m_psml_core – libPSML

Uses

Variables

PATCH_LEVEL PSML_LIBRARY_VERSION PSML_TARGET_VERSION_LO PSML_TARGET_VERSION_HI MAXN_SHELLS dp SET_NULL SET_SREL SET_NONREL SET_SO SET_LJ SET_UP SET_DOWN SET_SPINAVE SET_SPINDIFF SET_USER1 SET_USER2 SET_ALL

Functions

setcode_of_string str_of_set

Subroutines

ps_destroy destroy_provenance destroy_semilocal destroy_slps destroy_local destroy_nonlocal destroy_nlpj destroy_wavefunctions destroy_pswf destroy_radfunc destroy_xc

Variables

Type	Visibility	Attributes		Name		Initial
integer,	private,	parameter	::	PATCH_LEVEL	=	7
integer,	public,	parameter	::	PSML_LIBRARY_VERSION	=	1100+PATCH_LEVEL
real,	public,	parameter	::	PSML_TARGET_VERSION_LO	=	1.00
real,	public,	parameter	::	PSML_TARGET_VERSION_HI	=	1.10
integer,	private,	parameter	::	MAXN_SHELLS	=	20
integer,	private,	parameter	::	dp	=	selected_real_kind(14)
integer,	public,	parameter	::	SET_NULL	=	0
integer,	public,	parameter	::	SET_SREL	=	1
integer,	public,	parameter	::	SET_NONREL	=	2
integer,	public,	parameter	::	SET_SO	=	4
integer,	public,	parameter	::	SET_LJ	=	8
integer,	public,	parameter	::	SET_UP	=	16
integer,	public,	parameter	::	SET_DOWN	=	32
integer,	public,	parameter	::	SET_SPINAVE	=	64
integer,	public,	parameter	::	SET_SPINDIFF	=	128
integer,	public,	parameter	::	SET_USER1	=	256
integer,	public,	parameter	::	SET_USER2	=	512
integer,	public,	parameter	::	SET_ALL	=	2**10-1

Derived Types

type, public :: input_file_t

Components

Type	Visibility	Attributes		Name		Initial
character(len=100),	public		::	name	=	"-----"
character(len=:),	public,	allocatable	::	buffer

type, public :: provenance_t

Components

Type	Visibility	Attributes		Name		Initial
type(provenance_t),	public,	pointer	::	prev	=>	null()
integer,	public		::	record_number
character(len=100),	public		::	creator	=	"-----"
character(len=60),	public		::	date	=	"-----"
integer,	public		::	n_input_files	=	0
type(input_file_t),	public		::	input_file
type(ps_annotation_t),	public		::	annotation
type(provenance_t),	public,	pointer	::	next	=>	null()

type, public :: header_t

Components

Type	Visibility		Name
character(len=100),	public	::	atomic_label
real(kind=dp),	public	::	z
real(kind=dp),	public	::	zpseudo
character(len=100),	public	::	flavor
character(len=6),	public	::	relativity
logical,	public	::	polarized
character(len=3),	public	::	core_corrections
type(ps_annotation_t),	public	::	annotation

type, public :: config_val_t

Components

Type	Visibility	Attributes		Name
integer,	public		::	nshells
real(kind=dp),	public		::	total_charge
integer,	public,	dimension(MAXN_SHELLS)	::	n
character(len=1),	public,	dimension(MAXN_SHELLS)	::	l
real(kind=dp),	public,	dimension(MAXN_SHELLS)	::	occ
real(kind=dp),	public,	dimension(MAXN_SHELLS)	::	occ_up
real(kind=dp),	public,	dimension(MAXN_SHELLS)	::	occ_down
type(ps_annotation_t),	public		::	annotation

type, public :: xc_t

Components

Type	Visibility	Attributes		Name		Initial
integer,	public		::	n_functs_libxc	=	0
character(len=200),	public,	allocatable	::	libxc_name(:)
character(len=100),	public,	allocatable	::	libxc_type(:)
integer,	public,	allocatable	::	libxc_id(:)
real(kind=dp),	public,	allocatable	::	libxc_weight(:)
type(ps_annotation_t),	public		::	annotation

type, public :: radfunc_t

Components

Type	Visibility	Attributes		Name		Initial
type(Grid),	public		::	grid
real(kind=dp),	public,	dimension(:), pointer	::	data	=>	null()
logical,	public		::	has_coulomb_tail
real(kind=dp),	public		::	tail_factor	=	0.0_dp
integer,	public		::	nnz
real(kind=dp),	public		::	rcut_eff

type, public :: slps_t

Components

Type	Visibility	Attributes		Name		Initial
integer,	public		::	n
character(len=1),	public		::	l
real(kind=dp),	public		::	j	=	-1.0_dp
integer,	public		::	set
character(len=100),	public		::	flavor
real(kind=dp),	public		::	rc
real(kind=dp),	public		::	eref
type(radfunc_t),	public		::	V
type(semilocal_t),	public,	pointer	::	parent_group	=>	null()
type(slps_t),	public,	pointer	::	next	=>	null()

type, public :: sl_table_t

Components

Type	Visibility	Attributes		Name		Initial
type(slps_t),	public,	pointer	::	p	=>	null()

type, public :: semilocal_t

Components

Type	Visibility	Attributes		Name		Initial
type(slps_t),	public,	pointer	::	pot	=>	null()
integer,	public		::	set
type(Grid),	public		::	grid
type(ps_annotation_t),	public		::	annotation
type(semilocal_t),	public,	pointer	::	next	=>	null()

type, public :: local_t

Components

Type	Visibility		Name
type(ps_annotation_t),	public	::	annotation
type(Grid),	public	::	grid
type(radfunc_t),	public	::	Vlocal
character(len=100),	public	::	vlocal_type
type(radfunc_t),	public	::	Chlocal

type, public :: nlpj_t

Components

Type	Visibility	Attributes		Name		Initial
integer,	public		::	seq
character(len=1),	public		::	l
real(kind=dp),	public		::	j	=	-1.0_dp
integer,	public		::	set
character(len=100),	public		::	type
real(kind=dp),	public		::	ekb
real(kind=dp),	public		::	eref
type(radfunc_t),	public		::	proj
type(nonlocal_t),	public,	pointer	::	parent_group	=>	null()
type(nlpj_t),	public,	pointer	::	next	=>	null()

type, public :: nl_table_t

Components

Type	Visibility	Attributes		Name		Initial
type(nlpj_t),	public,	pointer	::	p	=>	null()

type, public :: nonlocal_t

Components

Type	Visibility	Attributes		Name		Initial
type(nlpj_t),	public,	pointer	::	proj	=>	null()
integer,	public		::	set
type(Grid),	public		::	grid
type(ps_annotation_t),	public		::	annotation
type(nonlocal_t),	public,	pointer	::	next	=>	null()

type, public :: wf_t

Components

Type	Visibility	Attributes		Name		Initial
integer,	public		::	n
character(len=1),	public		::	l
integer,	public		::	set
real(kind=dp),	public		::	j	=	-1.0_dp
real(kind=dp),	public		::	energy_level
type(radfunc_t),	public		::	Phi
type(wfns_t),	public,	pointer	::	parent_group	=>	null()
type(wf_t),	public,	pointer	::	next	=>	null()

type, public :: wf_table_t

Components

Type	Visibility	Attributes		Name		Initial
type(wf_t),	public,	pointer	::	p	=>	null()

type, public :: wfns_t

Components

Type	Visibility	Attributes		Name		Initial
type(wf_t),	public,	pointer	::	wf	=>	null()
integer,	public		::	set
character(len=100),	public		::	type	=	""
type(Grid),	public		::	grid
type(ps_annotation_t),	public		::	annotation
type(wfns_t),	public,	pointer	::	next	=>	null()

type, public :: valence_charge_t

Components

Type	Visibility		Name		Initial
real(kind=dp),	public	::	total_charge
character(len=3),	public	::	is_unscreening_charge	=	""
character(len=3),	public	::	rescaled_to_z_pseudo	=	""
type(radfunc_t),	public	::	rho_val
type(ps_annotation_t),	public	::	annotation

type, public :: core_charge_t

Components

Type	Visibility		Name
integer,	public	::	n_cont_derivs
real(kind=dp),	public	::	rcore
type(radfunc_t),	public	::	rho_core
type(ps_annotation_t),	public	::	annotation

type, public :: ps_t

Components

Type	Visibility	Attributes		Name		Initial
character(len=10),	public		::	version	=	""
character(len=40),	public		::	energy_unit	=	""
character(len=40),	public		::	length_unit	=	""
character(len=36),	public		::	uuid	=	""
character(len=200),	public		::	namespace	=	""
type(ps_annotation_t),	public		::	annotation
type(provenance_t),	public,	pointer	::	provenance	=>	null()
type(header_t),	public		::	header
type(config_val_t),	public		::	config_val
type(config_val_t),	public		::	config_core
type(xc_t),	public		::	xc_info
type(Grid),	public		::	global_grid
type(local_t),	public		::	local
type(semilocal_t),	public,	pointer	::	semilocal	=>	null()
type(nonlocal_t),	public,	pointer	::	nonlocal	=>	null()
type(wfns_t),	public,	pointer	::	wavefunctions	=>	null()
type(valence_charge_t),	public		::	valence_charge
type(core_charge_t),	public		::	core_charge
type(sl_table_t),	public,	allocatable	::	sl_table(:)
type(nl_table_t),	public,	allocatable	::	nl_table(:)
type(wf_table_t),	public,	allocatable	::	wf_table(:)

Functions

public function setcode_of_string(str) result(code)

Arguments

Type	Intent	Optional	Attributes		Name
character(len=*),	intent(in)			::	str

Return Value integer

public function str_of_set(code) result(str)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	code

Return Value character(len=40)

Subroutines

public subroutine ps_destroy(ps)

Arguments

Type	Intent	Optional	Attributes		Name
type(ps_t),	intent(inout)			::	ps

private subroutine destroy_provenance(p)

Arguments

Type	Intent	Optional	Attributes		Name
type(provenance_t),			pointer	::	p

private subroutine destroy_semilocal(p)

Arguments

Type	Intent	Optional	Attributes		Name
type(semilocal_t),			pointer	::	p

private subroutine destroy_slps(p)

Arguments

Type	Intent	Optional	Attributes		Name
type(slps_t),			pointer	::	p

public subroutine destroy_local(p)

Arguments

Type	Intent	Optional	Attributes		Name
type(local_t)				::	p

public subroutine destroy_nonlocal(p)

Arguments

Type	Intent	Optional	Attributes		Name
type(nonlocal_t),			pointer	::	p

private subroutine destroy_nlpj(p)

Arguments

Type	Intent	Optional	Attributes		Name
type(nlpj_t),			pointer	::	p

public subroutine destroy_wavefunctions(p)

Arguments

Type	Intent	Optional	Attributes		Name
type(wfns_t),			pointer	::	p

private subroutine destroy_pswf(p)

Arguments

Type	Intent	Optional	Attributes		Name
type(wf_t),			pointer	::	p

private subroutine destroy_radfunc(rp)

Arguments

Type	Intent	Optional	Attributes		Name
type(radfunc_t)				::	rp

private subroutine destroy_xc(xp)

Arguments

Type	Intent	Optional	Attributes		Name
type(xc_t),	intent(inout)			::	xp

m_psml_core Module

Contents

Uses

Contents

Variables

Derived Types

type, public :: input_file_t

Components

type, public :: provenance_t

Components

type, public :: header_t

Components

type, public :: config_val_t

Components

type, public :: xc_t

Components

type, public :: radfunc_t

Components

type, public :: slps_t

Components

type, public :: sl_table_t

Components

type, public :: semilocal_t

Components

type, public :: local_t

Components

type, public :: nlpj_t

Components

type, public :: nl_table_t

Components

type, public :: nonlocal_t

Components

type, public :: wf_t

Components

type, public :: wf_table_t

Components

type, public :: wfns_t

Components

type, public :: valence_charge_t

Components

type, public :: core_charge_t

Components

type, public :: ps_t

Components

Functions

public function setcode_of_string(str) result(code)

Arguments

Return Value integer

public function str_of_set(code) result(str)

Arguments

Return Value character(len=40)

Subroutines

public subroutine ps_destroy(ps)

Arguments

private subroutine destroy_provenance(p)

Arguments

private subroutine destroy_semilocal(p)

Arguments

private subroutine destroy_slps(p)

Arguments

public subroutine destroy_local(p)

Arguments

public subroutine destroy_nonlocal(p)

Arguments

private subroutine destroy_nlpj(p)

Arguments

public subroutine destroy_wavefunctions(p)

Arguments

private subroutine destroy_pswf(p)

Arguments

private subroutine destroy_radfunc(rp)

Arguments

private subroutine destroy_xc(xp)

Arguments