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, private	libxc_c_index = 1000

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 290 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 317 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 331 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 337 of file species.F90.

species_index()

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

private

Definition at line 343 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 349 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 355 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 362 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 368 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 375 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 381 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 388 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 394 of file species.F90.

species_niwfs()

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

private

Definition at line 401 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 407 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 413 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 419 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 425 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 431 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 438 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 445 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 452 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 459 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 465 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 472 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 483 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 492 of file species.F90.

species_end()

subroutine, public species_oct_m::species_end

(

class(species_t), intent(inout)

species

)

Definition at line 501 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 521 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 544 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 559 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 567 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 575 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 583 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 591 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.

libxc_c_index

integer, parameter, private species_oct_m::libxc_c_index = 1000

private

Definition at line 280 of file species.F90.