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(git:b77b4be)
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(git:b77b4be)
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Calculate the Perdew-Zunger 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 | pz_info (method, lsd, reference, shortform, needs, max_deriv) |
| Return some info on the functionals. | |
| subroutine, public | pz_lda_eval (method, rho_set, deriv_set, order, pz_params) |
| 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-Zunger correlation energy If no order argument is given, then the routine calculates just the energy. | |
| subroutine, public | pz_lsd_eval (method, rho_set, deriv_set, order, pz_params) |
| 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-Zunger correlation energy If no order argument is given, then the routine calculates just the energy. | |
Calculate the Perdew-Zunger 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_zunger::pz_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 | ||
| ) |
Return some info on the functionals.
| method | ... |
| lsd | ... |
| reference | CHARACTER(*), INTENT(OUT), OPTIONAL - full reference |
| shortform | CHARACTER(*), INTENT(OUT), OPTIONAL - short reference |
| needs | ... |
| max_deriv | ... |
Definition at line 69 of file xc_perdew_zunger.F.
| subroutine, public xc_perdew_zunger::pz_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, | ||
| type(section_vals_type), pointer | pz_params | ||
| ) |
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-Zunger correlation energy If no order argument is given, then the routine calculates just the energy.
| method | ... |
| rho_set | ... |
| deriv_set | ... |
| order | INTEGER, OPTIONAL - order of derivatives to calculate order must lie between -3 and 3. If it is negative then only that order will be calculated, otherwise all derivatives up to that order will be calculated. |
| pz_params | input parameter (scaling) |
Definition at line 136 of file xc_perdew_zunger.F.
| subroutine, public xc_perdew_zunger::pz_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, | ||
| type(section_vals_type), pointer | pz_params | ||
| ) |
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-Zunger correlation energy If no order argument is given, then the routine calculates just the energy.
| method | ... |
| rho_set | ... |
| deriv_set | ... |
| order | INTEGER, OPTIONAL - order of derivatives to calculate order must lie between -3 and 3. If it is negative then only that order will be calculated, otherwise all derivatives up to that order will be calculated. |
| pz_params | input parameter (scaling) |
Definition at line 268 of file xc_perdew_zunger.F.
1.9.8