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Octopus
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Octopus
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Data Types | |
| type | xc_functional_t |
Functions/Subroutines | |
| subroutine, public | xc_functional_init (functl, namespace, id, ndim, nel, spin_channels) |
| subroutine, public | xc_functional_end (functl) |
| subroutine, public | xc_functional_write_info (functl, iunit, namespace) |
| integer function, public | xc_get_default_functional (dim, pseudo_x_functional, pseudo_c_functional) |
| Returns the default functional given the one parsed from the pseudopotentials and the space dimensions. More... | |
Variables | |
| integer, parameter, public | xc_oep_x = 901 |
| Exact exchange. More... | |
| integer, parameter, public | xc_oep_x_slater = 902 |
| Slater approximation to the exact exchange. More... | |
| integer, parameter, public | xc_oep_x_fbe = 903 |
| Exchange approximation based on the force balance equation. More... | |
| integer, parameter, public | xc_ks_inversion = 904 |
| inversion of Kohn-Sham potential More... | |
| integer, parameter, public | xc_rdmft_xc_m = 905 |
| RDMFT Mueller functional. More... | |
| integer, parameter, public | xc_oep_x_fbe_sl = 906 |
| Exchange approximation based on the force balance equation - Sturn-Liouville version. More... | |
| integer, parameter, public | xc_lda_c_fbe = 907 |
| LDA correlation based ib the force-balance equation. More... | |
| integer, parameter, public | xc_lda_c_fbe_sl = 908 |
| LDA correlation based ib the force-balance equation - Sturm-Liouville version. More... | |
| integer, parameter, public | xc_half_hartree = 917 |
| half-Hartree exchange for two electrons (supports complex scaling) More... | |
| integer, parameter, public | xc_vdw_c_vdwdf = 918 |
| vdw-df correlation from libvdwxc More... | |
| integer, parameter, public | xc_vdw_c_vdwdf2 = 919 |
| vdw-df2 correlation from libvdwxc More... | |
| integer, parameter, public | xc_vdw_c_vdwdfcx = 920 |
| vdw-df-cx correlation from libvdwxc More... | |
| integer, parameter, public | xc_hyb_gga_xc_mvorb_hse06 = 921 |
| Density-based mixing parameter of HSE06. More... | |
| integer, parameter, public | xc_hyb_gga_xc_mvorb_pbeh = 922 |
| Density-based mixing parameter of PBE0. More... | |
| integer, parameter, public | xc_mgga_x_nc_br = 923 |
| Noncollinear version of the Becke-Roussel functional. More... | |
| integer, parameter, public | xc_mgga_x_nc_br_1 = 924 |
| Noncollinear version of the Becke-Roussel functional, gamma=1. More... | |
| integer, parameter, public | xc_mgga_c_nc_cs = 925 |
| Noncollinear version of the Colle-Salvetti correlation functional. More... | |
| integer, parameter, public | xc_family_ks_inversion = 1024 |
| declaring 'family' constants for 'functionals' not handled by libxc careful not to use a value defined in libxc for another family! More... | |
| integer, parameter, public | xc_family_rdmft = 2048 |
| integer, parameter, public | xc_family_libvdwxc = 4096 |
| integer, parameter, public | xc_family_nc_lda = 8192 |
| integer, parameter, public | xc_family_nc_mgga = 16384 |
| integer, parameter, public | libxc_c_index = 1000 |
| subroutine, public xc_functional_oct_m::xc_functional_init | ( | type(xc_functional_t), intent(inout) | functl, |
| type(namespace_t), intent(in) | namespace, | ||
| integer, intent(in) | id, | ||
| integer, intent(in) | ndim, | ||
| real(real64), intent(in) | nel, | ||
| integer, intent(in) | spin_channels | ||
| ) |
Definition at line 1431 of file xc_functional.F90.
| subroutine, public xc_functional_oct_m::xc_functional_end | ( | type(xc_functional_t), intent(inout) | functl | ) |
Definition at line 1659 of file xc_functional.F90.
| subroutine, public xc_functional_oct_m::xc_functional_write_info | ( | type(xc_functional_t), intent(in) | functl, |
| integer, intent(in), optional | iunit, | ||
| type(namespace_t), intent(in), optional | namespace | ||
| ) |
Definition at line 1680 of file xc_functional.F90.
| integer function, public xc_functional_oct_m::xc_get_default_functional | ( | integer, intent(in) | dim, |
| integer, intent(in) | pseudo_x_functional, | ||
| integer, intent(in) | pseudo_c_functional | ||
| ) |
Returns the default functional given the one parsed from the pseudopotentials and the space dimensions.
Definition at line 1810 of file xc_functional.F90.
| integer, parameter, public xc_functional_oct_m::xc_oep_x = 901 |
Exact exchange.
Definition at line 1384 of file xc_functional.F90.
| integer, parameter, public xc_functional_oct_m::xc_oep_x_slater = 902 |
Slater approximation to the exact exchange.
Definition at line 1384 of file xc_functional.F90.
| integer, parameter, public xc_functional_oct_m::xc_oep_x_fbe = 903 |
Exchange approximation based on the force balance equation.
Definition at line 1384 of file xc_functional.F90.
| integer, parameter, public xc_functional_oct_m::xc_ks_inversion = 904 |
inversion of Kohn-Sham potential
Definition at line 1384 of file xc_functional.F90.
| integer, parameter, public xc_functional_oct_m::xc_rdmft_xc_m = 905 |
RDMFT Mueller functional.
Definition at line 1384 of file xc_functional.F90.
| integer, parameter, public xc_functional_oct_m::xc_oep_x_fbe_sl = 906 |
Exchange approximation based on the force balance equation - Sturn-Liouville version.
Definition at line 1384 of file xc_functional.F90.
| integer, parameter, public xc_functional_oct_m::xc_lda_c_fbe = 907 |
LDA correlation based ib the force-balance equation.
Definition at line 1384 of file xc_functional.F90.
| integer, parameter, public xc_functional_oct_m::xc_lda_c_fbe_sl = 908 |
LDA correlation based ib the force-balance equation - Sturm-Liouville version.
Definition at line 1384 of file xc_functional.F90.
| integer, parameter, public xc_functional_oct_m::xc_half_hartree = 917 |
half-Hartree exchange for two electrons (supports complex scaling)
Definition at line 1384 of file xc_functional.F90.
| integer, parameter, public xc_functional_oct_m::xc_vdw_c_vdwdf = 918 |
vdw-df correlation from libvdwxc
Definition at line 1384 of file xc_functional.F90.
| integer, parameter, public xc_functional_oct_m::xc_vdw_c_vdwdf2 = 919 |
vdw-df2 correlation from libvdwxc
Definition at line 1384 of file xc_functional.F90.
| integer, parameter, public xc_functional_oct_m::xc_vdw_c_vdwdfcx = 920 |
vdw-df-cx correlation from libvdwxc
Definition at line 1384 of file xc_functional.F90.
| integer, parameter, public xc_functional_oct_m::xc_hyb_gga_xc_mvorb_hse06 = 921 |
Density-based mixing parameter of HSE06.
Definition at line 1384 of file xc_functional.F90.
| integer, parameter, public xc_functional_oct_m::xc_hyb_gga_xc_mvorb_pbeh = 922 |
Density-based mixing parameter of PBE0.
Definition at line 1384 of file xc_functional.F90.
| integer, parameter, public xc_functional_oct_m::xc_mgga_x_nc_br = 923 |
Noncollinear version of the Becke-Roussel functional.
Definition at line 1384 of file xc_functional.F90.
| integer, parameter, public xc_functional_oct_m::xc_mgga_x_nc_br_1 = 924 |
Noncollinear version of the Becke-Roussel functional, gamma=1.
Definition at line 1384 of file xc_functional.F90.
| integer, parameter, public xc_functional_oct_m::xc_mgga_c_nc_cs = 925 |
Noncollinear version of the Colle-Salvetti correlation functional.
Definition at line 1384 of file xc_functional.F90.
| integer, parameter, public xc_functional_oct_m::xc_family_ks_inversion = 1024 |
declaring 'family' constants for 'functionals' not handled by libxc careful not to use a value defined in libxc for another family!
Definition at line 1405 of file xc_functional.F90.
| integer, parameter, public xc_functional_oct_m::xc_family_rdmft = 2048 |
Definition at line 1405 of file xc_functional.F90.
| integer, parameter, public xc_functional_oct_m::xc_family_libvdwxc = 4096 |
Definition at line 1405 of file xc_functional.F90.
| integer, parameter, public xc_functional_oct_m::xc_family_nc_lda = 8192 |
Definition at line 1405 of file xc_functional.F90.
| integer, parameter, public xc_functional_oct_m::xc_family_nc_mgga = 16384 |
Definition at line 1405 of file xc_functional.F90.
| integer, parameter, public xc_functional_oct_m::libxc_c_index = 1000 |
Definition at line 1426 of file xc_functional.F90.
1.9.4