28 #ifndef DENSITYFITTING_HEADER 29 #define DENSITYFITTING_HEADER 40 unsigned using_file:1;
ergo_real * ptr
Definition: densityfitting.h:38
double ergo_real
Definition: realtype.h:53
DensfitData * densfit_init(const IntegralInfo *integralInfo, const BasisInfoStruct &basisInfoDensFit)
Definition: densityfitting.cc:890
Definition: densityfitting.h:37
FILE * f
Definition: densityfitting.h:39
int densfit_compute_alpha_beta_matrix_inverse(const IntegralInfo *integralInfo, const BasisInfoStruct &basisInfoDensFit, ergo_real *result_U_inverse)
Definition: densityfitting.cc:827
Contains coefficients needed for quick integral evaluation.
Definition: integral_info.h:81
int densfit_compute_gamma(const IntegralInfo *integralInfo, const BasisInfoStruct &basisInfoMain, const BasisInfoStruct &basisInfoDensFit, ergo_real *densityMatrix, ergo_real *result_gamma, ergo_real threshold)
Definition: densityfitting.cc:760
int densfit_compute_c_vector(const IntegralInfo *integralInfo, const BasisInfoStruct &basisInfoDensFit, DensfitData *U_inverse, ergo_real *gamma, ergo_real *result_c_vector)
Definition: densityfitting.cc:935
Definition: basisinfo.h:111
void densfit_destroy(DensfitData *p)
Definition: densityfitting.cc:926
int densfit_compute_J(const IntegralInfo *integralInfo, const BasisInfoStruct &basisInfoMain, const BasisInfoStruct &basisInfoDensFit, ergo_real *c_vector, ergo_real *result_J, ergo_real threshold)
Definition: densityfitting.cc:977