 |
(git:08825b9)
|
|
(git:08825b9)
|
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. More...
Functions/Subroutines | |
| subroutine, public | perdew_wang_info (method, lsd, reference, shortform, needs, max_deriv, scale) |
| Return some info on the functionals. | |
| subroutine, public | 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. | |
| subroutine, public | 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. | |
| subroutine, public | perdew_wang_fxc_calc (rho_a, rho_b, fxc_aa, fxc_ab, fxc_bb, scalec, eps_rho) |
| ... | |
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.
| subroutine, public xc_perdew_wang::perdew_wang_info | ( | integer, intent(in) | method, |
| logical, intent(in) | lsd, | ||
| character(len=*), intent(out), optional | reference, | ||
| character(len=*), intent(out), optional | shortform, | ||
| type(xc_rho_cflags_type), intent(inout), optional | needs, | ||
| integer, intent(out), optional | max_deriv, | ||
| real(kind=dp), intent(in) | scale ) |
Return some info on the functionals.
| method | ... |
| lsd | ... |
| reference | full reference |
| shortform | short reference |
| needs | ... |
| max_deriv | ... |
| scale | ... |
Definition at line 66 of file xc_perdew_wang.F.
| subroutine, public xc_perdew_wang::perdew_wang_lda_eval | ( | integer, intent(in) | method, |
| type(xc_rho_set_type), intent(in) | rho_set, | ||
| type(xc_derivative_set_type), intent(in) | deriv_set, | ||
| integer, intent(in) | order, | ||
| real(kind=dp), intent(in) | 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.
| method | ... |
| rho_set | ... |
| deriv_set | ... |
| order | maximum order of derivatives to calculate order must lie between 0 and 3. |
| scale | ... |
Definition at line 206 of file xc_perdew_wang.F.
| subroutine, public xc_perdew_wang::perdew_wang_lsd_eval | ( | integer, intent(in) | method, |
| type(xc_rho_set_type), intent(in) | rho_set, | ||
| type(xc_derivative_set_type), intent(in) | deriv_set, | ||
| integer, intent(in), optional | order, | ||
| real(kind=dp), intent(in) | 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.
| method | ... |
| rho_set | ... |
| deriv_set | ... |
| order | maximum order of derivatives to calculate order must lie between 0 and 3. |
| scale | ... |
Definition at line 329 of file xc_perdew_wang.F.
| subroutine, public xc_perdew_wang::perdew_wang_fxc_calc | ( | type(pw_r3d_rs_type), intent(in) | rho_a, |
| type(pw_r3d_rs_type), intent(in) | rho_b, | ||
| type(pw_r3d_rs_type), intent(inout) | fxc_aa, | ||
| type(pw_r3d_rs_type), intent(inout) | fxc_ab, | ||
| type(pw_r3d_rs_type), intent(inout) | fxc_bb, | ||
| real(kind=dp), intent(in) | scalec, | ||
| real(kind=dp), intent(in) | eps_rho ) |
...
| rho_a | ... |
| rho_b | ... |
| fxc_aa | ... |
| fxc_ab | ... |
| fxc_bb | ... |
| scalec | ... |
| eps_rho | ... |
Definition at line 484 of file xc_perdew_wang.F.
1.15.0