 |
(git:bb35279)
|
|
(git:bb35279)
|
https://en.wikipedia.org/wiki/Finite_difference_coefficient More...
Functions/Subroutines | |
| subroutine, public | qs_fxc_analytic (rho0, rho1_r, tau1_r, xc_section, auxbas_pw_pool, is_triplet, v_xc, v_xc_tau, spinflip) |
| ... | |
| subroutine, public | qs_fxc_fdiff (ks_env, rho0_struct, rho1_struct, xc_section, accuracy, is_triplet, fxc_rho, fxc_tau) |
| ... | |
| subroutine, public | qs_fgxc_analytic (rho0_struct, rho1_struct, xc_section, pw_pool, fxc_rho, fxc_tau, gxc_rho, gxc_tau, spinflip) |
| Calculates the values at the grid points in real space (r_i), of the second and third functional derivatives of the exchange-correlation energy functional. fxc_rho(r_i) = fxc[n](r_i)*n^(1)(r_i) ! Second functional derivative gxc_rho(r_i) = n^(1)(r_i)*gxc[n](r_i)*n^(1)(r_i) ! Third functional derivative. | |
| subroutine, public | qs_fgxc_gdiff (ks_env, rho0_struct, rho1_struct, xc_section, accuracy, epsrho, is_triplet, fxc_rho, fxc_tau, gxc_rho, gxc_tau, spinflip) |
| ... | |
| subroutine, public | qs_fgxc_create (ks_env, rho0_struct, rho1_struct, xc_section, accuracy, is_triplet, fxc_rho, fxc_tau, gxc_rho, gxc_tau) |
| ... | |
| subroutine, public | qs_fgxc_release (ks_env, fxc_rho, fxc_tau, gxc_rho, gxc_tau) |
| ... | |
https://en.wikipedia.org/wiki/Finite_difference_coefficient
| subroutine, public qs_fxc::qs_fxc_analytic | ( | type(qs_rho_type), pointer | rho0, |
| type(pw_r3d_rs_type), dimension(:), pointer | rho1_r, | ||
| type(pw_r3d_rs_type), dimension(:), pointer | tau1_r, | ||
| type(section_vals_type), pointer | xc_section, | ||
| type(pw_pool_type), pointer | auxbas_pw_pool, | ||
| logical, intent(in) | is_triplet, | ||
| type(pw_r3d_rs_type), dimension(:), pointer | v_xc, | ||
| type(pw_r3d_rs_type), dimension(:), pointer | v_xc_tau, | ||
| logical, optional | spinflip | ||
| ) |
| subroutine, public qs_fxc::qs_fxc_fdiff | ( | type(qs_ks_env_type), pointer | ks_env, |
| type(qs_rho_type), pointer | rho0_struct, | ||
| type(qs_rho_type), pointer | rho1_struct, | ||
| type(section_vals_type), pointer | xc_section, | ||
| integer, intent(in) | accuracy, | ||
| logical, intent(in) | is_triplet, | ||
| type(pw_r3d_rs_type), dimension(:), pointer | fxc_rho, | ||
| type(pw_r3d_rs_type), dimension(:), pointer | fxc_tau | ||
| ) |
| subroutine, public qs_fxc::qs_fgxc_analytic | ( | type(qs_rho_type), pointer | rho0_struct, |
| type(qs_rho_type), pointer | rho1_struct, | ||
| type(section_vals_type), pointer | xc_section, | ||
| type(pw_pool_type), pointer | pw_pool, | ||
| type(pw_r3d_rs_type), dimension(:), pointer | fxc_rho, | ||
| type(pw_r3d_rs_type), dimension(:), pointer | fxc_tau, | ||
| type(pw_r3d_rs_type), dimension(:), pointer | gxc_rho, | ||
| type(pw_r3d_rs_type), dimension(:), pointer | gxc_tau, | ||
| logical, intent(in), optional | spinflip | ||
| ) |
Calculates the values at the grid points in real space (r_i), of the second and third functional derivatives of the exchange-correlation energy functional. fxc_rho(r_i) = fxc[n](r_i)*n^(1)(r_i) ! Second functional derivative gxc_rho(r_i) = n^(1)(r_i)*gxc[n](r_i)*n^(1)(r_i) ! Third functional derivative.
| rho0_struct | Ground state density, n(r). |
| rho1_struct | Density used to fold the functional derivatives, n^(1)(r). |
| xc_section | ... |
| pw_pool | ... |
| fxc_rho | Second functional derivative with respect to the density, n(r). |
| fxc_tau | mGGA contribution to the second functional derivative with respect to the density. |
| gxc_rho | Third functional derivative with respect to the density, n(r). |
| gxc_tau | mGGA contribution to the third functional derivative with respect to the density. |
| spinflip | Flag used to activate the spin-flip noncollinear kernel and kernel derivatives. |
Definition at line 300 of file qs_fxc.F.
| subroutine, public qs_fxc::qs_fgxc_gdiff | ( | type(qs_ks_env_type), pointer | ks_env, |
| type(qs_rho_type), pointer | rho0_struct, | ||
| type(qs_rho_type), pointer | rho1_struct, | ||
| type(section_vals_type), pointer | xc_section, | ||
| integer, intent(in) | accuracy, | ||
| real(kind=dp), intent(in) | epsrho, | ||
| logical, intent(in) | is_triplet, | ||
| type(pw_r3d_rs_type), dimension(:), pointer | fxc_rho, | ||
| type(pw_r3d_rs_type), dimension(:), pointer | fxc_tau, | ||
| type(pw_r3d_rs_type), dimension(:), pointer | gxc_rho, | ||
| type(pw_r3d_rs_type), dimension(:), pointer | gxc_tau, | ||
| logical, optional | spinflip | ||
| ) |
| subroutine, public qs_fxc::qs_fgxc_create | ( | type(qs_ks_env_type), pointer | ks_env, |
| type(qs_rho_type), pointer | rho0_struct, | ||
| type(qs_rho_type), pointer | rho1_struct, | ||
| type(section_vals_type), pointer | xc_section, | ||
| integer, intent(in) | accuracy, | ||
| logical, intent(in) | is_triplet, | ||
| type(pw_r3d_rs_type), dimension(:), pointer | fxc_rho, | ||
| type(pw_r3d_rs_type), dimension(:), pointer | fxc_tau, | ||
| type(pw_r3d_rs_type), dimension(:), pointer | gxc_rho, | ||
| type(pw_r3d_rs_type), dimension(:), pointer | gxc_tau | ||
| ) |
| subroutine, public qs_fxc::qs_fgxc_release | ( | type(qs_ks_env_type), pointer | ks_env, |
| type(pw_r3d_rs_type), dimension(:), pointer | fxc_rho, | ||
| type(pw_r3d_rs_type), dimension(:), pointer | fxc_tau, | ||
| type(pw_r3d_rs_type), dimension(:), pointer | gxc_rho, | ||
| type(pw_r3d_rs_type), dimension(:), pointer | gxc_tau | ||
| ) |
1.9.8