & inversePermutationHML,
222 std::vector<int>
const & permutationHML,
223 std::vector<int>
const & inversePermutationHML,
231 bool doInvCholFactorTransformation,
234 std::vector<int>
const & permutationHML,
244 bool doInvCholFactorTransformation,
248 std::vector<int>
const & permutationHML,
249 std::vector<int>
const & inversePermutationHML,
262 bool doInvCholFactorTransformation,
264 std::vector<int>
const & permutationHML,
265 std::vector<int>
const & inversePermutationHML,