[nucl_charge_remove] doc: Nuclear charges removed per atom type:double precision size: (nuclei.nucl_num) interface: ezfio, provider [pseudo_klocmax] doc: Maximum value of k for the local component type:integer interface: ezfio,provider [pseudo_n_k] doc: Number of gaussians in the local component type: integer interface: ezfio,provider size: (nuclei.nucl_num,pseudo.pseudo_klocmax) [pseudo_v_k] doc: Coefficients in the local component type: double precision interface: ezfio,provider size: (nuclei.nucl_num,pseudo.pseudo_klocmax) [pseudo_dz_k] doc: Exponents in the local component type: double precision interface: ezfio,provider size: (nuclei.nucl_num,pseudo.pseudo_klocmax) [pseudo_lmax] doc: Maximum angular momentum type:integer interface: ezfio,provider [pseudo_kmax] doc: Maximum number of functions in the non-local component type:integer interface: ezfio,provider [pseudo_n_kl] doc: Number of functions in the non-local component type: integer interface: ezfio,provider size: (nuclei.nucl_num,pseudo.pseudo_kmax,0:pseudo.pseudo_lmax) [pseudo_v_kl] doc: Coefficients in the non-local component type: double precision interface: ezfio,provider size: (nuclei.nucl_num,pseudo.pseudo_kmax,0:pseudo.pseudo_lmax) [pseudo_dz_kl] doc: Exponents in the non-local component type: double precision interface: ezfio,provider size: (nuclei.nucl_num,pseudo.pseudo_kmax,0:pseudo.pseudo_lmax) [do_pseudo] type: logical doc: If `True`, pseudo-potentials are used. interface: ezfio,provider,ocaml default: False [pseudo_grid_size] type: integer doc: Nb of points of the grid for the QMC interfaces interface: ezfio,provider,ocaml default: 1000 [pseudo_grid_rmax] type: double precision doc: R_max of the QMC grid interface: ezfio,provider,ocaml default: 10.0 [ao_pseudo_grid] type: double precision doc: Grid for the QMC interface interface: ezfio size: (ao_basis.ao_num,-pseudo.pseudo_lmax:pseudo.pseudo_lmax,0:pseudo.pseudo_lmax,nuclei.nucl_num,pseudo.pseudo_grid_size) [mo_pseudo_grid] type: double precision doc: Grid for the QMC interface interface: ezfio size: (ao_basis.ao_num,-pseudo.pseudo_lmax:pseudo.pseudo_lmax,0:pseudo.pseudo_lmax,nuclei.nucl_num,pseudo.pseudo_grid_size)