integral_matrix_wrappers.cc File Reference

#include <string.h>
#include "integral_matrix_wrappers.h"
#include "output.h"
#include "basis_func_pair_list_1el.h"
#include "integrals_1el_potential.h"
#include "operator_matrix.h"
#include "basis_func_pair_list.h"
#include "integrals_2el_boxed.h"
#include "integrals_2el_coulomb.h"
#include "integrals_2el_exchange.h"
#include "integrals_2el_exchange_prep.h"
#include "utilities.h"

Typedefs

typedef int * int_ptr
typedef ergo_realergo_real_ptr

Functions

int compute_V_sparse (const BasisInfoStruct &basisInfo, const IntegralInfo &integralInfo, const Molecule &molecule, ergo_real threshold, ergo_real boxSize, symmMatrix &V, std::vector< int > const &permutationHML)
static int check_diagonal_elements_of_overlap_matrix (int n, const symmMatrix &S_symm)
int compute_overlap_matrix_sparse (const BasisInfoStruct &basisInfo, symmMatrix &S_symm, std::vector< int > const &permutationHML)
int compute_operator_matrix_sparse_symm (const BasisInfoStruct &basisInfo, int pow_x, int pow_y, int pow_z, symmMatrix &A_symm, std::vector< int > const &permutationHML)
int compute_J_by_boxes_sparse (const BasisInfoStruct &basisInfo, const IntegralInfo &integralInfo, const JK::Params &J_K_params, symmMatrix &J, const symmMatrix &densityMatrix_sparse, std::vector< int > const &permutationHML)
static int get_CSR_from_symmMatrix (int n, const symmMatrix &A, std::vector< int > const &inversePermutationHML, csr_matrix_struct &CSR)
static int get_CSR_from_normalMatrix (int n, const normalMatrix &A, std::vector< int > const &inversePermutationHML, csr_matrix_struct &CSR)
int compute_K_by_boxes_sparse (const BasisInfoStruct &basisInfo, const IntegralInfo &integralInfo, const JK::ExchWeights &CAM_params, const JK::Params &J_K_params, symmMatrix &K, symmMatrix &densityMatrix_sparse, std::vector< int > const &permutationHML, std::vector< int > const &inversePermutationHML)
 Returns the exchange matrix multiplied by 0.5.
int compute_K_by_boxes_sparse_nosymm (const BasisInfoStruct &basisInfo, const IntegralInfo &integralInfo, const JK::ExchWeights &CAM_params, const JK::Params &J_K_params, normalMatrix &K, normalMatrix &densityMatrix_sparse, std::vector< int > const &permutationHML, std::vector< int > const &inversePermutationHML)

Typedef Documentation

typedef ergo_real* ergo_real_ptr

typedef int* int_ptr


Function Documentation

static int check_diagonal_elements_of_overlap_matrix ( int  n,
const symmMatrix S_symm 
) [static]

int compute_J_by_boxes_sparse ( const BasisInfoStruct basisInfo,
const IntegralInfo integralInfo,
const JK::Params J_K_params,
symmMatrix J,
const symmMatrix densityMatrix_sparse,
std::vector< int > const &  permutationHML 
)

int compute_K_by_boxes_sparse ( const BasisInfoStruct basisInfo,
const IntegralInfo integralInfo,
const JK::ExchWeights CAM_params,
const JK::Params J_K_params,
symmMatrix K,
symmMatrix densityMatrix_sparse,
std::vector< int > const &  permutationHML,
std::vector< int > const &  inversePermutationHML 
)

Returns the exchange matrix multiplied by 0.5.

To get the correct value multiply K by 2.

int compute_K_by_boxes_sparse_nosymm ( const BasisInfoStruct basisInfo,
const IntegralInfo integralInfo,
const JK::ExchWeights CAM_params,
const JK::Params J_K_params,
normalMatrix K,
normalMatrix densityMatrix_sparse,
std::vector< int > const &  permutationHML,
std::vector< int > const &  inversePermutationHML 
)

int compute_operator_matrix_sparse_symm ( const BasisInfoStruct basisInfo,
int  pow_x,
int  pow_y,
int  pow_z,
symmMatrix A_symm,
std::vector< int > const &  permutationHML 
)

int compute_overlap_matrix_sparse ( const BasisInfoStruct basisInfo,
symmMatrix S_symm,
std::vector< int > const &  permutationHML 
)

int compute_V_sparse ( const BasisInfoStruct basisInfo,
const IntegralInfo integralInfo,
const Molecule molecule,
ergo_real  threshold,
ergo_real  boxSize,
symmMatrix V,
std::vector< int > const &  permutationHML 
)

static int get_CSR_from_normalMatrix ( int  n,
const normalMatrix A,
std::vector< int > const &  inversePermutationHML,
csr_matrix_struct CSR 
) [static]

static int get_CSR_from_symmMatrix ( int  n,
const symmMatrix A,
std::vector< int > const &  inversePermutationHML,
csr_matrix_struct CSR 
) [static]


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