scf_utils.h File Reference

#include "molecule.h"
#include "basisinfo.h"
#include "integrals_2el.h"
#include "matrix_typedefs.h"
#include "densityfitting.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, 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)
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 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.
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)
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.
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 get_dipole_moment (const symmMatrix &densityMatrix, const BasisInfoStruct &basisInfo, mat::SizesAndBlocks const &matrix_size_block_info, std::vector< int > const &permutationHML, const Molecule &molecule)
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 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)


Function Documentation

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

int compute_FDSminusSDF_sparse ( int  n,
symmMatrix F_symm,
symmMatrix D_symm,
symmMatrix S_symm,
normalMatrix result,
ergo_real  sparse_threshold 
)

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 
)

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 
)

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

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 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 
)

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.

G_c is defined as J_a + J_b + K_a + K_b. G_o is defined as J_a + J_b + K_a.

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 
)

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.

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

Parameters:
basisInfo the used basis set.
basisInfoDensFit the auxiliary basis set (may be NULL).
molecule position 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_params the settings of the integral evaluation.
do_xc whether 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_2el 2el energy contribution
noOfElectrons number of electrons...
CAM_params a structure containing parameters needed when functionals like CAMB3LYP are used.
gridParams a structure containing parameters for the grid.
df_data parameters related to density fitting.
matrix_size_block_info block sizes etc for hierarchic matrix library.
get_J_K_Fxc_matrices flag saying if matrices should be saved for statistics/testing purposes. If that feature is active, matrices are saved in parameters
J_matrix@param K_matrix
Fxc_matrix .
stats a 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.

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

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 
)

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 
)

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

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 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:
A the matrix to save. The matrix must be saved to a backing store already.
basisInfo the basis set description.
fileName The file that will contain the matrix. It will be overwritten without further questions.
inversePermutationHML permutation information needed when using hierarchic matrices.

int write_basis_func_coord_file ( const BasisInfoStruct basisInfo  ) 

int write_diag_elements_to_file ( int  n,
const 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 
)


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