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);
79 std::vector<int>
const & permutationHML,
85 std::vector<int>
const & inversePermutationHML);
91 int specificElementCount,
92 const int* elementIndexVector,
93 std::vector<int>
const & permutationHML);
103 const char* fileName,
104 std::vector<int>
const & permutationHML);
109 const char* fileName,
110 std::vector<int>
const & permutationHML);
115 const char* fileName,
116 std::vector<int>
const & inversePermutationHML);
140 std::vector<int>
const & permutationHML,
141 std::vector<int>
const & inversePermutationHML,
142 int get_J_K_Fxc_matrices,
165 std::vector<int>
const & permutationHML,
166 std::vector<int>
const & inversePermutationHML);
185 std::vector<int>
const & permutationHML,
186 std::vector<int>
const & inversePermutationHML);
199 int* noOfElectrons_alpha,
200 int* noOfElectrons_beta);
211 int* noOfElectrons_alpha,
212 int* noOfElectrons_beta);
218 std::vector<int>
const & permutationHML,
226 std::vector<int>
const & permutationHML,
227 std::vector<int>
const & inversePermutationHML,
235 std::vector<int>
const & permutationHML,
236 std::vector<int>
const & inversePermutationHML,
244 double output_density_images_boxwidth);
251 bool doInvCholFactorTransformation,
254 std::vector<int>
const & permutationHML,
264 bool doInvCholFactorTransformation,
268 std::vector<int>
const & permutationHML,
269 std::vector<int>
const & inversePermutationHML,
282 bool doInvCholFactorTransformation,
284 std::vector<int>
const & permutationHML,
285 std::vector<int>
const & inversePermutationHML,
void output_sparsity_symm(int n, const symmMatrix &M, const char *matrixName)
Definition: scf_utils.cc:373
double ergo_real
Definition: realtype.h:53
int get_simple_starting_guess_sparse(int n, int noOfElectrons, symmMatrix &densityMatrix)
Definition: scf_utils.cc:862
Normal matrix.
Definition: MatrixBase.h:47
A structure describing the grid settings.
Definition: grid_params.h:49
Streaming grid generator.
void do_density_images(const BasisInfoStruct &basisInfo, const Molecule &molecule, const ergo_real *densityMatrixFull_tot, const ergo_real *densityMatrixFull_spin, double output_density_images_boxwidth)
Definition: scf_utils.cc:2512
void do_mulliken_spin_densities(const symmMatrix &spinDensityMatrix, const symmMatrix &S_symm, const BasisInfoStruct &basisInfo, mat::SizesAndBlocks const &matrix_size_block_info, std::vector< int > const &permutationHML, std::vector< int > const &inversePermutationHML, const Molecule &molecule)
Definition: scf_utils.cc:2475
Definition: integrals_2el.h:36
Definition: SCF_statistics.h:47
int get_2e_matrix_and_energy_sparse(const BasisInfoStruct &basisInfo, const BasisInfoStruct &basisInfoDensFit, const Molecule &molecule, const IntegralInfo &integralInfo, symmMatrix &twoelMatrix_sparse, symmMatrix &densityMatrix_sparse, const JK::Params &J_K_params, const JK::ExchWeights &CAM_params, const Dft::GridParams &gridParams, int do_xc, ergo_real *energy_2el, int noOfElectrons, DensfitData *df_data, mat::SizesAndBlocks const &matrix_size_block_info, std::vector< int > const &permutationHML, std::vector< int > const &inversePermutationHML, int get_J_K_Fxc_matrices, symmMatrix &J_matrix, symmMatrix &K_matrix, symmMatrix &Fxc_matrix, SCF_statistics &stats)
General routine for computing the two-electron part of the Fock/KS matrix.
Definition: scf_utils.cc:1574
int get_diag_matrix_from_file(int n, symmMatrix &M, const char *fileName, std::vector< int > const &permutationHML)
Definition: scf_utils.cc:884
void output_sparsity_triang(int n, const triangMatrix &M, const char *matrixName)
Definition: scf_utils.cc:378
Describes dimensions of matrix and its blocks on all levels.
Definition: SizesAndBlocks.h:37
Representation of a molecule as a set of nuclei and total charge.
Definition: molecule.h:76
Definition: densityfitting.h:37
void output_sparsity(int n, const normalMatrix &M, const char *matrixName)
Definition: scf_utils.cc:368
Definition: integral_info.h:130
int write_diag_elements_to_file(int n, const symmMatrix &M, const char *fileName, std::vector< int > const &permutationHML)
Definition: scf_utils.cc:961
Contains coefficients needed for quick integral evaluation.
Definition: integral_info.h:81
int get_2e_matrices_and_energy_restricted_open(const BasisInfoStruct &basisInfo, const BasisInfoStruct &basisInfoDensFit, const Molecule &molecule, const IntegralInfo &integralInfo, const JK::ExchWeights &CAM_params, symmMatrix &twoelMatrix_Fc, symmMatrix &twoelMatrix_Fo, symmMatrix &densityMatrix_sparse_alpha, symmMatrix &densityMatrix_sparse_beta, const JK::Params &J_K_params, const Dft::GridParams &gridParams, int do_xc, ergo_real *energy_2el, int noOfElectrons, DensfitData *df_data, mat::SizesAndBlocks const &matrix_size_block_info, std::vector< int > const &permutationHML, std::vector< int > const &inversePermutationHML)
Computes G_c and G_o.
Definition: scf_utils.cc:2022
int write_basis_func_coord_file(const BasisInfoStruct &basisInfo)
Definition: scf_utils.cc:1020
Definition: basisinfo.h:111
Header file with typedefs for matrix and vector types.
int compute_h_core_matrix_simple_dense(const IntegralInfo &integralInfo, const Molecule &molecule, const BasisInfoStruct &basisInfo, symmMatrix &H_core_Matrix_sparse, ergo_real threshold_integrals_1el, int noOfThreadsForV, mat::SizesAndBlocks const &matrix_size_block_info, std::vector< int > const &permutationHML)
Definition: scf_utils.cc:459
void do_acc_scan_Vxc(symmMatrix &D, const IntegralInfo &integralInfo, const BasisInfoStruct &basisInfo, const Molecule &molecule, const Dft::GridParams &gridParams, int noOfElectrons, triangMatrix &invCholFactor, bool doInvCholFactorTransformation, mat::SizesAndBlocks const &matrix_size_block_info, std::vector< int > const &permutationHML, std::vector< int > const &inversePermutationHML, int nSteps, ergo_real startThresh, ergo_real stepFactor)
Definition: scf_utils.cc:317
int save_symmetric_matrix(symmMatrix &A, const BasisInfoStruct &basisInfo, const char *name, std::vector< int > const &inversePermutationHML)
Saves specified symmetic matrix to a file of specified name.
Definition: scf_utils.cc:779
int determine_number_of_electrons_unrestricted(int noOfElectrons, int alpha_beta_diff, int *noOfElectrons_alpha, int *noOfElectrons_beta)
Definition: scf_utils.cc:2303
int get_2e_matrices_and_energy_sparse_unrestricted(const BasisInfoStruct &basisInfo, const BasisInfoStruct &basisInfoDensFit, const Molecule &molecule, const IntegralInfo &integralInfo, const JK::ExchWeights &CAM_params, symmMatrix &twoelMatrix_sparse_alpha, symmMatrix &twoelMatrix_sparse_beta, symmMatrix &densityMatrix_sparse_alpha, symmMatrix &densityMatrix_sparse_beta, const JK::Params &J_K_params, const Dft::GridParams &gridParams, int do_xc, ergo_real *energy_2el, int noOfElectrons, DensfitData *df_data, mat::SizesAndBlocks const &matrix_size_block_info, std::vector< int > const &permutationHML, std::vector< int > const &inversePermutationHML)
Definition: scf_utils.cc:1803
void get_hf_weight_and_cam_params(int use_dft, ergo_real *exch_param_alpha, ergo_real *exch_param_beta, ergo_real *exch_param_mu)
Definition: scf_utils.cc:2708
void get_dipole_moment(const symmMatrix &densityMatrix, const BasisInfoStruct &basisInfo, mat::SizesAndBlocks const &matrix_size_block_info, std::vector< int > const &permutationHML, const Molecule &molecule)
Definition: scf_utils.cc:2362
void do_acc_scan_J(const symmMatrix &D, const IntegralInfo &integralInfo, const BasisInfoStruct &basisInfo, triangMatrix &invCholFactor, bool doInvCholFactorTransformation, const JK::Params &J_K_params, mat::SizesAndBlocks const &matrix_size_block_info, std::vector< int > const &permutationHML, int nSteps, ergo_real startThresh, ergo_real stepFactor)
Definition: scf_utils.cc:155
void do_acc_scan_K(symmMatrix &D, const IntegralInfo &integralInfo, const BasisInfoStruct &basisInfo, triangMatrix &invCholFactor, bool doInvCholFactorTransformation, const JK::ExchWeights &CAM_params, const JK::Params &J_K_params, mat::SizesAndBlocks const &matrix_size_block_info, std::vector< int > const &permutationHML, std::vector< int > const &inversePermutationHML, int nSteps, ergo_real startThresh, ergo_real stepFactor)
Definition: scf_utils.cc:232
int add_disturbance_to_matrix(int n, symmMatrix &A, ergo_real disturbance, int specificElementCount, const int *elementIndexVector, std::vector< int > const &permutationHML)
Definition: scf_utils.cc:805
void do_mulliken_atomic_charges(const symmMatrix &densityMatrix, const symmMatrix &S_symm, const BasisInfoStruct &basisInfo, mat::SizesAndBlocks const &matrix_size_block_info, std::vector< int > const &permutationHML, std::vector< int > const &inversePermutationHML, const Molecule &molecule)
Definition: scf_utils.cc:2446
int compute_FDSminusSDF_sparse(int n, symmMatrix &F_symm, symmMatrix &D_symm, symmMatrix &S_symm, normalMatrix &result, ergo_real sparse_threshold)
Definition: scf_utils.cc:2186
Symmetric matrix.
Definition: MatrixBase.h:49
int get_gradient_for_given_mol_and_dens(const IntegralInfo &integralInfo, const Molecule &molecule, const BasisInfoStruct &basisInfo, const symmMatrix &D, ergo_real threshold_integrals_1el, mat::SizesAndBlocks const &matrix_size_block_info, std::vector< int > const &permutationHML, ergo_real *result_gradient_list)
Definition: scf_utils.cc:745
int write_2el_integral_m_file(const BasisInfoStruct &basisInfo, const IntegralInfo &integralInfo)
Definition: scf_utils.cc:1039
int write_full_matrix(int n, const symmMatrix &M, const char *fileName, std::vector< int > const &inversePermutationHML)
Definition: scf_utils.cc:1003
int compute_h_core_matrix_sparse(const IntegralInfo &integralInfo, const Molecule &molecule, const Molecule &extraCharges, ergo_real electric_field_x, ergo_real electric_field_y, ergo_real electric_field_z, const BasisInfoStruct &basisInfo, symmMatrix &H_core_Matrix_sparse, ergo_real threshold_integrals_1el, int noOfThreadsForV, mat::SizesAndBlocks const &matrix_size_block_info, std::vector< int > const &permutationHML, int const create_dipole_mtx=0, std::vector< int > const *const inversePermutationHML=0, std::string const *const calculation_identifier=0, std::string const *const method_and_basis_set=0)
Definition: scf_utils.cc:505