integrals_2el_layer.cc File Reference

#include <stdlib.h>
#include <math.h>
#include "integrals_2el_layer.h"
#include "integrals_2el.h"
#include "integrals_2el_boxed.h"
#include "integrals_2el_coulomb.h"
#include "integrals_2el_exchange.h"
#include "utilities.h"
#include "output.h"
#include "memorymanag.h"
#include "densityfitting.h"

Functions

int compute_2e_matrix_list_difden (const BasisInfoStruct &basisInfo, const IntegralInfo *integralInfo, const JK::ExchWeights &CAM_params, ergo_real **resultList, ergo_real **densList, int noOfMatrices, const JK::Params &J_K_params)
int compute_2e_matrix_list (const BasisInfoStruct &basisInfo, const IntegralInfo *integralInfo, const JK::ExchWeights &CAM_params, ergo_real **resultList, ergo_real **densList, int noOfMatrices, const JK::Params &J_K_params)
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_matrices_exchange (const BasisInfoStruct &basisInfo, const IntegralInfo *integralInfo, const JK::ExchWeights &CAM_params, int noOfMatrices, ergo_real **K_list, ergo_real **D_list, ergo_real threshold)
int compute_2e_matrix_coulomb (const BasisInfoStruct &basisInfo, const BasisInfoStruct &basisInfoDensFit, const IntegralInfo *integralInfo, ergo_real *J, ergo_real *dens, const JK::Params &J_K_params, DensfitData *df_data)

Variables

static ergo_realdifdenSavedDensityMatrix = NULL
static ergo_realdifdenSavedResultFockMatrix = NULL
static int difdensCount = 0

Function Documentation

int compute_2e_matrices_exchange ( const BasisInfoStruct basisInfo,
const IntegralInfo integralInfo,
const JK::ExchWeights CAM_params,
int  noOfMatrices,
ergo_real **  K_list,
ergo_real **  D_list,
ergo_real  threshold 
)

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

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_list ( const BasisInfoStruct basisInfo,
const IntegralInfo integralInfo,
const JK::ExchWeights CAM_params,
ergo_real **  resultList,
ergo_real **  densList,
int  noOfMatrices,
const JK::Params J_K_params 
)

int compute_2e_matrix_list_difden ( const BasisInfoStruct basisInfo,
const IntegralInfo integralInfo,
const JK::ExchWeights CAM_params,
ergo_real **  resultList,
ergo_real **  densList,
int  noOfMatrices,
const JK::Params J_K_params 
)


Variable Documentation

ergo_real* difdenSavedDensityMatrix = NULL [static]

ergo_real* difdenSavedResultFockMatrix = NULL [static]

int difdensCount = 0 [static]


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