m_psml_dump Module

Functions to handle PSML pseudopotential format structures @author Alberto Garcia



Contents


Variables

TypeVisibility AttributesNameInitial
integer, public, parameter:: dp =selected_real_kind(14)
logical, public :: global_debug =.false.
character(len=1), public, dimension(0:4):: sym =(/"s", "p", "d", "f", "g"/)

Subroutines

public subroutine ps_DumpToPSMLFile(ps, fname, indent)

Arguments

Type IntentOptional AttributesName
type(ps_t), intent(in) :: ps
character(len=*), intent(in) :: fname
logical, intent(in), optional :: indent

private subroutine dump_provenance(xf, p)

Arguments

Type IntentOptional AttributesName
type(xmlf_t), intent(inout) :: xf
type(provenance_t), pointer:: p

private subroutine dump_xc_info(xf, p)

Arguments

Type IntentOptional AttributesName
type(xmlf_t), intent(inout) :: xf
type(xc_t), intent(in) :: p

private subroutine dump_config_val(xf, p)

Arguments

Type IntentOptional AttributesName
type(xmlf_t), intent(inout) :: xf
type(config_val_t), intent(in) :: p

private subroutine dump_pseudo_atom_spec(xf, ps)

Arguments

Type IntentOptional AttributesName
type(xmlf_t), intent(inout) :: xf
type(ps_t), intent(in), target:: ps

private subroutine dump_radfunc(xf, rf, parent_grid)

Arguments

Type IntentOptional AttributesName
type(xmlf_t), intent(inout) :: xf
type(radfunc_t), intent(in) :: rf
type(Grid_t) :: parent_grid

private subroutine dump_valence_charge(xf, val, parent_grid)

Arguments

Type IntentOptional AttributesName
type(xmlf_t), intent(inout) :: xf
type(valence_charge_t), intent(in) :: val
type(Grid_t) :: parent_grid

private subroutine dump_core_charge(xf, core, parent_grid)

Arguments

Type IntentOptional AttributesName
type(xmlf_t), intent(inout) :: xf
type(core_charge_t), intent(in) :: core
type(Grid_t) :: parent_grid

private subroutine dump_semilocal_potentials(xf, ps)

Arguments

Type IntentOptional AttributesName
type(xmlf_t), intent(inout) :: xf
type(ps_t), intent(in), target:: ps

private subroutine dump_local_potential(xf, ps)

Arguments

Type IntentOptional AttributesName
type(xmlf_t), intent(inout) :: xf
type(ps_t), intent(in), target:: ps

private subroutine dump_nonlocal_projectors(xf, ps)

Arguments

Type IntentOptional AttributesName
type(xmlf_t), intent(inout) :: xf
type(ps_t), intent(in), target:: ps

private subroutine dump_pseudo_wavefunctions(xf, ps)

Arguments

Type IntentOptional AttributesName
type(xmlf_t), intent(inout) :: xf
type(ps_t), intent(in), target:: ps

private subroutine dump_grid(xf, agrid)

Arguments

Type IntentOptional AttributesName
type(xmlf_t), intent(inout) :: xf
type(Grid_t), intent(in) :: agrid

private subroutine dump_annotation(xf, annotation)

Arguments

Type IntentOptional AttributesName
type(xmlf_t), intent(inout) :: xf
type(ps_annotation_t), intent(in) :: annotation

private subroutine my_add_attribute(xf, name, value)

Arguments

Type IntentOptional AttributesName
type(xmlf_t), intent(inout) :: xf
character(len=*), intent(in) :: name
character(len=*), intent(in) :: value