ergo
integrals_2el_layer.h File Reference

Functions for computing dense Coulomb and HF exchange matrices. More...

#include "integral_info.h"
#include "basisinfo.h"
#include "integrals_2el.h"

Go to the source code of this file.

Functions

int compute_2e_matrix_exchange (const BasisInfoStruct &basisInfo, const IntegralInfo &integralInfo, const JK::ExchWeights &CAM_params, ergo_real *K, ergo_real *dens, ergo_real threshold)
 
int compute_2e_matrix_coulomb (const BasisInfoStruct &basisInfo, const IntegralInfo &integralInfo, ergo_real *J, ergo_real *dens, const JK::Params &J_K_params)
 

Detailed Description

Functions for computing dense Coulomb and HF exchange matrices.

Author
: Elias Rudberg responsible

Function Documentation

◆ compute_2e_matrix_coulomb()

int compute_2e_matrix_coulomb ( const BasisInfoStruct basisInfo,
const IntegralInfo integralInfo,
ergo_real J,
ergo_real dens,
const JK::Params J_K_params 
)

◆ compute_2e_matrix_exchange()

int compute_2e_matrix_exchange ( const BasisInfoStruct basisInfo,
const IntegralInfo integralInfo,
const JK::ExchWeights CAM_params,
ergo_real K,
ergo_real dens,
ergo_real  threshold 
)