ergo
densitymanager.h File Reference
#include "basisinfo.h"

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Functions

int get_no_of_primitives_for_density (ergo_real cutoff, const ergo_real *dmat, const BasisInfoStruct &basisInfo)
 
int get_density (const BasisInfoStruct &basisInfo, const ergo_real *dmat, ergo_real cutoff, int maxCountRho, DistributionSpecStruct *resultRho)
 
ergo_real integrate_density_in_box (int nPrims, DistributionSpecStruct *rho, ergo_real mid_x, ergo_real mid_y, ergo_real mid_z, ergo_real box_width)
 
ergo_real integrate_density_in_box_2 (int nPrims, DistributionSpecStruct *rho, ergo_real *minVect, ergo_real *maxVect)
 

Function Documentation

◆ get_density()

◆ get_no_of_primitives_for_density()

int get_no_of_primitives_for_density ( ergo_real  cutoff,
const ergo_real dmat,
const BasisInfoStruct basisInfo 
)

◆ integrate_density_in_box()

ergo_real integrate_density_in_box ( int  nPrims,
DistributionSpecStruct rho,
ergo_real  mid_x,
ergo_real  mid_y,
ergo_real  mid_z,
ergo_real  box_width 
)

◆ integrate_density_in_box_2()

ergo_real integrate_density_in_box_2 ( int  nPrims,
DistributionSpecStruct rho,
ergo_real minVect,
ergo_real maxVect 
)