Go to the source code of this file.
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module | xc_perdew_wang |
| Calculate the Perdew-Wang correlation potential and energy density and ist derivatives with respect to the spin-up and spin-down densities up to 3rd order.
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subroutine, public | xc_perdew_wang::perdew_wang_info (method, lsd, reference, shortform, needs, max_deriv, scale) |
| Return some info on the functionals. More...
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subroutine, public | xc_perdew_wang::perdew_wang_lda_eval (method, rho_set, deriv_set, order, scale) |
| Calculate the correlation energy and its derivatives wrt to rho (the electron density) up to 3rd order. This is the LDA version of the Perdew-Wang correlation energy If no order argument is given, then the routine calculates just the energy. More...
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subroutine, public | xc_perdew_wang::perdew_wang_lsd_eval (method, rho_set, deriv_set, order, scale) |
| Calculate the correlation energy and its derivatives wrt to rho (the electron density) up to 3rd order. This is the LSD version of the Perdew-Wang correlation energy If no order argument is given, then the routine calculates just the energy. More...
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subroutine, public | xc_perdew_wang::perdew_wang_fxc_calc (rho_a, rho_b, fxc_aa, fxc_ab, fxc_bb, scalec, eps_rho) |
| ... More...
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