mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-06-01 18:25:17 +02:00
| .. | ||
| davidson_parallel.irp.f | ||
| diagonalization_hs2_dressed.irp.f | ||
| diagonalize_ci.irp.f | ||
| EZFIO.cfg | ||
| input.irp.f | ||
| NEED | ||
| print_e_components.irp.f | ||
| README.rst | ||
| u0_h_u0.irp.f | ||
| u0_wee_u0.irp.f | ||
======== davidson ======== Abstract module for Davidson's diagonalization. It contains everything required for the Davidson algorithm, dressed or not. If a dressing is used, the dressing column should be defined and the :ref:`module_davidson_dressed` module should be used. If no dressing is required, the :ref:`module_davidson` module should be used, and it has a default zero dressing vector. The important providers for that module are: #. :c:data:`psi_energy` which is the expectation value over the wave function (:c:data:`psi_det`, :c:data:`psi_coef`) of the Hamiltonian, dressed or not. It uses the general subroutine :c:func:`u_0_H_u_0`. #. :c:data:`psi_energy_two_e` which is the expectation value over the wave function (:c:data:`psi_det`, :c:data:`psi_coef`) of the standard two-electron Coulomb operator. It uses the general routine :c:func:`u_0_H_u_0_two_e`.