28 #if !defined(_XC_MATRIX_SPARSE_H_)
29 #define _XC_MATRIX_SPARSE_H_ 1
31 #define BEGIN_NAMESPACE(x) namespace x {
32 #define END_NAMESPACE(x) }
44 const
Molecule& mol, const Dft::GridParams& gss,
47 std::vector<
int> const & permutationHML);
50 const
Molecule& mol, const Dft::GridParams& gss,
53 std::vector<
int> const & permutationHML);
56 const
Molecule& mol, const Dft::GridParams& gss,
int nElectrons,
59 std::vector<
int> const & permutationHML);
62 const
Molecule& mol, const Dft::GridParams& gss,
int nElectrons,
65 std::vector<
int> const & permutationHML);
double ergo_real
Definition: realtype.h:53
#define END_NAMESPACE(x)
Definition: xc_matrix_sparse.h:32
#define BEGIN_NAMESPACE(x)
Definition: xc_matrix_sparse.h:31
real getXC_mt(const BasisInfoStruct &bis, const IntegralInfo &integralInfo, const Molecule &mol, const Dft::GridParams &gss, int nElectrons, const symmMatrix &dens, symmMatrix &xcm, real *xcEnergy, std::vector< int > const &permutationHML)
Definition: xc_matrix_sparse.cc:269
Representation of a molecule as a set of nuclei and total charge.
Definition: molecule.h:76
Contains coefficients needed for quick integral evaluation.
Definition: integral_info.h:81
real getUXC_seq(const BasisInfoStruct &bis, const IntegralInfo &integralInfo, const Molecule &mol, const Dft::GridParams &gss, int nElectrons, const symmMatrix &densA, const symmMatrix &densB, symmMatrix &xcA, symmMatrix &xcB, real *xcEnergy, std::vector< int > const &permutationHML)
Definition: xc_matrix_sparse.cc:413
real getUXC_mt(const BasisInfoStruct &bis, const IntegralInfo &integralInfo, const Molecule &mol, const Dft::GridParams &gss, int nElectrons, const symmMatrix &densA, const symmMatrix &densB, symmMatrix &xcA, symmMatrix &xcB, real *xcEnergy, std::vector< int > const &permutationHML)
Definition: basisinfo.h:111
ergo_real real
Definition: cubature_rules.h:33
Header file with typedefs for matrix and vector types.
real getXC_seq(const BasisInfoStruct &bis, const IntegralInfo &integralInfo, const Molecule &mol, const Dft::GridParams &gss, int nelectrons, const symmMatrix &dmat, symmMatrix &ksm, real *edfty, std::vector< int > const &permutationHML)
Definition: xc_matrix_sparse.cc:325
ergo_real real
Definition: xc_matrix_sparse.h:39