ergo
integral_matrix_wrappers.h File Reference
#include "basisinfo.h"
#include "matrix_typedefs.h"
#include "integrals_2el.h"

Go to the source code of this file.

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)
 
int compute_gradient_of_nucl_and_trDV (const BasisInfoStruct &basisInfo, const IntegralInfo &integralInfo, const Molecule &molecule, ergo_real threshold, ergo_real boxSize, const symmMatrix &densityMatrix_sparse, std::vector< int > const &permutationHML, ergo_real *result_gradient_list)
 
ergo_real get_electron_nuclear_attraction_energy (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)
 
int compute_T_sparse (const BasisInfoStruct &basisInfo, const IntegralInfo &integralInfo, ergo_real threshold, symmMatrix &T, std::vector< int > const &permutationHML)
 
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)
 
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. More...
 
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)
 

Function Documentation

int compute_gradient_of_nucl_and_trDV ( const BasisInfoStruct basisInfo,
const IntegralInfo integralInfo,
const Molecule molecule,
ergo_real  threshold,
ergo_real  boxSize,
const symmMatrix densityMatrix_sparse,
std::vector< int > const &  permutationHML,
ergo_real result_gradient_list 
)
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_overlap_matrix_sparse ( const BasisInfoStruct basisInfo,
symmMatrix S_symm,
std::vector< int > const &  permutationHML 
)
int compute_T_sparse ( const BasisInfoStruct basisInfo,
const IntegralInfo integralInfo,
ergo_real  threshold,
symmMatrix T,
std::vector< int > const &  permutationHML 
)
ergo_real get_electron_nuclear_attraction_energy ( 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 
)