species.F90 File Reference

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Modules
module	species_oct_m

Data Types
interface	species_oct_m::operator(==)
type	species_oct_m::species_t
	An abstract class for species. Derived classes include jellium, all electron, and pseudopotential species. More...
type	species_oct_m::species_wrapper_t
	Needed for having an array of pointers See for instance https: More...
interface	species_oct_m::species_is_local
interface	species_oct_m::species_get_iwf_radius
interface	species_oct_m::species_iwf_fix_qn
interface	species_oct_m::species_init_potential
interface	species_oct_m::species_build
interface	species_oct_m::species_debug

Functions/Subroutines
subroutine, public	species_oct_m::species_init (this, label, index)
	Initializes a species object. This should be the first routine to be called (before species_read and species_build). The label argument must match one of the labels given in the Species block in the input file or one of the labels in the defaults file. More...
integer pure function, public	species_oct_m::species_closed_shell_size (min_niwfs)
	find size of closed shell for hydrogenic atom with size at least min_niwfs More...
character(len=label_len) pure function	species_oct_m::species_label (species)
character(len=2) pure function, public	species_oct_m::species_label_short (species)
integer pure function	species_oct_m::species_index (species)
real(real64) pure function	species_oct_m::species_zval (species)
pure subroutine	species_oct_m::species_set_zval (species, zval)
real(real64) pure function	species_oct_m::species_z (species)
pure subroutine	species_oct_m::species_set_z (species, z)
real(real64) pure function	species_oct_m::species_mass (species)
pure subroutine	species_oct_m::species_set_mass (species, mass)
real(real64) pure function	species_oct_m::species_vdw_radius (species)
pure subroutine	species_oct_m::species_set_vdw_radius (species, radius)
integer pure function	species_oct_m::species_niwfs (species)
integer pure function	species_oct_m::species_hubbard_l (species)
real(real64) pure function	species_oct_m::species_hubbard_u (species)
real(real64) pure function	species_oct_m::species_hubbard_j (species)
real(real64) pure function	species_oct_m::species_hubbard_alpha (species)
pure subroutine	species_oct_m::species_set_hubbard_l (species, hubbard_l)
pure subroutine	species_oct_m::species_set_hubbard_u (species, hubbard_u)
pure subroutine	species_oct_m::species_set_hubbard_j (species, hubbard_j)
pure subroutine	species_oct_m::species_set_hubbard_alpha (species, hubbard_alpha)
character(len=200) pure function	species_oct_m::species_filename (species)
pure subroutine	species_oct_m::species_set_filename (species, filename)
pure subroutine	species_oct_m::species_iwf_ilm (species, j, is, i, l, m)
pure subroutine	species_oct_m::species_iwf_n (species, j, is, n)
pure subroutine	species_oct_m::species_iwf_j (species, iorb, j)
subroutine, public	species_oct_m::species_end (species)
character(len=label_len) function, public	species_oct_m::get_symbol (label)
logical function	species_oct_m::species_is_same_species (spec1, spec2)
logical pure function	species_oct_m::species_is_full (this)
	Is the species an all-electron derived class or not. More...
logical pure function	species_oct_m::species_is_ps (this)
	Is the species a pseudopotential derived class or not. More...
logical pure function	species_oct_m::species_is_ps_with_nlcc (this)
	Is the species a pseudopotential derived class or not with nlcc. More...
logical pure function	species_oct_m::species_represents_real_atom (spec)
	Is the species representing an atomic species or not. More...
logical pure function	species_oct_m::species_user_defined (spec)
	Is the species user-defined or not. More...

Variables
integer, parameter, public	species_oct_m::label_len =15
integer, parameter, private	species_oct_m::libxc_c_index = 1000