pseudopotential.F90 File Reference

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Modules
module	pseudopotential_oct_m

Data Types
interface	pseudopotential_oct_m::pseudopotential_t

Functions/Subroutines
class(pseudopotential_t) function, pointer	pseudopotential_oct_m::pseudopotential_constructor (label, index)
	The factory routine (or constructor) allocates a pointer of the corresponding type and then calls the init routine which is a type-bound procedure of the corresponding type. With this design, also derived classes can use the init routine of the parent class. More...
subroutine	pseudopotential_oct_m::pseudopotential_finalize (spec)
logical pure function	pseudopotential_oct_m::pseudopotential_has_nlcc (spec)
integer pure function	pseudopotential_oct_m::pseudopotential_x_functional (spec)
integer pure function	pseudopotential_oct_m::pseudopotential_c_functional (spec)
real(real64) pure function	pseudopotential_oct_m::pseudopotential_get_radius (spec)
	Return radius of the pseudopotential if this is a pseudo, zero otherwise. More...
integer pure function	pseudopotential_oct_m::pseudopotential_get_user_lloc (spec)
integer pure function	pseudopotential_oct_m::pseudopotential_get_user_lmax (spec)
pure subroutine	pseudopotential_oct_m::pseudopotential_set_user_lmax (spec, ll)
pure subroutine	pseudopotential_oct_m::pseudopotential_set_user_lloc (spec, ll)
character(len=max_path_len) function, public	pseudopotential_oct_m::get_set_directory (set_id)
subroutine, public	pseudopotential_oct_m::read_from_set (spec, set_id, set, read_data)
	Creates a pseudopotential type from a set. More...
subroutine, public	pseudopotential_oct_m::read_from_default_file (iunit, read_data, spec)
subroutine, public	pseudopotential_oct_m::pseudopotential_real_nl_projector (spec, np, x, r, l, lm, i, uV)
	This routine returns the non-local projector and its derivative, built using real spherical harmonics. More...
subroutine, public	pseudopotential_oct_m::pseudopotential_nl_projector (spec, np, x, r, l, lm, i, uV)
	This routine returns the non-local projector, built using spherical harmonics. More...
subroutine	pseudopotential_oct_m::pseudopotential_iwf_fix_qn (spec, namespace, nspin, dim)
	set up quantum numbers of orbitals More...
real(real64) function	pseudopotential_oct_m::pseudopotential_get_iwf_radius (spec, ii, is, threshold)
	Return radius outside which orbital is less than threshold value 0.001. More...
logical function	pseudopotential_oct_m::pseudopotential_is_local (spec)
subroutine	pseudopotential_oct_m::pseudopotential_init_potential (this, namespace, grid_cutoff, filter)
	This routine performs some operations on the pseudopotential functions (filtering, etc), some of which depend on the grid cutoff value. More...
subroutine	pseudopotential_oct_m::pseudopotential_debug (spec, dir, namespace, gmax)
subroutine	pseudopotential_oct_m::pseudopotential_build (spec, namespace, ispin, dim, print_info)
logical pure function	pseudopotential_oct_m::pseudopotential_is_ps (this)
	Is the species a pseudopotential derived class or not. More...
logical pure function	pseudopotential_oct_m::pseudopotential_is_ps_with_nlcc (this)
	Is the species a pseudopotential derived class or not with nlcc. More...
logical pure function	pseudopotential_oct_m::pseudopotential_represents_real_atom (spec)
	Is the species representing an atomic species or not. More...

Variables
integer, parameter, public	pseudopotential_oct_m::species_pseudo = 7
	pseudopotential More...
integer, parameter, public	pseudopotential_oct_m::species_pspio = 110
	pseudopotential parsed by pspio library More...