mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-12-30 15:15:38 +01:00
| .. | ||
| connected_to_ref.irp.f | ||
| create_excitations.irp.f | ||
| density_matrix.irp.f | ||
| determinants_bitmasks.irp.f | ||
| determinants.irp.f | ||
| dipole_moments.irp.f | ||
| energy.irp.f | ||
| example.irp.f | ||
| EZFIO.cfg | ||
| filter_connected.irp.f | ||
| fock_diag.irp.f | ||
| h_apply_nozmq.template.f | ||
| h_apply.irp.f | ||
| h_apply.template.f | ||
| NEED | ||
| prune_wf.irp.f | ||
| psi_cas.irp.f | ||
| psi_energy_mono_elec.irp.f | ||
| README.rst | ||
| ref_bitmask.irp.f | ||
| s2.irp.f | ||
| single_excitation_two_e.irp.f | ||
| single_excitations.irp.f | ||
| slater_rules_wee_mono.irp.f | ||
| slater_rules.irp.f | ||
| sort_dets_ab.irp.f | ||
| spindeterminants.ezfio_config | ||
| spindeterminants.irp.f | ||
| tr_density_matrix.irp.f | ||
| two_e_density_matrix.irp.pouet | ||
| utils.irp.f | ||
| zmq.irp.f | ||
============ determinants ============ Contains everything for the computation of the Hamiltonian matrix elements in the basis of orthogonal Slater determinants built on a restricted spin-orbitals basis. The main providers for this module are: * :option:`determinants n_states`: number of states to be computed * :c:data:`psi_det`: list of determinants in the wave function used in many routines/providers of the |QP|. * :c:data:`psi_coef`: list of coefficients, for all :option:`determinants n_states` states, and all determinants. The main routines for this module are: * :c:func:`i_H_j`: computes the Hamiltonian matrix element between two arbitrary Slater determinants. * :c:func:`i_H_j_s2`: computes the Hamiltonian and (|S^2|) matrix element between two arbitrary Slater determinants. * :c:func:`i_H_j_verbose`: returns the decomposition in terms of one- and two-body components of the Hamiltonian matrix elements between two arbitrary Slater determinants. Also return the fermionic phase factor. * :c:func:`i_H_psi`: computes the Hamiltonian matrix element between an arbitrary Slater determinant and a wave function composed of a sum of arbitrary Slater determinants. For an example of how to use these routines and providers, take a look at :file:`example.irp.f`.