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ampsci
c++ program for high-precision atomic structure calculations of single-valence systems
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Functions and classes for Configuration Interaction calculations. More...
Classes | |
| class | CSF2 |
| Very basic two-electron CSF. Only two-electron is implemented. More... | |
| struct | ConfigInfo |
| Basic configuration info for each CI level solution. More... | |
| class | PsiJPi |
| Stores the CI Solutions for given J and parity (only two-electron). More... | |
Functions | |
| double | CSF2_Coulomb (const Coulomb::QkTable &qk, DiracSpinor::Index v, DiracSpinor::Index w, DiracSpinor::Index x, DiracSpinor::Index y, int twoJ) |
| Calculates the anti-symmetrised Coulomb integral for 2-particle states: C1*C2*(g_abcd-g_abdc), where Cs are C.G. coefficients. | |
| double | CSF2_Sigma2 (const Coulomb::LkTable &Sk, DiracSpinor::Index v, DiracSpinor::Index w, DiracSpinor::Index x, DiracSpinor::Index y, int twoJ) |
| Calculates the correlation [Sigma(2)] correction to CSF2_Coulomb(). Sk is the table of two-body single-particle matrix elements of Sigma_2. | |
| double | CSF2_Breit (const Coulomb::WkTable &Bk, DiracSpinor::Index v, DiracSpinor::Index w, DiracSpinor::Index x, DiracSpinor::Index y, int twoJ) |
| Calculates the anti-symmetrised Breit integral for 2-particle states: C1*C2*(b_abcd-b_abdc), where Cs are C.G. coefficients. | |
| double | Sigma2_AB (const CI::CSF2 &A, const CI::CSF2 &B, int twoJ, const Coulomb::LkTable &Sk) |
| Calculates the Sigma(2) correction to Hab() | |
| double | Breit_AB (const CI::CSF2 &A, const CI::CSF2 &B, int twoJ, const Coulomb::WkTable &Bk) |
| Calculates the Breit correction to Hab() | |
| double | Hab (const CI::CSF2 &A, const CI::CSF2 &B, int twoJ, const Coulomb::meTable< double > &h1, const Coulomb::QkTable &qk) |
| Determines CI Hamiltonian matrix element for two 2-particle CSFs, a and b. Does NOT include Sigma(2) matrix, but does include Sigma1 (if it's in h1) | |
| Coulomb::meTable< double > | calculate_h1_table (const std::vector< DiracSpinor > &ci_basis, const std::vector< DiracSpinor > &s1_basis_core, const std::vector< DiracSpinor > &s1_basis_excited, const Coulomb::QkTable &qk, bool include_Sigma1) |
| Calculates table of single-particle matrix elements of one-body Hamiltonian. Note: assumes basis are Hartree-Fock eigenstates! | |
| Coulomb::meTable< double > | calculate_h1_table (const std::vector< DiracSpinor > &ci_basis, const MBPT::CorrelationPotential &Sigma, bool include_Sigma1) |
| Coulomb::LkTable | calculate_Sk (const std::string &filename, const std::vector< DiracSpinor > &cis2_basis, const std::vector< DiracSpinor > &s2_basis_core, const std::vector< DiracSpinor > &s2_basis_excited, const Coulomb::QkTable &qk, int max_k, bool exclude_wrong_parity_box, bool no_new_integrals=false) |
| Calculates table of single-particle matrix elements of two-body Sigma_2 operator. | |
| Coulomb::WkTable | calculate_Bk (const std::string &bk_filename, const HF::Breit *const pBr, const std::vector< DiracSpinor > &ci_basis, int max_k) |
| Calculates table of single-particle matrix elements of two-body Breit operator. | |
| std::vector< DiracSpinor > | basis_subset (const std::vector< DiracSpinor > &basis, const std::string &subset_string, const std::string &frozen_core_string="") |
| Takes a subset of input basis according to subset_string. Only states not included in frozen_core_string are included. | |
| double | ReducedME (const LinAlg::View< const double > &cA, const std::vector< CI::CSF2 > &CSFAs, int twoJA, const LinAlg::View< const double > &cB, const std::vector< CI::CSF2 > &CSFBs, int twoJB, const Coulomb::meTable< double > &h, int K_rank, int Parity) |
| Calculate reduced matrix elements between two CI states. More... | |
| double | RME_CSF2 (const CI::CSF2 &X, int twoJX, const CI::CSF2 &V, int twoJV, const Coulomb::meTable< double > &h, int K_rank) |
| Calculate reduce ME between two 2-particle CSFs - XXX not quite right?? | |
| std::pair< int, int > | Term_S_L (int l1, int l2, int twoJ, double gJ_target) |
| Determines best-fit for S and L for two-electron state by matching g-factor. | |
| std::string | Term_Symbol (int two_J, int L, int two_S, int parity) |
| Returns Term_Symbol as string. | |
| std::string | Term_Symbol (int L, int two_S, int parity) |
| Returns Term_Symbol as string, without J part. | |
| LinAlg::Matrix< double > | construct_Hci (const PsiJPi &psi, const Coulomb::meTable< double > &h1, const Coulomb::QkTable &qk, const Coulomb::WkTable *Bk=nullptr, const Coulomb::LkTable *Sk=nullptr) |
| Constructs the CI matrix, optionally including Sigma corrections. More... | |
| double | ReducedME (const PsiJPi &As, std::size_t iA, const PsiJPi &Bs, std::size_t iB, const Coulomb::meTable< double > &h, int K_rank, int Parity) |
| Calculate reduced matrix elements between two CI states. More... | |
| std::vector< PsiJPi > | configuration_interaction (const IO::InputBlock &input, const Wavefunction &wf) |
| Runs configuration interaction with options specified by input. Returns a list of PsiJPi (set of CI solutions for list of J/Pi) | |
| PsiJPi | run_CI (const std::vector< DiracSpinor > &ci_sp_basis, int twoJ, int parity, int num_solutions, const Coulomb::meTable< double > &h1, const Coulomb::QkTable &qk, const Coulomb::WkTable &Bk, const Coulomb::LkTable &Sk, bool include_Sigma2, std::ostream &outstream=std::cout) |
| Performs CI for specified J and Pi. | |
| bool | operator== (const CSF2 &A, const CSF2 &B) |
| bool | operator!= (const CSF2 &A, const CSF2 &B) |
| std::vector< CSF2 > | form_CSFs (int twoJ, int parity, const std::vector< DiracSpinor > &cisp_basis) |
| Forms list of all possible (2-particle) CSFs with given J and parity. | |
Functions and classes for Configuration Interaction calculations.
| LinAlg::Matrix< double > CI::construct_Hci | ( | const PsiJPi & | psi, |
| const Coulomb::meTable< double > & | h1, | ||
| const Coulomb::QkTable & | qk, | ||
| const Coulomb::WkTable * | Bk = nullptr, |
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| const Coulomb::LkTable * | Sk = nullptr |
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| ) |
Constructs the CI matrix, optionally including Sigma corrections.
h1 is table of one-body <a|h1|b> matrix elements, and may include Sigma_1. qk contains two-body Coulomb integrals <vw|q^k|xy>. Sk is optional; if given, constains two-body <vw|Sigma_2|xy> corrections.
| double CI::ReducedME | ( | const LinAlg::View< const double > & | cA, |
| const std::vector< CI::CSF2 > & | CSFAs, | ||
| int | twoJA, | ||
| const LinAlg::View< const double > & | cB, | ||
| const std::vector< CI::CSF2 > & | CSFBs, | ||
| int | twoJB, | ||
| const Coulomb::meTable< double > & | h, | ||
| int | K_rank, | ||
| int | Parity | ||
| ) |
Calculate reduced matrix elements between two CI states.
cA is CI expansion coefficients (row if CI eigenvector matrix). h is lookup table of single-particle matrix elements of operator.
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inline |
Calculate reduced matrix elements between two CI states.
As is a PsiJPi (set of CI solutions for given J and pi), iA is which solution to calculate for. h is lookup table of single-particle matrix elements of operator.
1.9.1