integrals_2el_layer.h
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00028 #ifndef INTEGRALS_2EL_LAYER_HEADER
00029 #define INTEGRALS_2EL_LAYER_HEADER
00030
00031 #include "integral_info.h"
00032 #include "basisinfo.h"
00033 #include "integrals_2el.h"
00034 #include "densityfitting.h"
00035
00036
00037 int compute_2e_matrix_list(const BasisInfoStruct & basisInfo,
00038 const IntegralInfo* integralInfo,
00039 const JK::ExchWeights & CAM_params,
00040 ergo_real** resultList,
00041 ergo_real** densList,
00042 int noOfMatrices,
00043 const JK::Params& J_K_params);
00044
00045 int compute_2e_matrix_list_difden(const BasisInfoStruct & basisInfo,
00046 const IntegralInfo* integralInfo,
00047 const JK::ExchWeights & CAM_params,
00048 ergo_real** resultList,
00049 ergo_real** densList,
00050 int noOfMatrices,
00051 const JK::Params& J_K_params);
00052
00053 int compute_2e_matrix_exchange(const BasisInfoStruct & basisInfo,
00054 const IntegralInfo* integralInfo,
00055 const JK::ExchWeights & CAM_params,
00056 ergo_real* K,
00057 ergo_real* dens,
00058 ergo_real threshold);
00059
00060 int compute_2e_matrices_exchange(const BasisInfoStruct & basisInfo,
00061 const IntegralInfo* integralInfo,
00062 const JK::ExchWeights & CAM_params,
00063 int noOfMatrices,
00064 ergo_real** K_list,
00065 ergo_real** D_list,
00066 ergo_real threshold);
00067
00068 int compute_2e_matrix_coulomb(const BasisInfoStruct & basisInfo,
00069 const BasisInfoStruct & basisInfoDensFit,
00070 const IntegralInfo* integralInfo,
00071 ergo_real* J,
00072 ergo_real* dens,
00073 const JK::Params& J_K_params,
00074 DensfitData* U_inverse);
00075
00076
00077
00078 #endif