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81bc60eb58
* Fixed energies of non-expected s2 * Moved diag_algorithm in Davdison * Fixed travis * Added print_ci_vector * Documentation * Cleaned qp_set_mo_class.ml * Removed Core in taskserver * Frozen core for heavy atoms * Improved molden module * In sync with manus * Fixed some of the documentation errors |
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| .. | ||
| connected_to_ref.irp.f | ||
| create_excitations.irp.f | ||
| density_matrix.irp.f | ||
| determinants_bitmasks.irp.f | ||
| determinants.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_zmq.template.f | ||
| h_apply.irp.f | ||
| h_apply.template.f | ||
| NEED | ||
| occ_pattern.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 | ||
| 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`.