mirror of
https://github.com/QuantumPackage/qp2.git
synced 20241004 15:15:58 +02:00
22 lines
1.2 KiB
ReStructuredText
22 lines
1.2 KiB
ReStructuredText
============


determinants


============




Contains everything for the computation of the Hamiltonian matrix elements in the basis of orthogonal Slater determinants built on a restricted spinorbitals basis.




The main providers for this module are:




* :option:`determinants n_states`: number of states to be computed


* `psi_det`: list of determinants in the wave function used in many routines/providers of the QP.


* `psi_coef`: list of coefficients, for all :option:`determinants n_states` states, and all determinants.




The main routines for this module are:




* `i_H_j`: computes the Hamiltonian matrix element between two arbitrary Slater determinants.


* `i_H_j_s2`: computes the Hamiltonian and (:math:`S^2`) matrix element between two arbitrary Slater determinants.


* `i_H_j_verbose`: returns the decomposition in terms of one and twobody components of the Hamiltonian matrix elements between two arbitrary Slater determinants. Also return the fermionic phase factor.


* `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`.
