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| .. | ||
| davidson_parallel.irp.f | ||
| diagonalization_hs2_dressed.irp.f | ||
| diagonalize_ci.irp.f | ||
| EZFIO.cfg | ||
| input.irp.f | ||
| NEED | ||
| parameters.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:`davidson_dressed` module should be used. If no dressing is required, the :ref:`davidson` module should be used, and it has a default zero dressing vector. The important providers for that module are: # `psi_energy` which is the expectation value over the wave function (`psi_det`, `psi_coef`) of the Hamiltonian, dressed or not. It uses the general subroutine `u_0_H_u_0`. # `psi_energy_two_e` which is the expectation value over the wave function (`psi_det`, `psi_coef`) of the standard two-electrons coulomb operator. It uses the general routine `u_0_H_u_0_two_e`.