m_psml_core Module


Uses


Contents

Variables

Derived Types

Functions

Subroutines


Variables

Type Visibility Attributes Name Initial
integer, private, parameter :: PATCH_LEVEL = 0
integer, public, parameter :: PSML_LIBRARY_VERSION = 2000+PATCH_LEVEL
real, public, parameter :: PSML_TARGET_VERSION_LO = 1.00
real, public, parameter :: PSML_TARGET_VERSION_HI = 1.20
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(assoc_list_t), public :: annotation
type(provenance_t), public, pointer :: next => null()

type, public ::  header_t

Components

Type Visibility Attributes Name Initial
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
character(len=3), public :: meta_gga
type(assoc_list_t), public :: annotation

type, public ::  config_val_t

Components

Type Visibility Attributes Name Initial
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(assoc_list_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(assoc_list_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(assoc_list_t), public :: annotation
type(semilocal_t), public, pointer :: next => null()

type, public ::  local_t

Components

Type Visibility Attributes Name Initial
type(assoc_list_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(assoc_list_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(assoc_list_t), public :: annotation
type(wfns_t), public, pointer :: next => null()

type, public ::  valence_charge_t

Components

Type Visibility Attributes 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(assoc_list_t), public :: annotation

type, public ::  core_charge_t

Components

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

type, public ::  valence_kinetic_energy_density_t

Components

Type Visibility Attributes Name Initial
character(len=3), public :: is_unscreening_tau = ""
type(radfunc_t), public :: kin_edens_val
type(assoc_list_t), public :: annotation

type, public ::  core_kinetic_energy_density_t

Components

Type Visibility Attributes Name Initial
integer, public :: n_cont_derivs
real(kind=dp), public :: rcore
type(radfunc_t), public :: kin_edens_core
type(assoc_list_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(assoc_list_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(valence_kinetic_energy_density_t), public :: valence_kinetic_energy_density
type(core_kinetic_energy_density_t), public :: core_kinetic_energy_density
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 IntentOptional Attributes Name
character(len=*), intent(in) :: str

Return Value integer

public function str_of_set(code) result(str)

Arguments

Type IntentOptional Attributes Name
integer, intent(in) :: code

Return Value character(len=40)


Subroutines

public subroutine ps_destroy(ps)

Arguments

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

private subroutine destroy_provenance(p)

Arguments

Type IntentOptional Attributes Name
type(provenance_t), pointer :: p

private subroutine destroy_semilocal(p)

Arguments

Type IntentOptional Attributes Name
type(semilocal_t), pointer :: p

private subroutine destroy_slps(p)

Arguments

Type IntentOptional Attributes Name
type(slps_t), pointer :: p

public subroutine destroy_local(p)

Arguments

Type IntentOptional Attributes Name
type(local_t) :: p

public subroutine destroy_nonlocal(p)

Arguments

Type IntentOptional Attributes Name
type(nonlocal_t), pointer :: p

private subroutine destroy_nlpj(p)

Arguments

Type IntentOptional Attributes Name
type(nlpj_t), pointer :: p

public subroutine destroy_wavefunctions(p)

Arguments

Type IntentOptional Attributes Name
type(wfns_t), pointer :: p

private subroutine destroy_pswf(p)

Arguments

Type IntentOptional Attributes Name
type(wf_t), pointer :: p

private subroutine destroy_radfunc(rp)

Arguments

Type IntentOptional Attributes Name
type(radfunc_t) :: rp

private subroutine destroy_xc(xp)

Arguments

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