Octopus
Data Types | Functions/Subroutines | Variables
ps_oct_m Module Reference

Data Types

type  ps_t
 A type storing the information and data about a pseudopotential. More...
 

Functions/Subroutines

subroutine, public ps_init (ps, namespace, label, z, user_lmax, user_llocal, ispin, filename)
 
subroutine ps_info (ps, filename, namespace)
 
subroutine, public ps_separate (ps)
 Separate the local potential into (soft) long-ranged and (hard) short-ranged parts. More...
 
subroutine, public ps_getradius (ps)
 
subroutine, public ps_derivatives (ps)
 
subroutine, public ps_filter (ps, filter, gmax)
 
subroutine ps_check_bound (ps, eigen)
 
subroutine, public ps_debug (ps, dir, namespace, gmax)
 
subroutine, public ps_end (ps)
 
subroutine hgh_load (ps, ps_hgh)
 
subroutine ps_grid_load (ps, ps_grid)
 
subroutine ps_xml_load (ps, ps_xml, namespace)
 Loads XML files for QSO, UPF1, UPF2, PSML, and PSP8 formats. More...
 
pure integer function, public ps_niwfs (ps)
 Returns the number of atomic orbitals taking into account then m quantum number multiplicity. More...
 
pure integer function, public ps_bound_niwfs (ps)
 Returns the number of bound atomic orbitals taking into account then m quantum number multiplicity. More...
 
pure logical function, public ps_has_density (ps)
 
pure logical function, public ps_has_nlcc (ps)
 
real(real64) function, public ps_density_volume (ps, namespace)
 
subroutine, public ps_guess_atomic_occupations (namespace, zz, valcharge, ispin, conf)
 This routines provides, given Z and the number of valence electron the occupations of the orbitals. The occupations are stored in confocc. confp, confl, confj, and confn are also filled. More...
 
subroutine, public ps_pspio_init (ps, namespace, label, z, lmax, ispin, filename)
 

Variables

integer, parameter, public ps_filter_none = 0
 
integer, parameter, public ps_filter_ts = 2
 
integer, parameter, public ps_filter_bsb = 3
 
integer, parameter, public proj_none = 0
 
integer, parameter, public proj_hgh = 1
 
integer, parameter, public proj_kb = 2
 
integer, parameter, public proj_rkb = 3
 
integer, parameter, public proj_j_independent = 0
 Non-relativisitic or scalar-relativistic pseudopotentials. More...
 
integer, parameter, public proj_j_dependent = 1
 Fully-relativistic j-dependent pseudopotentials. More...
 
integer, parameter, public proj_j_average = 2
 Fully-relativistic pseudopotentials with separate j-average and SOC terms. More...
 
integer, parameter, public invalid_l = 333
 
character(len=4), dimension(pseudo_format_upf1:pseudo_format_psp8), parameter ps_name = (/"upf1", "upf2", "qso ", "psml", "psf ", "cpi ", "fhi ", "hgh ", "psp8"/)
 
real(real64), parameter eps = 1.0e-8_real64
 Cutoff for determining the radius of the NLCC. More...
 

Function/Subroutine Documentation

◆ ps_init()

subroutine, public ps_oct_m::ps_init ( type(ps_t), intent(out)  ps,
type(namespace_t), intent(in)  namespace,
character(len=10), intent(in)  label,
real(real64), intent(in)  z,
integer, intent(in)  user_lmax,
integer, intent(in)  user_llocal,
integer, intent(in)  ispin,
character(len=*), intent(in)  filename 
)

Definition at line 260 of file ps.F90.

◆ ps_info()

subroutine ps_oct_m::ps_info ( type(ps_t), intent(in)  ps,
character(len=*), intent(in)  filename,
type(namespace_t), intent(in)  namespace 
)
private

Definition at line 580 of file ps.F90.

◆ ps_separate()

subroutine, public ps_oct_m::ps_separate ( type(ps_t), intent(inout)  ps)

Separate the local potential into (soft) long-ranged and (hard) short-ranged parts.

Definition at line 691 of file ps.F90.

◆ ps_getradius()

subroutine, public ps_oct_m::ps_getradius ( type(ps_t), intent(inout)  ps)

Definition at line 759 of file ps.F90.

◆ ps_derivatives()

subroutine, public ps_oct_m::ps_derivatives ( type(ps_t), intent(inout)  ps)

Definition at line 779 of file ps.F90.

◆ ps_filter()

subroutine, public ps_oct_m::ps_filter ( type(ps_t), intent(inout)  ps,
integer, intent(in)  filter,
real(real64), intent(in)  gmax 
)

Definition at line 796 of file ps.F90.

◆ ps_check_bound()

subroutine ps_oct_m::ps_check_bound ( type(ps_t), intent(inout)  ps,
real(real64), dimension(:,:), intent(in)  eigen 
)
private

Definition at line 882 of file ps.F90.

◆ ps_debug()

subroutine, public ps_oct_m::ps_debug ( type(ps_t), intent(in)  ps,
character(len=*), intent(in)  dir,
type(namespace_t), intent(in)  namespace,
real(real64), intent(in)  gmax 
)

Definition at line 927 of file ps.F90.

◆ ps_end()

subroutine, public ps_oct_m::ps_end ( type(ps_t), intent(inout)  ps)

Definition at line 1058 of file ps.F90.

◆ hgh_load()

subroutine ps_oct_m::hgh_load ( type(ps_t), intent(inout)  ps,
type(ps_hgh_t), intent(inout)  ps_hgh 
)
private

Definition at line 1100 of file ps.F90.

◆ ps_grid_load()

subroutine ps_oct_m::ps_grid_load ( type(ps_t), intent(inout)  ps,
type(ps_in_grid_t), intent(in)  ps_grid 
)
private

Definition at line 1172 of file ps.F90.

◆ ps_xml_load()

subroutine ps_oct_m::ps_xml_load ( type(ps_t), intent(inout)  ps,
type(ps_xml_t), intent(in)  ps_xml,
type(namespace_t), intent(in)  namespace 
)
private

Loads XML files for QSO, UPF1, UPF2, PSML, and PSP8 formats.

This initialize ps based on ps_xml

Definition at line 1275 of file ps.F90.

◆ ps_niwfs()

pure integer function, public ps_oct_m::ps_niwfs ( type(ps_t), intent(in)  ps)

Returns the number of atomic orbitals taking into account then m quantum number multiplicity.

Definition at line 1613 of file ps.F90.

◆ ps_bound_niwfs()

pure integer function, public ps_oct_m::ps_bound_niwfs ( type(ps_t), intent(in)  ps)

Returns the number of bound atomic orbitals taking into account then m quantum number multiplicity.

Definition at line 1628 of file ps.F90.

◆ ps_has_density()

pure logical function, public ps_oct_m::ps_has_density ( type(ps_t), intent(in)  ps)

Definition at line 1644 of file ps.F90.

◆ ps_has_nlcc()

pure logical function, public ps_oct_m::ps_has_nlcc ( type(ps_t), intent(in)  ps)

Definition at line 1653 of file ps.F90.

◆ ps_density_volume()

real(real64) function, public ps_oct_m::ps_density_volume ( type(ps_t), intent(in)  ps,
type(namespace_t), intent(in)  namespace 
)

Definition at line 1661 of file ps.F90.

◆ ps_guess_atomic_occupations()

subroutine, public ps_oct_m::ps_guess_atomic_occupations ( type(namespace_t), intent(in)  namespace,
real(real64), intent(in)  zz,
real(real64), intent(in)  valcharge,
integer, intent(in)  ispin,
type(valconf_t), intent(inout)  conf 
)

This routines provides, given Z and the number of valence electron the occupations of the orbitals. The occupations are stored in confocc. confp, confl, confj, and confn are also filled.

Definition at line 1700 of file ps.F90.

◆ ps_pspio_init()

subroutine, public ps_oct_m::ps_pspio_init ( type(ps_t), intent(out)  ps,
type(namespace_t), intent(in)  namespace,
character(len=10), intent(in)  label,
real(real64), intent(in)  z,
integer, intent(inout)  lmax,
integer, intent(in)  ispin,
character(len=*), intent(in)  filename 
)

Definition at line 2107 of file ps.F90.

Variable Documentation

◆ ps_filter_none

integer, parameter, public ps_oct_m::ps_filter_none = 0

Definition at line 162 of file ps.F90.

◆ ps_filter_ts

integer, parameter, public ps_oct_m::ps_filter_ts = 2

Definition at line 162 of file ps.F90.

◆ ps_filter_bsb

integer, parameter, public ps_oct_m::ps_filter_bsb = 3

Definition at line 162 of file ps.F90.

◆ proj_none

integer, parameter, public ps_oct_m::proj_none = 0

Definition at line 167 of file ps.F90.

◆ proj_hgh

integer, parameter, public ps_oct_m::proj_hgh = 1

Definition at line 167 of file ps.F90.

◆ proj_kb

integer, parameter, public ps_oct_m::proj_kb = 2

Definition at line 167 of file ps.F90.

◆ proj_rkb

integer, parameter, public ps_oct_m::proj_rkb = 3

Definition at line 167 of file ps.F90.

◆ proj_j_independent

integer, parameter, public ps_oct_m::proj_j_independent = 0

Non-relativisitic or scalar-relativistic pseudopotentials.

Definition at line 173 of file ps.F90.

◆ proj_j_dependent

integer, parameter, public ps_oct_m::proj_j_dependent = 1

Fully-relativistic j-dependent pseudopotentials.

Definition at line 173 of file ps.F90.

◆ proj_j_average

integer, parameter, public ps_oct_m::proj_j_average = 2

Fully-relativistic pseudopotentials with separate j-average and SOC terms.

Definition at line 173 of file ps.F90.

◆ invalid_l

integer, parameter, public ps_oct_m::invalid_l = 333

Definition at line 178 of file ps.F90.

◆ ps_name

character(len=4), dimension(pseudo_format_upf1:pseudo_format_psp8), parameter ps_oct_m::ps_name = (/"upf1", "upf2", "qso ", "psml", "psf ", "cpi ", "fhi ", "hgh ", "psp8"/)
private

Definition at line 180 of file ps.F90.

◆ eps

real(real64), parameter ps_oct_m::eps = 1.0e-8_real64
private

Cutoff for determining the radius of the NLCC.

Definition at line 254 of file ps.F90.