| 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(:) |
type, public :: ps_t
!! Main derived type to hold the PSML information
character(len=10) :: version = ""
character(len=40) :: energy_unit = ""
character(len=40) :: length_unit = ""
character(len=36) :: uuid = ""
character(len=200) :: namespace = ""
type(ps_annotation_t) :: annotation ! V1.0 only
type(provenance_t), pointer :: provenance => null()
type(header_t) :: header ! pseudo-atom-spec
type(config_val_t) :: config_val
type(config_val_t) :: config_core ! extension
type(xc_t) :: xc_info
type(Grid) :: global_grid
type(local_t) :: local
type(semilocal_t), pointer :: semilocal => null()
type(nonlocal_t), pointer :: nonlocal => null()
type(wfns_t), pointer :: wavefunctions => null()
!
type(valence_charge_t) :: valence_charge
type(core_charge_t) :: core_charge
!
! index tables
!
type(sl_table_t), allocatable :: sl_table(:)
type(nl_table_t), allocatable :: nl_table(:)
type(wf_table_t), allocatable :: wf_table(:)
end type ps_t