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49e9488f62
* fixed laplacian of aos * corrected the laplacians of aos * added dft_one_e * added new feature for new dft functionals * changed the configure to add new functionals * changed the configure * added dft_one_e/README.rst * added README.rst in new_functionals * added source/programmers_guide/new_ks.rst * Thesis Yann * Added gmp installation in configure * improved qp_e_conv_fci * Doc * Typos * Added variance_max * Fixed completion in qp_create * modif TODO * fixed DFT potential for n_states gt 1 * improved pot pbe * trying to improve sr PBE * fixed potential pbe * fixed the vxc smashed for pbe sr and normal * Comments in selection * bug fixed by peter * Fixed bug with zero beta electrons * Update README.rst * Update e_xc_new_func.irp.f * Update links.rst * Update quickstart.rst * Update quickstart.rst * updated cipsi * Fixed energies of non-expected s2 (#9) * Moved diag_algorithm in Davdison |
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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:`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`.