mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-08-14 21:48:28 +02:00
22 lines
1.3 KiB
ReStructuredText
22 lines
1.3 KiB
ReStructuredText
============
|
|
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`.
|