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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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exc_max.irp.f | ||
EZFIO.cfg | ||
NEED | ||
pert_single.irp.f | ||
perturbation.irp.f | ||
perturbation.template.f | ||
pt2_equations.irp.f | ||
README.rst | ||
selection.irp.f | ||
var_pt2_ratio_provider.irp.f |
============ perturbation ============ All subroutines in ``*.irp.f`` starting with `pt2_` in the current directory are perturbation computed using the routine `i_H_psi`. Other cases are not allowed. The arguments of the `pt2_` are always: .. code-block:: fortran subroutine pt2_...( & psi_ref, & psi_ref_coefs, & E_refs, & det_pert, & c_pert, & e_2_pert, & H_pert_diag, & Nint, & Ndet, & N_st ) integer , intent(in) :: Nint,Ndet,N_st integer(bit_kind), intent(in) :: psi_ref(Nint,2,Ndet) double precision , intent(in) :: psi_ref_coefs(Ndet,N_st) double precision , intent(in) :: E_refs(N_st) integer(bit_kind), intent(in) :: det_pert(Nint,2) double precision , intent(out) :: c_pert(N_st),e_2_pert(N_st),H_pert_diag `psi_ref` bitstring of the determinants present in the various `N_st` states `psi_ref_coefs` coefficients of the determinants on the various `N_st` states `E_refs` Energy of the various `N_st` states `det_pert` Perturber determinant `c_pert` Perturbative coefficients for the various states `e_2_pert` Perturbative energetic contribution for the various states `H_pert_diag` Diagonal |H| matrix element of the perturber `Nint` Should be equal to `N_int` `Ndet` Number of determinants `i` in |Psi| on which we apply <det_pert | |H| | `i`> `N_st` Number of states