species_oct_m Module Reference

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

Functions/Subroutines
subroutine, public	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_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_label (species)
character(len=2) pure function, public	species_label_short (species)
integer pure function	species_index (species)
real(real64) pure function	species_zval (species)
pure subroutine	species_set_zval (species, zval)
real(real64) pure function	species_z (species)
pure subroutine	species_set_z (species, z)
real(real64) pure function	species_mass (species)
pure subroutine	species_set_mass (species, mass)
real(real64) pure function	species_vdw_radius (species)
pure subroutine	species_set_vdw_radius (species, radius)
integer pure function	species_niwfs (species)
integer pure function	species_hubbard_l (species)
real(real64) pure function	species_hubbard_u (species)
real(real64) pure function	species_hubbard_j (species)
real(real64) pure function	species_hubbard_alpha (species)
pure subroutine	species_set_hubbard_l (species, hubbard_l)
pure subroutine	species_set_hubbard_u (species, hubbard_u)
pure subroutine	species_set_hubbard_j (species, hubbard_j)
pure subroutine	species_set_hubbard_alpha (species, hubbard_alpha)
character(len=200) pure function	species_filename (species)
pure subroutine	species_set_filename (species, filename)
pure subroutine	species_iwf_ilm (species, j, is, i, l, m)
pure subroutine	species_iwf_n (species, j, is, n)
pure subroutine	species_iwf_j (species, iorb, j)
subroutine, public	species_end (species)
character(kind=c_char) function, dimension(label_len+1), public	get_symbol (label)
logical function	species_is_same_species (spec1, spec2)
logical pure function	species_is_full (this)
	Is the species an all-electron derived class or not. More...
logical pure function	species_is_ps (this)
	Is the species a pseudopotential derived class or not. More...
logical pure function	species_is_ps_with_nlcc (this)
	Is the species a pseudopotential derived class or not with nlcc. More...
logical pure function	species_represents_real_atom (spec)
	Is the species representing an atomic species or not. More...
logical pure function	species_user_defined (spec)
	Is the species user-defined or not. More...

Variables
integer, parameter, public	label_len =15
integer, parameter, public	species_libxc_c_index = 10000
	Must be the same as LIBXC_C_INDEX in xc_functional_oct_m. More...

Function/Subroutine Documentation

species_init()

subroutine, public species_oct_m::species_init	(	class(species_t), intent(inout)	this,
		character(len=*), intent(in)	label,
		integer, intent(in)	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.

Definition at line 291 of file species.F90.

species_closed_shell_size()

integer pure function, public species_oct_m::species_closed_shell_size

(

integer, intent(in)

min_niwfs

)

find size of closed shell for hydrogenic atom with size at least min_niwfs

Definition at line 318 of file species.F90.

species_label()

character(len=label_len) pure function species_oct_m::species_label ( class(species_t), intent(in)  species )

private

Definition at line 332 of file species.F90.

species_label_short()

character(len=2) pure function, public species_oct_m::species_label_short

(

class(species_t), intent(in)

species

)

Definition at line 338 of file species.F90.

species_index()

integer pure function species_oct_m::species_index ( class(species_t), intent(in)  species )

private

Definition at line 344 of file species.F90.

species_zval()

real(real64) pure function species_oct_m::species_zval ( class(species_t), intent(in)  species )

private

Definition at line 350 of file species.F90.

species_set_zval()

pure subroutine species_oct_m::species_set_zval ( class(species_t), intent(inout)  species, real(real64), intent(in)  zval  )

private

Definition at line 356 of file species.F90.

species_z()

real(real64) pure function species_oct_m::species_z ( class(species_t), intent(in)  species )

private

Definition at line 363 of file species.F90.

species_set_z()

pure subroutine species_oct_m::species_set_z ( class(species_t), intent(inout)  species, real(real64), intent(in)  z  )

private

Definition at line 369 of file species.F90.

species_mass()

real(real64) pure function species_oct_m::species_mass ( class(species_t), intent(in)  species )

private

Definition at line 376 of file species.F90.

species_set_mass()

pure subroutine species_oct_m::species_set_mass ( class(species_t), intent(inout)  species, real(real64), intent(in)  mass  )

private

Definition at line 382 of file species.F90.

species_vdw_radius()

real(real64) pure function species_oct_m::species_vdw_radius ( class(species_t), intent(in)  species )

private

Definition at line 389 of file species.F90.

species_set_vdw_radius()

pure subroutine species_oct_m::species_set_vdw_radius ( class(species_t), intent(inout)  species, real(real64), intent(in)  radius  )

private

Definition at line 395 of file species.F90.

species_niwfs()

integer pure function species_oct_m::species_niwfs ( class(species_t), intent(in)  species )

private

Definition at line 402 of file species.F90.

species_hubbard_l()

integer pure function species_oct_m::species_hubbard_l ( class(species_t), intent(in)  species )

private

Definition at line 408 of file species.F90.

species_hubbard_u()

real(real64) pure function species_oct_m::species_hubbard_u ( class(species_t), intent(in)  species )

private

Definition at line 414 of file species.F90.

species_hubbard_j()

real(real64) pure function species_oct_m::species_hubbard_j ( class(species_t), intent(in)  species )

private

Definition at line 420 of file species.F90.

species_hubbard_alpha()

real(real64) pure function species_oct_m::species_hubbard_alpha ( class(species_t), intent(in)  species )

private

Definition at line 426 of file species.F90.

species_set_hubbard_l()

pure subroutine species_oct_m::species_set_hubbard_l ( class(species_t), intent(inout)  species, integer, intent(in)  hubbard_l  )

private

Definition at line 432 of file species.F90.

species_set_hubbard_u()

pure subroutine species_oct_m::species_set_hubbard_u ( class(species_t), intent(inout)  species, real(real64), intent(in)  hubbard_u  )

private

Definition at line 439 of file species.F90.

species_set_hubbard_j()

pure subroutine species_oct_m::species_set_hubbard_j ( class(species_t), intent(inout)  species, real(real64), intent(in)  hubbard_j  )

private

Definition at line 446 of file species.F90.

species_set_hubbard_alpha()

pure subroutine species_oct_m::species_set_hubbard_alpha ( class(species_t), intent(inout)  species, real(real64), intent(in)  hubbard_alpha  )

private

Definition at line 453 of file species.F90.

species_filename()

character(len=200) pure function species_oct_m::species_filename ( class(species_t), intent(in)  species )

private

Definition at line 460 of file species.F90.

species_set_filename()

pure subroutine species_oct_m::species_set_filename ( class(species_t), intent(inout)  species, character(len=*), intent(in)  filename  )

private

Definition at line 466 of file species.F90.

species_iwf_ilm()

pure subroutine species_oct_m::species_iwf_ilm ( class(species_t), intent(in)  species, integer, intent(in)  j, integer, intent(in)  is, integer, intent(out)  i, integer, intent(out)  l, integer, intent(out)  m  )

private

Definition at line 473 of file species.F90.

species_iwf_n()

pure subroutine species_oct_m::species_iwf_n ( class(species_t), intent(in)  species, integer, intent(in)  j, integer, intent(in)  is, integer, intent(out)  n  )

private

Definition at line 484 of file species.F90.

species_iwf_j()

pure subroutine species_oct_m::species_iwf_j ( class(species_t), intent(in)  species, integer, intent(in)  iorb, real(real64), intent(out)  j  )

private

Definition at line 493 of file species.F90.

species_end()

subroutine, public species_oct_m::species_end

(

class(species_t), intent(inout)

species

)

Definition at line 502 of file species.F90.

get_symbol()

character(kind=c_char) function, dimension(label_len+1), public species_oct_m::get_symbol

(

character(len=*), intent(in)

label

)

Definition at line 522 of file species.F90.

species_is_same_species()

logical function species_oct_m::species_is_same_species ( class(species_t), intent(in)  spec1, class(species_t), intent(in)  spec2  )

private

Definition at line 545 of file species.F90.

species_is_full()

logical pure function species_oct_m::species_is_full ( class(species_t), intent(in)  this )

private

Is the species an all-electron derived class or not.

Definition at line 560 of file species.F90.

species_is_ps()

logical pure function species_oct_m::species_is_ps ( class(species_t), intent(in)  this )

private

Is the species a pseudopotential derived class or not.

Definition at line 568 of file species.F90.

species_is_ps_with_nlcc()

logical pure function species_oct_m::species_is_ps_with_nlcc ( class(species_t), intent(in)  this )

private

Is the species a pseudopotential derived class or not with nlcc.

Definition at line 576 of file species.F90.

species_represents_real_atom()

logical pure function species_oct_m::species_represents_real_atom ( class(species_t), intent(in)  spec )

private

Is the species representing an atomic species or not.

Definition at line 584 of file species.F90.

species_user_defined()

logical pure function species_oct_m::species_user_defined ( class(species_t), intent(in)  spec )

private

Is the species user-defined or not.

Definition at line 592 of file species.F90.

Variable Documentation

label_len

integer, parameter, public species_oct_m::label_len =15

Definition at line 144 of file species.F90.

species_libxc_c_index

integer, parameter, public species_oct_m::species_libxc_c_index = 10000

Must be the same as LIBXC_C_INDEX in xc_functional_oct_m.

Definition at line 281 of file species.F90.