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Octopus
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Octopus
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Data Types | |
| type | internal_quantities_t |
| type | xc_t |
Functions/Subroutines | |
| subroutine, public | xc_write_info (xcs, iunit, namespace) |
| subroutine, public | xc_write_fxc_info (xcs, iunit, namespace) |
| subroutine, public | xc_init_device_support (xcs, namespace) |
| logical function, public | xc_is_using_device (namespace) |
| Check if XC will run on device (parses config and checks availability) More... | |
| subroutine, public | xc_init (xcs, namespace, ndim, periodic_dim, nel, x_id, c_id, xk_id, ck_id, hartree_fock, ispin) |
| subroutine, public | xc_end (xcs) |
| logical pure function, public | xc_is_orbital_dependent (xcs) |
| Is the xc family orbital dependent. More... | |
| pure logical function, public | family_is_gga (family, only_collinear) |
| Is the xc function part of the GGA family. More... | |
| pure logical function, public | family_is_supported (family) |
| Is the xc family internally supported by Octopus. More... | |
| pure logical function, public | family_is_mgga (family, only_collinear) |
| Is the xc function part of the mGGA family. More... | |
| pure logical function, public | family_is_nc_mgga (family) |
| logical pure function, public | family_is_mgga_with_exc (xcs) |
| Is the xc function part of the mGGA family with an energy functional. More... | |
| logical pure function, public | family_is_hybrid (xcs) |
| Returns true if the functional is an hybrid functional. More... | |
| pure logical function, public | in_family (family, xc_families) |
| logical function | xc_compute_exchange (xc, theory_level) |
| Theory levels and functionals for which exacy exchange is required. More... | |
| subroutine | set_hybrid_params (xcs, namespace, cam_ext) |
| Sets external parameters for some hybrid functionals. More... | |
| logical function, public | xc_is_not_size_consistent (xcs, namespace) |
| Is one of the x or c functional is not size consistent. More... | |
| logical pure function, public | xc_is_energy_functional (xcs) |
| Is one of the x or c functional is not an energy functional. More... | |
Variables | |
| real(real64), parameter, public | xc_tiny = 1.0e-12_real64 |
| Arbitrary definition of tiny, for use in XC context. More... | |
| integer, parameter, public | lr_none = 0 |
| integer, parameter, public | lr_x = 1 |
| subroutine, public xc_oct_m::xc_write_info | ( | type(xc_t), intent(in) | xcs, |
| integer, intent(in), optional | iunit, | ||
| type(namespace_t), intent(in), optional | namespace | ||
| ) |
| subroutine, public xc_oct_m::xc_write_fxc_info | ( | type(xc_t), intent(in) | xcs, |
| integer, intent(in), optional | iunit, | ||
| type(namespace_t), intent(in), optional | namespace | ||
| ) |
| subroutine, public xc_oct_m::xc_init_device_support | ( | type(xc_t), intent(inout) | xcs, |
| type(namespace_t), intent(in) | namespace | ||
| ) |
| logical function, public xc_oct_m::xc_is_using_device | ( | type(namespace_t), intent(in) | namespace | ) |
| subroutine, public xc_oct_m::xc_init | ( | type(xc_t), intent(out) | xcs, |
| type(namespace_t), intent(in) | namespace, | ||
| integer, intent(in) | ndim, | ||
| integer, intent(in) | periodic_dim, | ||
| real(real64), intent(in) | nel, | ||
| integer, intent(in) | x_id, | ||
| integer, intent(in) | c_id, | ||
| integer, intent(in) | xk_id, | ||
| integer, intent(in) | ck_id, | ||
| logical, intent(in) | hartree_fock, | ||
| integer, intent(in) | ispin | ||
| ) |
| subroutine, public xc_oct_m::xc_end | ( | type(xc_t), intent(inout) | xcs | ) |
| logical pure function, public xc_oct_m::xc_is_orbital_dependent | ( | type(xc_t), intent(in) | xcs | ) |
| pure logical function, public xc_oct_m::family_is_gga | ( | integer, intent(in) | family, |
| logical, intent(in), optional | only_collinear | ||
| ) |
| pure logical function, public xc_oct_m::family_is_supported | ( | integer, intent(in) | family | ) |
| pure logical function, public xc_oct_m::family_is_mgga | ( | integer, intent(in) | family, |
| logical, intent(in), optional | only_collinear | ||
| ) |
| pure logical function, public xc_oct_m::family_is_nc_mgga | ( | integer, intent(in) | family | ) |
| logical pure function, public xc_oct_m::family_is_mgga_with_exc | ( | type(xc_t), intent(in) | xcs | ) |
| logical pure function, public xc_oct_m::family_is_hybrid | ( | type(xc_t), intent(in) | xcs | ) |
| pure logical function, public xc_oct_m::in_family | ( | integer, intent(in) | family, |
| integer, dimension(:), intent(in) | xc_families | ||
| ) |
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private |
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private |
| logical function, public xc_oct_m::xc_is_not_size_consistent | ( | type(xc_t), intent(in) | xcs, |
| type(namespace_t), intent(in) | namespace | ||
| ) |
| logical pure function, public xc_oct_m::xc_is_energy_functional | ( | type(xc_t), intent(in) | xcs | ) |
| real(real64), parameter, public xc_oct_m::xc_tiny = 1.0e-12_real64 |
1.9.4