ergo
scf_utils.h File Reference

Various utilities used by self-consistent field (SCF) code. More...

#include "molecule.h"
#include "basisinfo.h"
#include "integrals_2el.h"
#include "matrix_typedefs.h"
#include "grid_stream.h"
#include "SCF_statistics.h"

Go to the source code of this file.

Functions

void output_sparsity (int n, const normalMatrix &M, const char *matrixName)
 
void output_sparsity_symm (int n, const symmMatrix &M, const char *matrixName)
 
void output_sparsity_triang (int n, const triangMatrix &M, const char *matrixName)
 
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, ergo_real boxSizeForVT, ergo_real &result_nuclearRepulsionEnergy, 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)
 
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, ergo_real &result_nuclearRepulsionEnergy)
 
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)
 
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.
 
int add_disturbance_to_matrix (int n, symmMatrix &A, ergo_real disturbance, int specificElementCount, const int *elementIndexVector, std::vector< int > const &permutationHML)
 
int get_simple_starting_guess_sparse (int n, int noOfElectrons, symmMatrix &densityMatrix)
 
int write_diag_elements_to_file (int n, const symmMatrix &M, const char *fileName, std::vector< int > const &permutationHML)
 
int get_diag_matrix_from_file (int n, symmMatrix &M, const char *fileName, std::vector< int > const &permutationHML)
 
int write_full_matrix (int n, const symmMatrix &M, const char *fileName, std::vector< int > const &inversePermutationHML)
 
int write_basis_func_coord_file (const BasisInfoStruct &basisInfo)
 
int write_2el_integral_m_file (const BasisInfoStruct &basisInfo, const IntegralInfo &integralInfo)
 
int get_2e_matrix_and_energy_sparse (const BasisInfoStruct &basisInfo, 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, 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.
 
int get_2e_matrices_and_energy_sparse_unrestricted (const BasisInfoStruct &basisInfo, 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, mat::SizesAndBlocks const &matrix_size_block_info, std::vector< int > const &permutationHML, std::vector< int > const &inversePermutationHML)
 
int get_2e_matrices_and_energy_restricted_open (const BasisInfoStruct &basisInfo, 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, mat::SizesAndBlocks const &matrix_size_block_info, std::vector< int > const &permutationHML, std::vector< int > const &inversePermutationHML)
 Computes G_c and G_o.
 
int compute_FDSminusSDF_sparse (int n, symmMatrix &F_symm, symmMatrix &D_symm, symmMatrix &S_symm, normalMatrix &result, ergo_real sparse_threshold)
 
int determine_number_of_electrons_unrestricted (int noOfElectrons, int alpha_beta_diff, int *noOfElectrons_alpha, int *noOfElectrons_beta)
 
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)
 
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)
 
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)
 
void get_exp_value_pos_operator (const BasisInfoStruct &basisInfo, const Molecule &molecule, const symmMatrix &densityMatrix, mat::SizesAndBlocks const &matrix_size_block_info, std::vector< int > const &permutationHML, std::vector< ergo_real > &mean, std::vector< ergo_real > &std)
 
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, const std::string &filename_id="")
 
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)
 
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)
 
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)
 
void create_mtx_files_with_different_orderings (const symmMatrix &A, const std::string &calculation_identifier, const std::string &method_and_basis_set, const std::vector< int > &inversePermutationHML, const BasisInfoStruct &basisInfo)
 

Detailed Description

Various utilities used by self-consistent field (SCF) code.

For example, interface routines converting between HML matrix format used in main SCF code and elementwise format used by integral code.

Author
: Elias Rudberg responsible

Function Documentation

◆ add_disturbance_to_matrix()

int add_disturbance_to_matrix ( int n,
symmMatrix & A,
ergo_real disturbance,
int specificElementCount,
const int * elementIndexVector,
std::vector< int > const & permutationHML )

◆ compute_FDSminusSDF_sparse()

◆ compute_h_core_matrix_simple_dense()

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,
ergo_real & result_nuclearRepulsionEnergy )

◆ compute_h_core_matrix_sparse()

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,
ergo_real boxSizeForVT,
ergo_real & result_nuclearRepulsionEnergy,
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 )

◆ create_mtx_files_with_different_orderings()

void create_mtx_files_with_different_orderings ( const symmMatrix & A,
const std::string & calculation_identifier,
const std::string & method_and_basis_set,
const std::vector< int > & inversePermutationHML,
const BasisInfoStruct & basisInfo )

◆ determine_number_of_electrons_unrestricted()

int determine_number_of_electrons_unrestricted ( int noOfElectrons,
int alpha_beta_diff,
int * noOfElectrons_alpha,
int * noOfElectrons_beta )

◆ do_acc_scan_J()

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 )

◆ do_acc_scan_K()

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 )

◆ do_acc_scan_Vxc()

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 )

◆ do_density_images()

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,
const std::string & filename_id = "" )

◆ do_mulliken_atomic_charges()

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 )

◆ do_mulliken_spin_densities()

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 )

◆ get_2e_matrices_and_energy_restricted_open()

int get_2e_matrices_and_energy_restricted_open ( const BasisInfoStruct & basisInfo,
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,
mat::SizesAndBlocks const & matrix_size_block_info,
std::vector< int > const & permutationHML,
std::vector< int > const & inversePermutationHML )

◆ get_2e_matrices_and_energy_sparse_unrestricted()

int get_2e_matrices_and_energy_sparse_unrestricted ( const BasisInfoStruct & basisInfo,
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,
mat::SizesAndBlocks const & matrix_size_block_info,
std::vector< int > const & permutationHML,
std::vector< int > const & inversePermutationHML )

◆ get_2e_matrix_and_energy_sparse()

int get_2e_matrix_and_energy_sparse ( const BasisInfoStruct & basisInfo,
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,
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.

Both input and output matrices are in sparse form, but full matrix form may be used in intermediate steps. If FMM is not used, full matrix format is applied.

Parameters
basisInfothe used basis set.
moleculeposition of atoms (used for eg. XC grid).
integralInfo- the integral evaluation object.
twoelMatrix_sparse- the evaluation result.
densityMatrix_sparse- the density for which 2e matrix is to be evaluated.
J_K_paramsthe settings of the integral evaluation.
do_xcwhether xc contribution to 2e matrix and energy are to be added. 1 means that the traditional full matrix code should be called, 2 means that the sparse variant is to be used.
energy_2el2el energy contribution
noOfElectronsnumber of electrons...
CAM_paramsa structure containing parameters needed when functionals like CAMB3LYP are used.
gridParamsa structure containing parameters for the grid.
matrix_size_block_infoblock sizes etc for hierarchic matrix library.
get_J_K_Fxc_matricesflag saying if matrices should be saved for statistics/testing purposes. If that feature is active, matrices are saved in parameters J_matrix K_matrix Fxc_matrix .
J_matrixresulting J matrix, if requested.
K_matrixresulting K matrix, if requested.
Fxc_matrixresulting Fxc matrix, if requested.
statsa structure holding SCF statistics.
permutationHML- the permutation of basis functions, needed for transformation between the dense and sparse formats.
inversePermutationHML- the inverse permutation of basis functions, needed for transformation between the dense and sparse formats.

References add_square_matrices(), JK::ExchWeights::alpha, compute_2e_matrix_coulomb(), compute_2e_matrix_exchange(), compute_2e_matrix_list_explicit(), JK::ExchWeights::computeRangeSeparatedExchange, dft_get_xc_mt(), do_output(), get_2e_matrix_and_energy_simple_HF_sparse(), get_2e_matrix_and_energy_simple_sparse(), get_trace(), LOG_AREA_SCF, LOG_CAT_ERROR, LOG_CAT_INFO, BasisInfoStruct::noOfBasisFuncs, output_current_memory_usage(), JK::Params::threshold_J, JK::Params::threshold_K, JK::Params::use_fmm, and JK::Params::use_naive_fockmat_constr.

Referenced by SCF_restricted::get_2e_part_and_energy().

◆ get_diag_matrix_from_file()

int get_diag_matrix_from_file ( int n,
symmMatrix & M,
const char * fileName,
std::vector< int > const & permutationHML )

◆ get_exp_value_pos_operator()

void get_exp_value_pos_operator ( const BasisInfoStruct & basisInfo,
const Molecule & molecule,
const symmMatrix & densityMatrix,
mat::SizesAndBlocks const & matrix_size_block_info,
std::vector< int > const & permutationHML,
std::vector< ergo_real > & mean,
std::vector< ergo_real > & std )

◆ get_gradient_for_given_mol_and_dens()

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 )

◆ get_hf_weight_and_cam_params()

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 )

◆ get_simple_starting_guess_sparse()

int get_simple_starting_guess_sparse ( int n,
int noOfElectrons,
symmMatrix & densityMatrix )

◆ output_sparsity()

void output_sparsity ( int n,
const normalMatrix & M,
const char * matrixName )

◆ output_sparsity_symm()

◆ output_sparsity_triang()

void output_sparsity_triang ( int n,
const triangMatrix & M,
const char * matrixName )

◆ save_symmetric_matrix()

int save_symmetric_matrix ( symmMatrix & A,
const BasisInfoStruct & basisInfo,
const char * fileName,
std::vector< int > const & inversePermutationHML )

Saves specified symmetic matrix to a file of specified name.

Parameters
Athe matrix to save. The matrix must be saved to a backing store already.
basisInfothe basis set description.
fileNameThe file that will contain the matrix. It will be overwritten without further questions.
inversePermutationHMLpermutation information needed when using hierarchic matrices.

References A, ddf_writeShellListAndDensityMatricesToFile(), do_output(), LOG_AREA_SCF, LOG_CAT_INFO, and BasisInfoStruct::noOfBasisFuncs.

Referenced by SCF_restricted::save_final_potential(), and SCF_general::SCF_general().

◆ write_2el_integral_m_file()

int write_2el_integral_m_file ( const BasisInfoStruct & basisInfo,
const IntegralInfo & integralInfo )

◆ write_basis_func_coord_file()

int write_basis_func_coord_file ( const BasisInfoStruct & basisInfo)

◆ write_diag_elements_to_file()

int write_diag_elements_to_file ( int n,
const symmMatrix & M,
const char * fileName,
std::vector< int > const & permutationHML )

◆ write_full_matrix()

int write_full_matrix ( int n,
const symmMatrix & M,
const char * fileName,
std::vector< int > const & inversePermutationHML )