21 #include "../global.h"
73 size_t find_excited_orb(
const BasisSet & basis,
const arma::vec & xco,
const arma::mat & C,
int nocc);
76 size_t get_excited_atom_idx(std::vector<atom_t> & at);
79 std::vector<size_t> atom_list(
const BasisSet & basis,
size_t xcatom,
bool verbose);
82 std::vector<double> norm_occ(
size_t nocc);
84 std::vector<double> tp_occ(
size_t excited,
size_t nocc);
86 std::vector<double> xch_occ(
size_t excited,
size_t nocc);
88 std::vector<double> fch_occ(
size_t excited,
size_t nocc);
91 size_t localize(
const BasisSet & basis,
int nocc,
size_t xcatom, arma::mat & C,
const std::string & state,
int iorb);
void set_core(const arma::vec &c)
Set core hole state [Iannuzzi and Hütter, PCCP 9, 1559 (2007)].
Definition: xrsscf-base.cpp:44
int noccb
Number of beta electrons.
Definition: xrsscf.h:40
arma::vec coreorb
Initial core hole orbital, used to identify the state by maximal overlap.
Definition: xrsscf.h:43
size_t half_hole_ls(size_t xcatom, uscf_t &sol, convergence_t conv, dft_t dft)
Compute TP solution using line search (slow!)
size_t full_hole_ls(size_t xcatom, uscf_t &sol, convergence_t conv, dft_t dft, bool xch)
Compute 1st core-excited state using line search (slow!)
DFT settings.
Definition: scf.h:59
Convergence criteria.
Definition: scf.h:49
void Fock_half_hole(uscf_t &sol, dft_t dft, const std::vector< double > &occa, const std::vector< double > &occb, DFTGrid &grid, DFTGrid &nlgrid) const
Get Fock operator for TP state.
size_t full_hole(uscf_t &sol, convergence_t conv, dft_t dft, bool xch)
Compute 1st core-excited state.
Unrestricted solver info.
Definition: scf.h:139
bool spin
Excite beta spin?
Definition: xrsscf.h:36
Settings used for a calculations.
Definition: settings.h:74
void Fock_full_hole(uscf_t &sol, dft_t dft, const std::vector< double > &occa, const std::vector< double > &occb, DFTGrid &grid, DFTGrid &nlgrid, bool xch) const
Get Fock operator for 1st core-excited state.
arma::vec get_core() const
Get core hole state.
Definition: xrsscf-base.cpp:48
Self-consistent field solver routines.
Definition: scf.h:205
DFT quadrature grid.
Definition: dftgrid.h:475
Basis set.
Definition: basis.h:187
size_t half_hole(uscf_t &sol, convergence_t conv, dft_t dft)
Compute TP solution.
int nocca
Number of alpha electrons.
Definition: xrsscf.h:38
~XRSSCF()
Destructor.
Definition: xrsscf-base.cpp:41
Checkpointing class.
Definition: checkpoint.h:69
XRSSCF(const BasisSet &basis, const Settings &set, Checkpoint &chkpt, bool spin)
Constructor.
Definition: xrsscf-base.cpp:34