37#if !defined(_XC_MATRIX_SPARSE_H_)
38#define _XC_MATRIX_SPARSE_H_ 1
40#define BEGIN_NAMESPACE(x) namespace x {
41#define END_NAMESPACE(x) }
56 std::vector<int>
const & permutationHML);
62 std::vector<int>
const & permutationHML);
68 std::vector<int>
const & permutationHML);
74 std::vector<int>
const & permutationHML);
Code for setting up basis functions starting from shells.
Contains coefficients needed for quick integral evaluation.
Definition integral_info.h:94
Representation of a molecule as a set of nuclei and total charge.
Definition molecule.h:87
ergo_real real
Definition test.cc:46
Header file with typedefs for matrix and vector types.
Definition grid_matrix.h:42
Definition of the main floating-point datatype used; the ergo_real type.
double ergo_real
Definition realtype.h:69
Definition basisinfo.h:112
A structure describing the grid settings.
Definition grid_params.h:59
MatrixSymmetric< real, matri > symmMatrix
Definition test_LanczosSeveralLargestEig.cc:69
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:274
#define END_NAMESPACE(x)
Definition xc_matrix_sparse.h:41
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:330
#define BEGIN_NAMESPACE(x)
Definition xc_matrix_sparse.h:40
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)
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:418