22 use,
intrinsic :: iso_fortran_env
65 integer,
parameter,
public :: &
66 PSEUDO_TYPE_ULTRASOFT = 30, &
71 integer,
parameter,
public :: &
72 PSEUDO_STATUS_SUCCESS = 0, &
80 integer,
parameter,
public :: &
81 PSEUDO_FORMAT_FILE_NOT_FOUND = 773, &
95 integer,
parameter,
public :: &
96 PSEUDO_EXCHANGE_UNKNOWN = -2, &
99 integer,
parameter,
public :: &
100 PSEUDO_CORRELATION_UNKNOWN = -2, &
105 integer(int64) :: dummy
117 character(kind=c_char),
intent(in) :: filename(*)
122 subroutine pseudo_init(pseudo, filename, fmt, ierr)
127 type(pseudo_t),
intent(out) :: pseudo
128 character(kind=c_char),
intent(in) :: filename(*)
129 integer,
intent(in) :: fmt
130 integer,
intent(out) :: ierr
139 type(pseudo_t),
intent(inout) :: pseudo
148 type(pseudo_t),
intent(in) :: pseudo
157 type(pseudo_t),
intent(in) :: pseudo
167 type(
pseudo_t),
intent(in) :: pseudo
177 type(
pseudo_t),
intent(in) :: pseudo
186 type(
pseudo_t),
intent(in) :: pseudo
196 type(
pseudo_t),
intent(in) :: pseudo
205 type(
pseudo_t),
intent(in) :: pseudo
214 type(
pseudo_t),
intent(in) :: pseudo
223 type(
pseudo_t),
intent(in) :: pseudo
232 type(
pseudo_t),
intent(in) :: pseudo
241 type(
pseudo_t),
intent(in) :: pseudo
242 integer,
intent(in) :: l
252 type(
pseudo_t),
intent(in) :: pseudo
253 real(real64),
intent(out) :: grid
263 type(
pseudo_t),
intent(in) :: pseudo
264 real(real64),
intent(out) :: weight
274 type(
pseudo_t),
intent(in) :: pseudo
275 real(real64),
intent(out) :: local_potential
285 type(
pseudo_t),
intent(in) :: pseudo
286 integer,
intent(in) :: l
287 integer,
intent(in) :: ic
288 real(real64),
intent(out) :: projector
293 real(real64) function
pseudo_dij(pseudo, l, ic, jc)
298 type(
pseudo_t),
intent(in) :: pseudo
299 integer,
intent(in) :: l
300 integer,
intent(in) :: ic
301 integer,
intent(in) :: jc
311 type(
pseudo_t),
intent(in) :: pseudo
312 integer,
intent(in) :: l
313 real(real64),
intent(inout) :: radial_potential
324 integer,
intent(in) :: l
325 real(real64),
intent(out) :: radial_function
335 type(
pseudo_t),
intent(in) :: pseudo
336 real(real64),
intent(out) :: nlcc_density
346 type(
pseudo_t),
intent(in) :: pseudo
347 real(real64),
intent(out) :: density
356 type(
pseudo_t),
intent(in) :: pseudo
366 type(
pseudo_t),
intent(in) :: pseudo
367 integer,
intent(in) :: index
368 integer,
intent(out) :: n
369 integer,
intent(out) :: l
370 real(real64),
intent(out) :: occ
371 real(real64),
intent(out) :: wf
380 type(
pseudo_t),
intent(in) :: pseudo
389 type(
pseudo_t),
intent(in) :: pseudo
398 type(
pseudo_t),
intent(in) :: pseudo
399 integer,
intent(in) :: l
400 integer,
intent(in) :: ic
409 type(
pseudo_t),
intent(in) :: pseudo
410 integer,
intent(in) :: ii
420 type(
pseudo_t),
intent(in) :: pseudo
423 integer function pseudo_has_nlcc_low(pseudo)
427 type(
pseudo_t),
intent(in) :: pseudo
428 end function pseudo_has_nlcc_low
438 type(
pseudo_t),
intent(in) :: pseudo
441 integer function pseudo_has_density_low(pseudo)
445 type(
pseudo_t),
intent(in) :: pseudo
446 end function pseudo_has_density_low
456 logical pure function pseudo_has_total_angular_momentum(pseudo)
457 type(
pseudo_t),
intent(in) :: pseudo
460 integer pure function pseudo_has_total_angular_momentum_low(pseudo)
464 type(
pseudo_t),
intent(in) :: pseudo
465 end function pseudo_has_total_angular_momentum_low
475 type(
pseudo_t),
intent(in) :: pseudo
476 integer,
intent(in) :: l
479 integer function pseudo_has_radial_function_low(pseudo, l)
483 type(
pseudo_t),
intent(in) :: pseudo
484 integer,
intent(in) :: l
485 end function pseudo_has_radial_function_low
integer, parameter, public pseudo_type_kleinman_bylander
logical function, public pseudo_has_radial_function(pseudo, l)
integer, parameter, public pseudo_format_qso
logical function, public pseudo_has_density(pseudo)
integer, parameter, public pseudo_format_hgh
integer, parameter, public pseudo_format_upf2
integer, parameter, public pseudo_type_paw
logical function, public pseudo_has_nlcc(pseudo)
integer, parameter, public pseudo_format_cpi
integer, parameter, public pseudo_status_unsupported_type
integer, parameter, public pseudo_status_file_not_found
integer, parameter, public pseudo_type_semilocal
integer, parameter, public pseudo_format_psp8
integer, parameter, public pseudo_status_unsupported_type_ultrasoft
logical pure function, public pseudo_has_total_angular_momentum(pseudo)
integer, parameter, public pseudo_format_psf
integer, parameter, public pseudo_status_unknown_format
integer, parameter, public pseudo_status_unsupported_type_paw
integer, parameter, public pseudo_format_fhi
integer, parameter, public pseudo_correlation_any
integer, parameter, public pseudo_format_upf1
integer, parameter, public pseudo_format_unknown
integer, parameter, public pseudo_status_format_not_supported
integer, parameter, public pseudo_exchange_any
integer, parameter, public pseudo_format_psml