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| subroutine, public | xc_rho_set_types::xc_rho_set_create (rho_set, local_bounds, rho_cutoff, drho_cutoff, tau_cutoff) |
| | allocates and does (minimal) initialization of a rho_set More...
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| subroutine, public | xc_rho_set_types::xc_rho_set_release (rho_set, pw_pool) |
| | releases the given rho_set More...
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| subroutine, public | xc_rho_set_types::xc_rho_set_get (rho_set, can_return_null, rho, drho, norm_drho, rhoa, rhob, norm_drhoa, norm_drhob, rho_1_3, rhoa_1_3, rhob_1_3, laplace_rho, laplace_rhoa, laplace_rhob, drhoa, drhob, rho_cutoff, drho_cutoff, tau_cutoff, tau, tau_a, tau_b, local_bounds) |
| | returns the various attributes of rho_set More...
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| subroutine, public | xc_rho_set_types::xc_rho_set_recover_pw (rho_set, pw_grid, pw_pool, owns_data, rho, drho, norm_drho, rhoa, rhob, norm_drhoa, norm_drhob, rho_1_3, rhoa_1_3, rhob_1_3, laplace_rho, laplace_rhoa, laplace_rhob, drhoa, drhob, tau, tau_a, tau_b) |
| | Shifts association of the requested array to a pw grid Requires that the corresponding component of rho_set is associated If owns_data returns TRUE, the caller has to allocate the data later It is allowed to task for only one component per call. In case of drho, the array is allocated if not internally available and calculated from drhoa and drhob. More...
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| subroutine, public | xc_rho_set_types::xc_rho_set_update (rho_set, rho_r, rho_g, tau, needs, xc_deriv_method_id, xc_rho_smooth_id, pw_pool) |
| | updates the given rho set with the density given by rho_r (and rho_g). The rho set will contain the components specified in needs More...
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1.9.1