TABLE OF CONTENTS


ABINIT/m_pawxmlps [ Modules ]

[ Top ] [ Modules ]

NAME

 m_pawxmlps

FUNCTION

 This module reads a PAW pseudopotential file written in XML.
 Can use either FoX or pure Fortran routines.

COPYRIGHT

 Copyright (C) 2005-2018 ABINIT group (MT, FJ)
 This file is distributed under the terms of the
 GNU General Public License, see ~abinit/COPYING
 or http://www.gnu.org/copyleft/gpl.txt .

NOTES

  FOR DEVELOPPERS: in order to preserve the portability of libPAW library,
  please consult ~abinit/src/??_libpaw/libpaw-coding-rules.txt

SOURCE

22 #include "libpaw.h"
23 
24 module m_pawxmlps
25 
26  USE_DEFS
27  USE_MSG_HANDLING
28  USE_MEMORY_PROFILING
29 
30 #if defined LIBPAW_HAVE_FOX
31  use fox_sax
32 #endif
33 
34  use m_pawrad     , only : pawrad_type, pawrad_init, pawrad_free, bound_deriv
35  use m_paw_numeric, only : paw_spline, paw_splint
36 
37  implicit none
38 
39  private
40 
41 !Procedures used for the Fortran reader
42  public  ::  rdpawpsxml
43  public  ::  rdpawpsxml_header
44  public  ::  rdpawpsxml_core
45 
46 !Procedures used for the FoX reader (called from xml_parser in response to events)
47 #if defined LIBPAW_HAVE_FOX
48  public :: paw_begin_element1
49  public :: paw_end_element1
50  public :: pawdata_chunk
51 #endif
52 
53 ! private procedures and global variables.
54  private ::  paw_rdfromline
55 
56 ! This type of real is used by the datatypes below
57  integer,parameter,private :: dpxml = selected_real_kind(14)
58 
59 ! The maximum length of a record in a file connected for sequential access.
60  integer,parameter,private :: XML_RECL = 50000
61  integer,parameter,private :: NGAUSSIAN_MAX = 100

m_pawxmlps/atom_t [ Types ]

[ Top ] [ m_pawxmlps ] [ Types ]

NAME

 atom_t

FUNCTION

 Atom type for the FoX XML reader

SOURCE

233 type, public :: atom_t
234   logical           :: tread=.false.
235   character(len=2)  :: symbol
236   real(dpxml)       :: znucl
237   real(dpxml)       :: zion
238   real(dpxml)       :: zval
239 end type atom_t

m_pawxmlps/gaussian_expansion_t [ Types ]

[ Top ] [ m_pawxmlps ] [ Types ]

NAME

 radial_func_t

FUNCTION

 Radial function type for the FoX XML reader

SOURCE

116 type, public              :: gaussian_expansion_t
117   logical             :: tread=.false.
118   integer             :: ngauss=0
119   character(len=6)    :: state=' '
120   real(dpxml), dimension(2, NGAUSSIAN_MAX) :: factors
121   real(dpxml), dimension(2, NGAUSSIAN_MAX) :: expos
122 end type gaussian_expansion_t

m_pawxmlps/generator_t [ Types ]

[ Top ] [ m_pawxmlps ] [ Types ]

NAME

 generator_t

FUNCTION

 Generator type for the FoX XML reader

SOURCE

197 type, public :: generator_t
198   logical           :: tread=.false.
199   character(len=20) :: gen
200   character(len=20) :: name
201 end type generator_t

m_pawxmlps/paw_begin_element1 [ Functions ]

[ Top ] [ m_pawxmlps ] [ Functions ]

NAME

 begin_element

FUNCTION

  Read an XML tag with a given name.
  Fills the present module private data.

INPUTS

  namespaceURI = universal resource indicator for XML namespace??? Not used.
  localName = local equivalent of tag name?? Not used.
  name = name of XML tag which has been read in
  attributes = attributes of XML tag

OUTPUT

  Fills private data in present module.

PARENTS

CHILDREN

SOURCE

348 subroutine paw_begin_element1(namespaceURI,localName,name,attributes)
349 
350 
351 !This section has been created automatically by the script Abilint (TD).
352 !Do not modify the following lines by hand.
353 #undef ABI_FUNC
354 #define ABI_FUNC 'paw_begin_element1'
355 !End of the abilint section
356 
357 character(len=*),intent(in)   :: namespaceURI,localName,name
358 type(dictionary_t),intent(in) :: attributes
359 
360 character(len=100)  :: msg,value
361 integer ::iaewf=0,iproj=0,ipswf=0,iprojfit=0,igauss=0
362 !Just to fool abirules
363  value=localName
364  value=namespaceURI
365 
366 select case(name)
367 
368       case ("paw_setup")
369         paw_setuploc%tread=.true.
370         igrid=0;ishpf=0
371         paw_setuploc%rpaw=-1.d0
372         LIBPAW_DATATYPE_ALLOCATE(grids,(10))
373         LIBPAW_DATATYPE_ALLOCATE(shpf,(7))
374         value = getValue(attributes,"version")
375         write(std_out,'(3a)') "Processing a PSEUDO version ",trim(value)," XML file"
376         paw_setuploc%version=trim(value)
377 
378 
379       case ("atom")
380          paw_setuploc%atom%tread=.true.
381          value = getValue(attributes,"symbol")
382          if (value == "" ) then
383            msg="Cannot determine atomic symbol"
384            MSG_ERROR(msg)
385          end if
386          paw_setuploc%atom%symbol = trim(value)
387 
388          value = getValue(attributes,"Z") 
389          if (value == "" ) then
390            msg="Cannot determine znucl"
391            MSG_ERROR(msg)
392          end if
393          read(unit=value,fmt=*) paw_setuploc%atom%znucl
394 
395          value = getValue(attributes,"core")
396          if (value == "" ) then
397            msg="Cannot determine zion"
398            MSG_ERROR(msg)
399          end if
400          read(unit=value,fmt=*) paw_setuploc%atom%zion
401 
402          value = getValue(attributes,"valence")
403          if (value == "" ) then
404            msg="Cannot determine zval"
405            MSG_ERROR(msg)
406          end if
407          read(unit=value,fmt=*) paw_setuploc%atom%zval
408 
409 
410       case ("xc_functional")
411          paw_setuploc%xc_functional%tread=.true.
412          value = getValue(attributes,"type")
413          if (value == "" ) then
414            msg="Cannot determine xc-functional-type"
415            MSG_ERROR(msg)
416          end if
417          paw_setuploc%xc_functional%functionaltype = trim(value)
418 
419          value = getValue(attributes,"name")
420          if (value == "" ) then
421            msg="Cannot determine xc-functional-name "
422            MSG_ERROR(msg)
423          end if
424          paw_setuploc%xc_functional%name= trim(value)
425 
426       case ("generator")
427          paw_setuploc%generator%tread=.true.
428          in_generator =.true.
429          value = getValue(attributes,"type")
430          if (value == "" ) value = "unknown"
431          paw_setuploc%generator%gen = trim(value)
432 
433          value = getValue(attributes,"name")
434          if (value == "" ) value = "unknown"
435          paw_setuploc%generator%name = trim(value)
436 
437       case ("PAW_radius")
438          value = getValue(attributes,"rpaw")
439          if (value == "" ) then
440            msg="Cannot determine rpaw"
441            MSG_ERROR(msg)
442          end if
443          read(unit=value,fmt=*) paw_setuploc%rpaw
444 
445       case ("valence_states")
446          paw_setuploc%valence_states%tread=.true.
447          in_valenceStates=.true.
448          ival=0
449          lmax=0
450          LIBPAW_DATATYPE_ALLOCATE(valstate,(50))
451 
452       case ("state")
453          ival=ival+1
454 
455          value = getValue(attributes,"n")
456          if (value == "" ) then 
457            valstate(ival)%nn=-1    
458          else
459            read(unit=value,fmt=*) valstate(ival)%nn
460          end if
461  
462          value = getValue(attributes,"l")
463          if (value == "" ) then
464            msg="Cannot determine l"
465            MSG_ERROR(msg)
466          end if
467          read(unit=value,fmt=*) valstate(ival)%ll
468          if(valstate(ival)%ll>lmax) lmax=valstate(ival)%ll
469 
470          value = getValue(attributes,"f")
471          if (value == "" ) then 
472            valstate(ival)%ff=-1.d0
473          else
474            read(unit=value,fmt=*) valstate(ival)%ff
475          end if
476 
477          value = getValue(attributes,"rc")
478          if (value == "" ) then
479            msg="Cannot determine rc"
480            MSG_ERROR(msg)
481          end if
482          read(unit=value,fmt=*) valstate(ival)%rc
483 
484          value = getValue(attributes,"e")
485          if (value == "" ) then
486            msg="Cannot determine e"
487            MSG_ERROR(msg)
488          end if
489          read(unit=value,fmt=*) valstate(ival)%ee
490 
491          value = getValue(attributes,"id")
492          if (value == "" ) value = "unknown"
493          valstate(ival)%id = trim(value)
494 
495       case ("radial_grid")
496          igrid=igrid+1
497          value = getValue(attributes,"eq")
498          if (value == "" ) value = "unknown"
499          grids(igrid)%eq = trim(value)
500 
501          value = getValue(attributes,"a")
502          if (value == "" ) then
503            grids(igrid)%aa=0.d0
504          else
505            read(unit=value,fmt=*) grids(igrid)%aa
506          end if
507 
508          value = getValue(attributes,"n")
509          if (value == "" ) then
510            grids(igrid)%nn=0
511          else
512            read(unit=value,fmt=*) grids(igrid)%nn
513          end if
514 
515          value = getValue(attributes,"d")
516          if (value == "" ) then
517            grids(igrid)%dd=0.d0
518          else
519            read(unit=value,fmt=*) grids(igrid)%dd
520          end if
521 
522          value = getValue(attributes,"b")
523          if (value == "" ) then
524            grids(igrid)%bb=0.d0
525          else
526            read(unit=value,fmt=*) grids(igrid)%bb
527          end if
528 
529          value = getValue(attributes,"istart")
530          if (value == "" ) then
531            msg="Cannot determine istart"
532            MSG_ERROR(msg)
533          end if
534          read(unit=value,fmt=*) grids(igrid)%istart
535 
536          value = getValue(attributes,"iend")
537          if (value == "" ) then
538            msg="Cannot determine iend"
539            MSG_ERROR(msg)
540          end if
541          read(unit=value,fmt=*) grids(igrid)%iend
542 
543          value = getValue(attributes,"id")
544          if (value == "" ) value = "unknown"
545          grids(igrid)%id = trim(value)
546 
547 end select
548 
549 select case(name)
550       case ("shape_function")
551          paw_setuploc%shape_function%tread=.true.
552          value = getValue(attributes,"type")
553          if (value == "" ) value = "unknown"
554          paw_setuploc%shape_function%gtype = trim(value)
555 
556          value = getValue(attributes,"grid")
557          paw_setuploc%shape_function%grid=trim(value)
558          if (value /= "" ) then
559            paw_setuploc%shape_function%gtype ="num" 
560            do ii=1,igrid
561              if(trim(paw_setuploc%shape_function%grid)==trim(grids(ii)%id)) then
562                mesh_size=grids(ii)%iend-grids(ii)%istart+1
563              end if
564            end do
565            ishpf=ishpf+1
566            LIBPAW_ALLOCATE(shpf(ishpf)%data,(mesh_size))
567            rp=>shpf(ishpf)
568            in_data=.true.
569            ndata = 0
570          end if
571 
572          value = getValue(attributes,"rc")
573          if (value == "" ) then
574            if(paw_setuploc%shape_function%gtype /="num") then
575               msg="Cannot determine rc"
576               MSG_ERROR(msg)
577            end if
578          else
579            read(unit=value,fmt=*) paw_setuploc%shape_function%rc
580          end if
581 
582          value = getValue(attributes,"lamb")
583          if (value == "" ) then
584            paw_setuploc%shape_function%lamb=0
585          else
586            read(unit=value,fmt=*) paw_setuploc%shape_function%lamb
587          end if
588 
589       case ("pseudo_partial_wave")
590          ipswf=ipswf+1
591          paw_setuploc%pseudo_partial_wave(ipswf)%tread=.true.
592          value = getValue(attributes,"grid")
593          if (value == "" ) value = "unknown"
594          paw_setuploc%idgrid = trim(value)
595          paw_setuploc%pseudo_partial_wave(ipswf)%grid=trim(value)
596 
597          value = getValue(attributes,"state")
598          if (value == "" ) then
599            msg="Cannot determine pseudo_partial_wave state"
600            MSG_ERROR(msg)
601          end if
602          paw_setuploc%pseudo_partial_wave(ipswf)%state=trim(value)
603 
604          do ii=1,igrid
605            if(trim(paw_setuploc%pseudo_partial_wave(ipswf)%grid)==trim(grids(ii)%id)) then
606              mesh_size=grids(ii)%iend-grids(ii)%istart+1
607            end if
608          end do
609 
610          LIBPAW_ALLOCATE(paw_setuploc%pseudo_partial_wave(ipswf)%data,(mesh_size))
611          rp=>paw_setuploc%pseudo_partial_wave(ipswf)
612          if(ipswf==paw_setuploc%valence_states%nval) ipswf=0
613          in_data=.true.
614          ndata = 0
615 
616       case ("ae_partial_wave")
617          iaewf=iaewf+1
618          paw_setuploc%ae_partial_wave(iaewf)%tread=.true.
619          value = getValue(attributes,"grid")
620          if (value == "" ) value = "unknown"
621          paw_setuploc%ae_partial_wave(iaewf)%grid=trim(value)
622 
623          value = getValue(attributes,"state")
624          if (value == "" ) then
625            msg="Cannot determine ae_partial_wave state"
626            MSG_ERROR(msg)
627          end if
628          paw_setuploc%ae_partial_wave(iaewf)%state=trim(value)
629 
630          do ii=1,igrid
631            if(trim(paw_setuploc%ae_partial_wave(iaewf)%grid)==trim(grids(ii)%id)) then
632              mesh_size=grids(ii)%iend-grids(ii)%istart+1
633            end if
634          end do
635 
636          LIBPAW_ALLOCATE(paw_setuploc%ae_partial_wave(iaewf)%data,(mesh_size))
637          rp=>paw_setuploc%ae_partial_wave(iaewf)
638          if(iaewf==paw_setuploc%valence_states%nval) iaewf=0
639          in_data=.true.
640          ndata = 0
641 
642       case ("projector_function")
643          iproj=iproj+1
644          paw_setuploc%projector_function(iproj)%tread=.true.
645          value = getValue(attributes,"grid")
646          if (value == "" ) value = "unknown"
647          paw_setuploc%projector_function(iproj)%grid=trim(value)
648 
649          value = getValue(attributes,"state")
650          if (value == "" ) then
651            msg="Cannot determine projector_function state"
652            MSG_ERROR(msg)
653          end if
654          paw_setuploc%projector_function(iproj)%state=trim(value)
655 
656          do ii=1,igrid
657            if(trim(paw_setuploc%projector_function(iproj)%grid)==trim(grids(ii)%id)) then
658              mesh_size=grids(ii)%iend-grids(ii)%istart+1
659            end if
660          end do
661 
662          LIBPAW_ALLOCATE(paw_setuploc%projector_function(iproj)%data,(mesh_size))
663          rp=>paw_setuploc%projector_function(iproj)
664          if(iproj==paw_setuploc%valence_states%nval) iproj=0
665          in_data=.true.
666          ndata = 0
667 
668       case ("projector_fit")
669          if(.not.allocated(paw_setuploc%projector_fit)) then
670             LIBPAW_DATATYPE_ALLOCATE(paw_setuploc%projector_fit,(paw_setuploc%valence_states%nval))
671          end if
672 
673          iprojfit=iprojfit+1
674          paw_setuploc%projector_fit(iprojfit)%tread=.true.
675          value = getValue(attributes,"state")
676          if (value == "" ) then
677            msg="Cannot determine projector_fit state"
678            MSG_ERROR(msg)
679          end if
680          paw_setuploc%projector_fit(iprojfit)%state=trim(value)
681 
682          if(iprojfit==paw_setuploc%valence_states%nval) iprojfit=0
683          igauss = 0
684 
685       case ("gaussian")
686          igauss = igauss + 1
687          value = getValue(attributes,"factor")
688          if (value == "" ) then
689            msg="Cannot determine gaussian factor"
690            MSG_ERROR(msg)
691          end if
692          read(value(2:100), *) paw_setuploc%projector_fit(iprojfit)%factors(1, igauss)
693          read(value(index(value, ',') + 1:100), *) paw_setuploc%projector_fit(iprojfit)%factors(2, igauss)
694          value = getValue(attributes,"exponent")
695          if (value == "" ) then
696            msg="Cannot determine gaussian exponent"
697            MSG_ERROR(msg)
698          end if
699          read(value(2:100), *) paw_setuploc%projector_fit(iprojfit)%expos(1, igauss)
700          read(value(index(value, ',') + 1:100), *) paw_setuploc%projector_fit(iprojfit)%expos(2, igauss)
701 
702      case ("ae_core_density")
703          paw_setuploc%ae_core_density%tread=.true.
704           value = getValue(attributes,"grid")
705          if (value == "" ) value = "unknown"
706          paw_setuploc%ae_core_density%grid=trim(value)
707 
708          value = getValue(attributes,"state")
709          if (value == "" ) value = "unknown"
710          paw_setuploc%ae_core_density%state=trim(value)
711 
712          do ii=1,igrid
713            if(trim(paw_setuploc%ae_core_density%grid)==trim(grids(ii)%id)) then
714              mesh_size=grids(ii)%iend-grids(ii)%istart+1
715            end if
716          end do
717 
718          LIBPAW_ALLOCATE(paw_setuploc%ae_core_density%data,(mesh_size))
719          rp=>paw_setuploc%ae_core_density
720          in_data=.true.
721          ndata = 0
722 
723      case ("pseudo_core_density")
724          paw_setuploc%pseudo_core_density%tread=.true.
725           value = getValue(attributes,"grid")
726          if (value == "" ) value = "unknown"
727          paw_setuploc%pseudo_core_density%grid=trim(value)
728 
729          value = getValue(attributes,"state")
730          if (value == "" ) value = "unknown"
731          paw_setuploc%pseudo_core_density%state=trim(value)
732 
733          do ii=1,igrid
734            if(trim(paw_setuploc%pseudo_core_density%grid)==trim(grids(ii)%id)) then
735              mesh_size=grids(ii)%iend-grids(ii)%istart+1
736            end if
737          end do
738 
739          LIBPAW_ALLOCATE(paw_setuploc%pseudo_core_density%data,(mesh_size))
740          rp=>paw_setuploc%pseudo_core_density
741          in_data=.true.
742          ndata = 0
743 
744      case ("pseudo_valence_density")
745          paw_setuploc%pseudo_valence_density%tread=.true.
746           value = getValue(attributes,"grid")
747          if (value == "" ) value = "unknown"
748          paw_setuploc%pseudo_valence_density%grid=trim(value)
749 
750          value = getValue(attributes,"state")
751          if (value == "" ) value = "unknown"
752          paw_setuploc%pseudo_valence_density%state=trim(value)
753 
754          do ii=1,igrid
755            if(trim(paw_setuploc%pseudo_valence_density%grid)==trim(grids(ii)%id)) then
756              mesh_size=grids(ii)%iend-grids(ii)%istart+1
757            end if
758          end do
759 
760          LIBPAW_ALLOCATE(paw_setuploc%pseudo_valence_density%data,(mesh_size))
761          rp=>paw_setuploc%pseudo_valence_density
762          in_data=.true.
763          ndata = 0
764 
765      case ("zero_potential")
766          paw_setuploc%zero_potential%tread=.true.
767           value = getValue(attributes,"grid")
768          if (value == "" ) value = "unknown"
769          paw_setuploc%zero_potential%grid=trim(value)
770 
771          value = getValue(attributes,"state")
772          if (value == "" ) value = "unknown"
773          paw_setuploc%zero_potential%state=trim(value)
774 
775          do ii=1,igrid
776            if(trim(paw_setuploc%zero_potential%grid)==trim(grids(ii)%id)) then
777              mesh_size=grids(ii)%iend-grids(ii)%istart+1
778            end if
779          end do
780 
781          LIBPAW_ALLOCATE(paw_setuploc%zero_potential%data,(mesh_size))
782          rp=>paw_setuploc%zero_potential
783          in_data=.true.
784          ndata = 0
785 
786      case ("LDA_minus_half_potential")
787          paw_setuploc%LDA_minus_half_potential%tread=.true.
788           value = getValue(attributes,"grid")
789          if (value == "" ) value = "unknown"
790          paw_setuploc%LDA_minus_half_potential%grid=trim(value)
791 
792          value = getValue(attributes,"state")
793          if (value == "" ) value = "unknown"
794          paw_setuploc%LDA_minus_half_potential%state=trim(value)
795 
796          do ii=1,igrid
797            if(trim(paw_setuploc%LDA_minus_half_potential%grid)==trim(grids(ii)%id)) then
798              mesh_size=grids(ii)%iend-grids(ii)%istart+1
799            end if
800          end do
801 
802          LIBPAW_ALLOCATE(paw_setuploc%LDA_minus_half_potential%data,(mesh_size))
803          rp=>paw_setuploc%LDA_minus_half_potential
804          in_data=.true.
805          ndata = 0
806 
807      case ("ae_core_kinetic_energy_density")
808          paw_setuploc%ae_core_kinetic_energy_density%tread=.true.
809           value = getValue(attributes,"grid")
810          if (value == "" ) value = "unknown"
811          paw_setuploc%ae_core_kinetic_energy_density%grid=trim(value)
812 
813          value = getValue(attributes,"state")
814          if (value == "" ) value = "unknown"
815          paw_setuploc%ae_core_kinetic_energy_density%state=trim(value)
816 
817          do ii=1,igrid
818            if(trim(paw_setuploc%ae_core_kinetic_energy_density%grid)==trim(grids(ii)%id)) then
819              mesh_size=grids(ii)%iend-grids(ii)%istart+1
820            end if
821          end do
822 
823          LIBPAW_ALLOCATE(paw_setuploc%ae_core_kinetic_energy_density%data,(mesh_size))
824          rp=>paw_setuploc%ae_core_kinetic_energy_density
825          in_data=.true.
826          ndata = 0
827 
828      case ("pseudo_core_kinetic_energy_density")
829          paw_setuploc%pseudo_core_kinetic_energy_density%tread=.true.
830           value = getValue(attributes,"grid")
831          if (value == "" ) value = "unknown"
832          paw_setuploc%pseudo_core_kinetic_energy_density%grid=trim(value)
833 
834          value = getValue(attributes,"state")
835          if (value == "" ) value = "unknown"
836          paw_setuploc%pseudo_core_kinetic_energy_density%state=trim(value)
837 
838          do ii=1,igrid
839            if(trim(paw_setuploc%pseudo_core_kinetic_energy_density%grid)==trim(grids(ii)%id)) then
840              mesh_size=grids(ii)%iend-grids(ii)%istart+1
841            end if
842          end do
843 
844          LIBPAW_ALLOCATE(paw_setuploc%pseudo_core_kinetic_energy_density%data,(mesh_size))
845          rp=>paw_setuploc%pseudo_core_kinetic_energy_density
846          in_data=.true.
847          ndata = 0
848 
849      case ("kresse_joubert_local_ionic_potential")
850          paw_setuploc%kresse_joubert_local_ionic_potential%tread=.true.
851           value = getValue(attributes,"grid")
852          if (value == "" ) value = "unknown"
853          paw_setuploc%kresse_joubert_local_ionic_potential%grid=trim(value)
854 
855          value = getValue(attributes,"state")
856          if (value == "" ) value = "unknown"
857          paw_setuploc%kresse_joubert_local_ionic_potential%state=trim(value)
858 
859          do ii=1,igrid
860            if(trim(paw_setuploc%kresse_joubert_local_ionic_potential%grid)==trim(grids(ii)%id)) then
861              mesh_size=grids(ii)%iend-grids(ii)%istart+1
862            end if
863          end do
864 
865          LIBPAW_ALLOCATE(paw_setuploc%kresse_joubert_local_ionic_potential%data,(mesh_size))
866          rp=>paw_setuploc%kresse_joubert_local_ionic_potential
867          in_data=.true.
868          ndata = 0
869 
870      case ("blochl_local_ionic_potential")
871          paw_setuploc%blochl_local_ionic_potential%tread=.true.
872           value = getValue(attributes,"grid")
873          if (value == "" ) value = "unknown"
874          paw_setuploc%blochl_local_ionic_potential%grid=trim(value)
875 
876          value = getValue(attributes,"state")
877          if (value == "" ) value = "unknown"
878          paw_setuploc%blochl_local_ionic_potential%state=trim(value)
879 
880          do ii=1,igrid
881            if(trim(paw_setuploc%blochl_local_ionic_potential%grid)==trim(grids(ii)%id)) then
882              mesh_size=grids(ii)%iend-grids(ii)%istart+1
883            end if
884          end do
885 
886          LIBPAW_ALLOCATE(paw_setuploc%blochl_local_ionic_potential%data,(mesh_size))
887          rp=>paw_setuploc%blochl_local_ionic_potential
888          in_data=.true.
889          ndata = 0
890 
891     case ("kinetic_energy_differences")
892          paw_setuploc%kinetic_energy_differences%tread=.true.
893          mesh_size=paw_setuploc%valence_states%nval*paw_setuploc%valence_states%nval
894          LIBPAW_ALLOCATE(paw_setuploc%kinetic_energy_differences%data,(mesh_size))
895          rp=>paw_setuploc%kinetic_energy_differences
896          in_data=.true.
897          ndata = 0
898 
899 end select
900 
901 end subroutine paw_begin_element1

m_pawxmlps/paw_end_element1 [ Functions ]

[ Top ] [ m_pawxmlps ] [ Functions ]

NAME

 end_element

FUNCTION

  End XML tag effect: switches flags in private data of this module

INPUTS

  namespaceURI = universal resource indicator for XML namespace??? Not used.
  localName = local equivalent of tag name?? Not used.
  name = name of XML tag which has been read in

OUTPUT

  side effect: private data flags in present module are turned to .false.

PARENTS

CHILDREN

SOURCE

 926 subroutine paw_end_element1(namespaceURI,localName,name)
 927 
 928 
 929 !This section has been created automatically by the script Abilint (TD).
 930 !Do not modify the following lines by hand.
 931 #undef ABI_FUNC
 932 #define ABI_FUNC 'paw_end_element1'
 933 !End of the abilint section
 934 
 935 character(len=*),intent(in) :: namespaceURI,localName,name
 936 character(len=100) :: msg,value
 937 
 938 !Just to fool abirules 
 939  value=localName
 940  value=namespaceURI
 941  
 942 select case(name)
 943 
 944       case ("generator")
 945          in_generator = .false.
 946 
 947       case ("valence_states")
 948         in_valenceStates = .false.
 949         if(ival>50) then
 950           msg="ival>50"
 951           MSG_ERROR(msg)
 952         end if
 953         if(ival>0)then
 954           LIBPAW_DATATYPE_ALLOCATE(paw_setuploc%valence_states%state,(ival))
 955           paw_setuploc%valence_states%state(ival)%tread=.true.
 956           paw_setuploc%valence_states%nval=ival
 957           do ii=1,ival
 958             paw_setuploc%valence_states%state(ii)=valstate(ii)
 959           end do
 960         end if
 961         LIBPAW_DATATYPE_DEALLOCATE(valstate)
 962         if(.not.allocated(paw_setuploc%ae_partial_wave)) then
 963           LIBPAW_DATATYPE_ALLOCATE(paw_setuploc%ae_partial_wave,(paw_setuploc%valence_states%nval))
 964         end if
 965         if(.not.allocated(paw_setuploc%pseudo_partial_wave)) then
 966           LIBPAW_DATATYPE_ALLOCATE(paw_setuploc%pseudo_partial_wave,(paw_setuploc%valence_states%nval))
 967         end if
 968         if(.not.allocated(paw_setuploc%projector_function)) then
 969           LIBPAW_DATATYPE_ALLOCATE(paw_setuploc%projector_function,(paw_setuploc%valence_states%nval))
 970         end if
 971 
 972       case ("paw_setup")
 973         if(igrid>10) then
 974           msg="igrid>10"
 975           MSG_ERROR(msg)
 976         end if
 977         LIBPAW_DATATYPE_ALLOCATE(paw_setuploc%radial_grid,(igrid))
 978         paw_setuploc%radial_grid(igrid)%tread=.true.
 979         paw_setuploc%ngrid=igrid
 980         do ii=1,igrid
 981           paw_setuploc%radial_grid(ii)=grids(ii)
 982         end do
 983         LIBPAW_DATATYPE_DEALLOCATE(grids)
 984         do ii=1,igrid
 985           if(trim(paw_setuploc%shape_function%grid)==trim(paw_setuploc%radial_grid(ii)%id)) then
 986             mesh_size=paw_setuploc%radial_grid(ii)%iend-paw_setuploc%radial_grid(ii)%istart+1
 987           end if
 988         end do
 989         if(ishpf>10) then
 990           msg="ishpf>7"
 991           MSG_ERROR(msg)
 992         end if
 993         LIBPAW_ALLOCATE(paw_setuploc%shape_function%data,(mesh_size,ishpf))
 994         do ii=1,ishpf
 995           paw_setuploc%shape_function%data(:,ii)=shpf(ii)%data(:)
 996           LIBPAW_DEALLOCATE(shpf(ii)%data)
 997         end do
 998         LIBPAW_DATATYPE_DEALLOCATE(shpf)
 999 
1000       case ("shape_function")
1001         in_data=.false.
1002 
1003       case ("pseudo_partial_wave")
1004         in_data=.false.
1005 
1006       case ("ae_partial_wave")
1007         in_data=.false.
1008 
1009       case ("projector_function")
1010         in_data=.false.
1011 
1012       case ("ae_core_density")
1013         in_data=.false.
1014 
1015       case ("pseudo_core_density")
1016         in_data=.false.
1017 
1018       case ("pseudo_valence_density")
1019         in_data=.false.
1020 
1021       case ("zero_potential")
1022         in_data=.false.
1023 
1024       case ("LDA_minus_half_potential")
1025         in_data=.false.
1026 
1027       case ("ae_core_kinetic_energy_density")
1028         in_data=.false.
1029 
1030       case ("pseudo_core_kinetic_energy_density")
1031         in_data=.false.
1032 
1033       case ("kresse_joubert_local_ionic_potential")
1034         in_data=.false.
1035 
1036       case ("blochl_local_ionic_potential")
1037         in_data=.false.
1038 
1039       case ("kinetic_energy_differences")
1040         in_data=.false.
1041 
1042 end select
1043 
1044 end subroutine paw_end_element1

m_pawxmlps/paw_rdfromline [ Functions ]

[ Top ] [ m_pawxmlps ] [ Functions ]

NAME

 paw_rdfromline

FUNCTION

 Read the value of a keyword from a XML line

INPUTS

  keyword= keyword which value has to be read
  line= string from which the data are read (line from a XML)

OUTPUT

  ierr= error code
  output= (string) value of the keyword

PARENTS

      m_pawxmlps

CHILDREN

      paw_rdfromline

SOURCE

1541  subroutine paw_rdfromline(keyword,line,output,ierr)
1542 
1543 
1544 !This section has been created automatically by the script Abilint (TD).
1545 !Do not modify the following lines by hand.
1546 #undef ABI_FUNC
1547 #define ABI_FUNC 'paw_rdfromline'
1548 !End of the abilint section
1549 
1550  implicit none
1551 
1552 !Arguments ---------------------------------------------
1553   character(len=*), intent(in) :: keyword,line
1554   character(len=*), intent(out) :: output
1555   integer, intent(out) :: ierr
1556 !Local variables ---------------------------------------
1557   character(len=len(line)) :: temp
1558   integer :: pos,pos2
1559 
1560 ! *********************************************************************
1561 
1562  ierr=1;output=""
1563  pos=index(line,trim(keyword))
1564  if (pos>0) then
1565    temp=line(pos+len_trim(keyword):len_trim(line))
1566    pos=index(temp,char(34))
1567    if (pos>0) then
1568      pos2=index(temp(pos+1:len_trim(temp)),char(34))
1569      if (pos2>0) then
1570        output=temp(pos+1:pos+pos2-1)
1571      end if
1572    end if
1573  end if
1574 
1575  end subroutine paw_rdfromline

m_pawxmlps/paw_setup_copy [ Functions ]

[ Top ] [ m_pawxmlps ] [ Functions ]

NAME

 paw_setup_copy

FUNCTION

  Copy a paw_setup datastructure into another

INPUTS

  paw_setupin<paw_setup_type>=input paw_setup datastructure

OUTPUT

  paw_setupout<paw_setup_type>=output paw_setup datastructure

PARENTS

      inpspheads

CHILDREN

      paw_rdfromline

SOURCE

1296 subroutine paw_setup_copy(paw_setupin,paw_setupout)
1297 
1298 
1299 !This section has been created automatically by the script Abilint (TD).
1300 !Do not modify the following lines by hand.
1301 #undef ABI_FUNC
1302 #define ABI_FUNC 'paw_setup_copy'
1303 !End of the abilint section
1304 
1305  implicit none
1306 
1307 !Arguments ------------------------------------
1308 !scalars
1309  type(paw_setup_t),intent(in) :: paw_setupin
1310  type(paw_setup_t),intent(out) :: paw_setupout
1311 
1312 !Local variables-------------------------------
1313 !scalars
1314  integer :: ii,sz1,sz2
1315 
1316 ! *********************************************************************
1317 
1318 !scalars
1319  paw_setupout%version=paw_setupin%version
1320  paw_setupout%tread=paw_setupin%tread
1321  paw_setupout%ngrid=paw_setupin%ngrid
1322  paw_setupout%idgrid=paw_setupin%idgrid
1323  paw_setupout%rpaw=paw_setupin%rpaw
1324  paw_setupout%ex_cc=paw_setupin%ex_cc
1325  paw_setupout%atom%tread=paw_setupin%atom%tread
1326  paw_setupout%atom%symbol=paw_setupin%atom%symbol
1327  paw_setupout%atom%znucl=paw_setupin%atom%znucl
1328  paw_setupout%atom%zion=paw_setupin%atom%zion
1329  paw_setupout%atom%zval=paw_setupin%atom%zval
1330  paw_setupout%xc_functional%tread=paw_setupin%xc_functional%tread
1331  paw_setupout%xc_functional%functionaltype=paw_setupin%xc_functional%functionaltype
1332  paw_setupout%xc_functional%name=paw_setupin%xc_functional%name
1333  paw_setupout%generator%tread=paw_setupin%generator%tread
1334  paw_setupout%generator%gen=paw_setupin%generator%gen
1335  paw_setupout%generator%name=paw_setupin%generator%name
1336  paw_setupout%valence_states%tread=paw_setupin%valence_states%tread
1337  paw_setupout%valence_states%nval=paw_setupin%valence_states%nval
1338  paw_setupout%shape_function%tread=paw_setupin%shape_function%tread
1339  paw_setupout%shape_function%gtype=paw_setupin%shape_function%gtype
1340  paw_setupout%shape_function%grid=paw_setupin%shape_function%grid
1341  paw_setupout%shape_function%rc=paw_setupin%shape_function%rc
1342  paw_setupout%shape_function%lamb=paw_setupin%shape_function%lamb
1343  paw_setupout%ae_core_density%tread=paw_setupin%ae_core_density%tread
1344  paw_setupout%ae_core_density%grid=paw_setupin%ae_core_density%grid
1345  paw_setupout%ae_core_density%state=paw_setupin%ae_core_density%state
1346  paw_setupout%pseudo_core_density%tread=paw_setupin%pseudo_core_density%tread
1347  paw_setupout%pseudo_core_density%grid=paw_setupin%pseudo_core_density%grid
1348  paw_setupout%pseudo_core_density%state=paw_setupin%pseudo_core_density%state
1349  paw_setupout%pseudo_valence_density%tread=paw_setupin%pseudo_valence_density%tread
1350  paw_setupout%pseudo_valence_density%grid=paw_setupin%pseudo_valence_density%grid
1351  paw_setupout%pseudo_valence_density%state=paw_setupin%pseudo_valence_density%state
1352  paw_setupout%zero_potential%tread=paw_setupin%zero_potential%tread
1353  paw_setupout%zero_potential%grid=paw_setupin%zero_potential%grid
1354  paw_setupout%zero_potential%state=paw_setupin%zero_potential%state
1355  paw_setupout%LDA_minus_half_potential%tread=paw_setupin%LDA_minus_half_potential%tread
1356  paw_setupout%LDA_minus_half_potential%grid=paw_setupin%LDA_minus_half_potential%grid
1357  paw_setupout%LDA_minus_half_potential%state=paw_setupin%LDA_minus_half_potential%state
1358  paw_setupout%ae_core_kinetic_energy_density%tread=&
1359 &     paw_setupin%ae_core_kinetic_energy_density%tread
1360  paw_setupout%ae_core_kinetic_energy_density%grid=&
1361 &     paw_setupin%ae_core_kinetic_energy_density%grid
1362  paw_setupout%ae_core_kinetic_energy_density%state=&
1363 &     paw_setupin%ae_core_kinetic_energy_density%state
1364  paw_setupout%pseudo_core_kinetic_energy_density%tread=&
1365 &     paw_setupin%pseudo_core_kinetic_energy_density%tread
1366  paw_setupout%pseudo_core_kinetic_energy_density%grid=&
1367 &     paw_setupin%pseudo_core_kinetic_energy_density%grid
1368  paw_setupout%pseudo_core_kinetic_energy_density%state=&
1369 &     paw_setupin%pseudo_core_kinetic_energy_density%state
1370  paw_setupout%kresse_joubert_local_ionic_potential%tread=&
1371 &    paw_setupin%kresse_joubert_local_ionic_potential%tread
1372  paw_setupout%kresse_joubert_local_ionic_potential%grid=&
1373 &    paw_setupin%kresse_joubert_local_ionic_potential%grid
1374  paw_setupout%kresse_joubert_local_ionic_potential%state=&
1375 &    paw_setupin%kresse_joubert_local_ionic_potential%state
1376  paw_setupout%blochl_local_ionic_potential%tread=&
1377 &    paw_setupin%blochl_local_ionic_potential%tread
1378  paw_setupout%blochl_local_ionic_potential%grid=&
1379 &    paw_setupin%blochl_local_ionic_potential%grid
1380  paw_setupout%blochl_local_ionic_potential%state=&
1381 &    paw_setupin%blochl_local_ionic_potential%state
1382  paw_setupout%kinetic_energy_differences%tread=paw_setupin%kinetic_energy_differences%tread
1383  paw_setupout%kinetic_energy_differences%grid=paw_setupin%kinetic_energy_differences%grid
1384  paw_setupout%kinetic_energy_differences%state=paw_setupin%kinetic_energy_differences%state
1385  paw_setupout%exact_exchange_matrix%tread=paw_setupin%exact_exchange_matrix%tread
1386 ! allocatable arrays
1387  if (allocated(paw_setupin%shape_function%data)) then
1388    sz1=size(paw_setupin%shape_function%data,1)
1389    sz2=size(paw_setupin%shape_function%data,2)
1390    LIBPAW_ALLOCATE(paw_setupout%shape_function%data,(sz1,sz2))
1391    paw_setupout%shape_function%data=paw_setupin%shape_function%data
1392  end if
1393  if (allocated(paw_setupin%ae_core_density%data)) then
1394    sz1=size(paw_setupin%ae_core_density%data,1)
1395    LIBPAW_ALLOCATE(paw_setupout%ae_core_density%data,(sz1))
1396    paw_setupout%ae_core_density%data=paw_setupin%ae_core_density%data
1397  end if
1398  if (allocated(paw_setupin%pseudo_core_density%data)) then
1399    sz1=size(paw_setupin%pseudo_core_density%data,1)
1400    LIBPAW_ALLOCATE(paw_setupout%pseudo_core_density%data,(sz1))
1401    paw_setupout%pseudo_core_density%data=paw_setupin%pseudo_core_density%data
1402  end if
1403  if (allocated(paw_setupin%pseudo_valence_density%data)) then
1404    sz1=size(paw_setupin%pseudo_valence_density%data,1)
1405    LIBPAW_ALLOCATE(paw_setupout%pseudo_valence_density%data,(sz1))
1406    paw_setupout%pseudo_valence_density%data=paw_setupin%pseudo_valence_density%data
1407  end if
1408  if (allocated(paw_setupin%zero_potential%data)) then
1409    sz1=size(paw_setupin%zero_potential%data,1)
1410    LIBPAW_ALLOCATE(paw_setupout%zero_potential%data,(sz1))
1411    paw_setupout%zero_potential%data=paw_setupin%zero_potential%data
1412  end if
1413  if (allocated(paw_setupin%LDA_minus_half_potential%data)) then
1414    sz1=size(paw_setupin%LDA_minus_half_potential%data,1)
1415    LIBPAW_ALLOCATE(paw_setupout%LDA_minus_half_potential%data,(sz1))
1416    paw_setupout%LDA_minus_half_potential%data=paw_setupin%LDA_minus_half_potential%data
1417  end if
1418  if (allocated(paw_setupin%ae_core_kinetic_energy_density%data)) then
1419    sz1=size(paw_setupin%ae_core_kinetic_energy_density%data,1)
1420    LIBPAW_ALLOCATE(paw_setupout%ae_core_kinetic_energy_density%data,(sz1))
1421    paw_setupout%ae_core_kinetic_energy_density%data=paw_setupin%ae_core_kinetic_energy_density%data
1422  end if
1423  if (allocated(paw_setupin%pseudo_core_kinetic_energy_density%data)) then
1424    sz1=size(paw_setupin%pseudo_core_kinetic_energy_density%data,1)
1425    LIBPAW_ALLOCATE(paw_setupout%pseudo_core_kinetic_energy_density%data,(sz1))
1426    paw_setupout%pseudo_core_kinetic_energy_density%data=paw_setupin%pseudo_core_kinetic_energy_density%data
1427  end if
1428  if (allocated(paw_setupin%kresse_joubert_local_ionic_potential%data)) then
1429    sz1=size(paw_setupin%kresse_joubert_local_ionic_potential%data,1)
1430    LIBPAW_ALLOCATE(paw_setupout%kresse_joubert_local_ionic_potential%data,(sz1))
1431    paw_setupout%kresse_joubert_local_ionic_potential%data=paw_setupin%kresse_joubert_local_ionic_potential%data
1432  end if
1433  if (allocated(paw_setupin%blochl_local_ionic_potential%data)) then
1434    sz1=size(paw_setupin%blochl_local_ionic_potential%data,1)
1435    LIBPAW_ALLOCATE(paw_setupout%blochl_local_ionic_potential%data,(sz1))
1436    paw_setupout%blochl_local_ionic_potential%data=paw_setupin%blochl_local_ionic_potential%data
1437  end if
1438  if (allocated(paw_setupin%exact_exchange_matrix%data)) then
1439    sz1=size(paw_setupin%exact_exchange_matrix%data,1)
1440    LIBPAW_ALLOCATE(paw_setupout%exact_exchange_matrix%data,(sz1))
1441    paw_setupout%exact_exchange_matrix%data=paw_setupin%exact_exchange_matrix%data
1442  end if
1443  if (allocated(paw_setupin%kinetic_energy_differences%data)) then
1444    sz1=size(paw_setupin%kinetic_energy_differences%data,1)
1445    LIBPAW_ALLOCATE(paw_setupout%kinetic_energy_differences%data,(sz1))
1446    paw_setupout%kinetic_energy_differences%data=paw_setupin%kinetic_energy_differences%data
1447  end if
1448  if(allocated( paw_setupin%radial_grid)) then
1449    sz1=size(paw_setupin%radial_grid,1)
1450    LIBPAW_DATATYPE_ALLOCATE(paw_setupout%radial_grid,(sz1))
1451    paw_setupout%radial_grid=paw_setupin%radial_grid
1452  end if
1453  if(allocated(paw_setupin%valence_states%state)) then
1454    sz1=size(paw_setupin%valence_states%state,1)
1455    LIBPAW_DATATYPE_ALLOCATE(paw_setupout%valence_states%state,(sz1))
1456    paw_setupout%valence_states%state=paw_setupin%valence_states%state
1457  end if
1458 
1459  if (allocated( paw_setupin%ae_partial_wave)) then
1460    sz1=size(paw_setupin%ae_partial_wave,1)
1461    LIBPAW_DATATYPE_ALLOCATE(paw_setupout%ae_partial_wave,(sz1))
1462    do ii=1,paw_setupin%valence_states%nval
1463      paw_setupout%ae_partial_wave(ii)%tread=paw_setupin%ae_partial_wave(ii)%tread
1464      paw_setupout%ae_partial_wave(ii)%grid=paw_setupin%ae_partial_wave(ii)%grid
1465      paw_setupout%ae_partial_wave(ii)%state=paw_setupin%ae_partial_wave(ii)%state
1466      if(allocated( paw_setupin%ae_partial_wave(ii)%data)) then
1467        sz1=size(paw_setupin%ae_partial_wave(ii)%data,1)
1468        LIBPAW_ALLOCATE(paw_setupout%ae_partial_wave(ii)%data,(sz1))
1469        paw_setupout%ae_partial_wave(ii)%data=paw_setupin%ae_partial_wave(ii)%data
1470      end if
1471    end do
1472  end if 
1473  if (allocated( paw_setupin%pseudo_partial_wave)) then
1474    sz1=size(paw_setupin%pseudo_partial_wave,1)
1475    LIBPAW_DATATYPE_ALLOCATE(paw_setupout%pseudo_partial_wave,(sz1))
1476    do ii=1,paw_setupin%valence_states%nval
1477      paw_setupout%pseudo_partial_wave(ii)%tread=paw_setupin%pseudo_partial_wave(ii)%tread
1478      paw_setupout%pseudo_partial_wave(ii)%grid=paw_setupin%pseudo_partial_wave(ii)%grid
1479      paw_setupout%pseudo_partial_wave(ii)%state=paw_setupin%pseudo_partial_wave(ii)%state
1480      if(allocated( paw_setupin%pseudo_partial_wave(ii)%data)) then
1481        sz1=size(paw_setupin%pseudo_partial_wave(ii)%data,1)
1482        LIBPAW_ALLOCATE(paw_setupout%pseudo_partial_wave(ii)%data,(sz1))
1483        paw_setupout%pseudo_partial_wave(ii)%data=paw_setupin%pseudo_partial_wave(ii)%data
1484      end if
1485    end do
1486  end if 
1487   if (allocated( paw_setupin%projector_function)) then
1488    sz1=size(paw_setupin%projector_function,1)
1489    LIBPAW_DATATYPE_ALLOCATE(paw_setupout%projector_function,(sz1))
1490    do ii=1,paw_setupin%valence_states%nval
1491      paw_setupout%projector_function(ii)%tread=paw_setupin%projector_function(ii)%tread
1492      paw_setupout%projector_function(ii)%grid=paw_setupin%projector_function(ii)%grid
1493      paw_setupout%projector_function(ii)%state=paw_setupin%projector_function(ii)%state
1494      if(allocated( paw_setupin%projector_function(ii)%data)) then
1495        sz1=size(paw_setupin%projector_function(ii)%data,1)
1496        LIBPAW_ALLOCATE(paw_setupout%projector_function(ii)%data,(sz1))
1497        paw_setupout%projector_function(ii)%data=paw_setupin%projector_function(ii)%data
1498      end if
1499    end do
1500  end if 
1501   if (allocated( paw_setupin%projector_fit)) then
1502    sz1=size(paw_setupin%projector_fit,1)
1503    LIBPAW_DATATYPE_ALLOCATE(paw_setupout%projector_fit,(sz1))
1504    do ii=1,paw_setupin%valence_states%nval
1505      paw_setupout%projector_fit(ii)%tread=paw_setupin%projector_fit(ii)%tread
1506      paw_setupout%projector_fit(ii)%ngauss=paw_setupin%projector_fit(ii)%ngauss
1507      paw_setupout%projector_fit(ii)%state=paw_setupin%projector_fit(ii)%state
1508      paw_setupout%projector_fit(ii)%factors=paw_setupin%projector_fit(ii)%factors
1509      paw_setupout%projector_fit(ii)%expos=paw_setupin%projector_fit(ii)%expos
1510    end do
1511  end if 
1512 
1513 end subroutine paw_setup_copy

m_pawxmlps/paw_setup_free [ Functions ]

[ Top ] [ m_pawxmlps ] [ Functions ]

NAME

 paw_setup_free

FUNCTION

  Destroy a paw_setup datastructure

SIDE EFFECTS

  paw_setup<paw_setup_type>=Datatype gathering information on XML paw setup.

PARENTS

      abinit,inpspheads

CHILDREN

      paw_rdfromline

SOURCE

1161 subroutine paw_setup_free(paw_setupin)
1162 
1163 
1164 !This section has been created automatically by the script Abilint (TD).
1165 !Do not modify the following lines by hand.
1166 #undef ABI_FUNC
1167 #define ABI_FUNC 'paw_setup_free'
1168 !End of the abilint section
1169 
1170  implicit none
1171 
1172 !Arguments ------------------------------------
1173 !scalars
1174  type(paw_setup_t),intent(inout) :: paw_setupin
1175 
1176 !Local variables-------------------------------
1177  integer :: ii
1178 
1179 ! *********************************************************************
1180  
1181  paw_setupin%tread=.false.
1182  paw_setupin%atom%tread=.false.
1183  paw_setupin%xc_functional%tread=.false.
1184  paw_setupin%generator%tread=.false.
1185  paw_setupin%valence_states%tread=.false.
1186  paw_setupin%shape_function%tread=.false.
1187  paw_setupin%ae_core_density%tread=.false.
1188  paw_setupin%pseudo_core_density%tread=.false.
1189  paw_setupin%pseudo_valence_density%tread=.false.
1190  paw_setupin%zero_potential%tread=.false.
1191  paw_setupin%LDA_minus_half_potential%tread=.false.
1192  paw_setupin%ae_core_kinetic_energy_density%tread=.false.
1193  paw_setupin%pseudo_core_kinetic_energy_density%tread=.false.
1194  paw_setupin%kresse_joubert_local_ionic_potential%tread=.false.
1195  paw_setupin%blochl_local_ionic_potential%tread=.false.
1196  paw_setupin%kinetic_energy_differences%tread=.false.
1197  paw_setupin%exact_exchange_matrix%tread=.false.
1198 
1199  if(allocated( paw_setupin%shape_function%data)) then
1200    LIBPAW_DEALLOCATE(paw_setupin%shape_function%data)
1201  end if
1202  if(allocated( paw_setupin%ae_core_density%data)) then
1203    LIBPAW_DEALLOCATE(paw_setupin%ae_core_density%data)
1204  end if
1205  if(allocated( paw_setupin%pseudo_core_density%data)) then
1206    LIBPAW_DEALLOCATE(paw_setupin%pseudo_core_density%data)
1207  end if
1208  if(allocated( paw_setupin%pseudo_valence_density%data)) then
1209    LIBPAW_DEALLOCATE(paw_setupin%pseudo_valence_density%data)
1210  end if
1211  if(allocated( paw_setupin%zero_potential%data)) then
1212    LIBPAW_DEALLOCATE(paw_setupin%zero_potential%data)
1213  end if
1214  if(allocated( paw_setupin%LDA_minus_half_potential%data)) then
1215    LIBPAW_DEALLOCATE(paw_setupin%LDA_minus_half_potential%data)
1216  end if
1217  if(allocated( paw_setupin%ae_core_kinetic_energy_density%data)) then
1218    LIBPAW_DEALLOCATE(paw_setupin%ae_core_kinetic_energy_density%data)
1219  end if
1220  if(allocated( paw_setupin%pseudo_core_kinetic_energy_density%data)) then
1221    LIBPAW_DEALLOCATE(paw_setupin%pseudo_core_kinetic_energy_density%data)
1222  end if
1223  if(allocated( paw_setupin%kresse_joubert_local_ionic_potential%data)) then
1224    LIBPAW_DEALLOCATE(paw_setupin%kresse_joubert_local_ionic_potential%data)
1225  end if
1226  if(allocated( paw_setupin%blochl_local_ionic_potential%data)) then
1227    LIBPAW_DEALLOCATE(paw_setupin%blochl_local_ionic_potential%data)
1228  end if
1229  if(allocated( paw_setupin%kinetic_energy_differences%data)) then
1230    LIBPAW_DEALLOCATE(paw_setupin%kinetic_energy_differences%data)
1231  end if
1232  if(allocated( paw_setupin%exact_exchange_matrix%data)) then
1233    LIBPAW_DEALLOCATE(paw_setupin%exact_exchange_matrix%data)
1234  end if
1235  if (allocated( paw_setupin%ae_partial_wave)) then
1236    do ii=1,paw_setupin%valence_states%nval
1237      if(allocated( paw_setupin%ae_partial_wave(ii)%data)) then
1238        LIBPAW_DEALLOCATE(paw_setupin%ae_partial_wave(ii)%data)
1239      end if
1240    end do
1241    LIBPAW_DATATYPE_DEALLOCATE(paw_setupin%ae_partial_wave)
1242  end if
1243  if (allocated( paw_setupin%pseudo_partial_wave)) then
1244    do ii=1,paw_setupin%valence_states%nval
1245      if(allocated( paw_setupin%pseudo_partial_wave(ii)%data)) then
1246        LIBPAW_DEALLOCATE(paw_setupin%pseudo_partial_wave(ii)%data)
1247      end if
1248    end do
1249    LIBPAW_DATATYPE_DEALLOCATE(paw_setupin%pseudo_partial_wave)
1250  end if
1251  if (allocated( paw_setupin%projector_function)) then
1252    do ii=1,paw_setupin%valence_states%nval
1253      if(allocated( paw_setupin%projector_function(ii)%data)) then
1254        LIBPAW_DEALLOCATE(paw_setupin%projector_function(ii)%data)
1255      end if
1256    end do
1257    LIBPAW_DATATYPE_DEALLOCATE(paw_setupin%projector_function)
1258  end if
1259  if (allocated( paw_setupin%projector_fit)) then
1260    LIBPAW_DATATYPE_DEALLOCATE(paw_setupin%projector_fit)
1261  end if
1262  if(allocated(paw_setupin%valence_states%state)) then
1263    LIBPAW_DATATYPE_DEALLOCATE(paw_setupin%valence_states%state)
1264  end if
1265  if(allocated( paw_setupin%radial_grid)) then
1266    LIBPAW_DATATYPE_DEALLOCATE(paw_setupin%radial_grid)
1267  end if
1268 
1269 end subroutine paw_setup_free

m_pawxmlps/paw_setup_t [ Types ]

[ Top ] [ m_pawxmlps ] [ Types ]

NAME

 paw_setup_t

FUNCTION

 PAW setup type (contain all the data for a PAW setup)

SOURCE

253 type, public :: paw_setup_t
254   character(len=3)             :: version
255   logical                      :: tread=.false.
256   integer                      :: ngrid
257   real(dpxml)                  :: rpaw
258   real(dpxml)                  :: ex_cc
259   character(len=4)             :: idgrid
260   type(atom_t)                 :: atom
261   type(xc_functional_t)        :: xc_functional
262   type(generator_t)            :: generator
263   type(valence_states_t)       :: valence_states
264   type(radial_grid_t), allocatable :: radial_grid(:)
265   type(shape_function_t)       :: shape_function
266   type(radialfunc_t)           :: ae_core_density
267   type(radialfunc_t)           :: pseudo_core_density
268   type(radialfunc_t)           :: pseudo_valence_density
269   type(radialfunc_t)           :: zero_potential
270   type(radialfunc_t)           :: LDA_minus_half_potential
271   type(radialfunc_t)           :: ae_core_kinetic_energy_density
272   type(radialfunc_t)           :: pseudo_core_kinetic_energy_density
273   type(radialfunc_t),allocatable :: ae_partial_wave(:)
274   type(radialfunc_t),allocatable :: pseudo_partial_wave(:)
275   type(radialfunc_t),allocatable :: projector_function(:)
276   type(gaussian_expansion_t),allocatable :: projector_fit(:)
277   type(radialfunc_t)           :: kresse_joubert_local_ionic_potential
278   type(radialfunc_t)           :: blochl_local_ionic_potential
279   type(radialfunc_t)           :: kinetic_energy_differences
280   type(radialfunc_t)           :: exact_exchange_matrix
281 end type paw_setup_t
282 
283  public :: paw_setup_free  ! Free memory
284  public :: paw_setup_copy     ! Copy object

m_pawxmlps/pawdata_chunk [ Functions ]

[ Top ] [ m_pawxmlps ] [ Functions ]

NAME

 pawdata_chunk

FUNCTION

   Take a string and turn it into useful data structure (reals)

INPUTS

   chunk=raw data for chunk of XML data

OUTPUT

SIDE EFFECTS

   Copied and translated into module data (side effect)

PARENTS

CHILDREN

      paw_rdfromline

SOURCE

1070 subroutine pawdata_chunk(chunk)
1071 
1072 
1073 !This section has been created automatically by the script Abilint (TD).
1074 !Do not modify the following lines by hand.
1075 #undef ABI_FUNC
1076 #define ABI_FUNC 'pawdata_chunk'
1077 !End of the abilint section
1078 
1079 character(len=*),intent(in) :: chunk
1080 
1081 integer :: ii,ntokens,status,last_pos
1082 logical :: in_token
1083 character(len=len(chunk))  :: str
1084 character(len=50)  :: msg
1085 character(len=1)  :: cc
1086 real(dpxml),pointer :: x(:)
1087 
1088 
1089 if (len_trim(chunk) == 0) RETURN     ! skip empty chunk
1090 
1091 if (in_data) then
1092   str = chunk ; x => rp%data
1093 
1094 ! Check the contents of the string and find the number of tokens it contains
1095 ! The standard separator is generalized whitespace (space, tab, CR, or LF)
1096   in_token=.false.;ntokens=0;last_pos=0
1097   do ii=1,len_trim(str)
1098     cc=str(ii:ii)
1099     if (in_token) then
1100       if (cc==char(9).or.cc==char(10).or.cc==char(13).or.cc==char(32)) then
1101         in_token = .false.
1102         if (cc==char(10).or.cc==char(13)) str(ii:ii) = " "
1103       else
1104         last_pos=ii
1105       end if
1106     else
1107       if (cc==char(9).or.cc==char(10).or.cc==char(13).or.cc==char(32)) then
1108         if (cc==char(10).or.cc==char(13)) str(ii:ii) = " "
1109       else
1110         in_token=.true.
1111         last_pos=ii
1112         ntokens=ntokens + 1
1113       end if
1114     end if
1115   end do
1116 
1117   if ((ndata+ntokens)>size(x)) then 
1118     msg="data array full"
1119     MSG_ERROR(msg)
1120   end if
1121 
1122 ! Take the string and turn it into useful reals
1123   read(unit=str(1:last_pos),fmt=*,iostat=status) x(ndata+1:ndata+ntokens)
1124   if (status/=0) then
1125     msg="real conversion error"
1126     MSG_ERROR(msg)
1127   end if
1128   ndata=ndata+ntokens
1129 
1130 end if
1131 
1132 end subroutine pawdata_chunk

m_pawxmlps/radial_func_t [ Types ]

[ Top ] [ m_pawxmlps ] [ Types ]

NAME

 radial_func_t

FUNCTION

 Radial function type for the FoX XML reader

SOURCE

 97 type, public              :: radialfunc_t
 98   logical             :: tread=.false.
 99   character(len=6)    :: grid=' '  !vz_z
100   character(len=6)    :: state=' ' !vz_z
101   real(dpxml),allocatable :: data(:)
102 end type radialfunc_t

m_pawxmlps/radial_grid_t [ Types ]

[ Top ] [ m_pawxmlps ] [ Types ]

NAME

 radial_grid_t

FUNCTION

 Radial grid type for the FoX XML reader

SOURCE

73 type, public :: radial_grid_t
74   logical           :: tread=.false.
75   character(len=20) :: eq
76   character(len=4)  :: id
77   real(dpxml)       :: aa
78   real(dpxml)       :: bb
79   real(dpxml)       :: dd
80   integer           :: nn
81   integer           :: istart
82   integer           :: iend
83 end type radial_grid_t

m_pawxmlps/rdpawpsxml [ Functions ]

[ Top ] [ m_pawxmlps ] [ Functions ]

NAME

 rdpawpsxml

FUNCTION

 Read the PAW pseudopotential XML file generated by AtomPAW

INPUTS

  filename= input file name (atomicdata XML)

OUTPUT

  paw_setup=pseudopotential data structure

PARENTS

      pawpsxml2ab

CHILDREN

      paw_rdfromline

SOURCE

1996  subroutine rdpawpsxml(filename,paw_setup)
1997 
1998 
1999 !This section has been created automatically by the script Abilint (TD).
2000 !Do not modify the following lines by hand.
2001 #undef ABI_FUNC
2002 #define ABI_FUNC 'rdpawpsxml'
2003 !End of the abilint section
2004 
2005  implicit none
2006 
2007 !Arguments ---------------------------------------------
2008  character (len=fnlen),intent(in) :: filename
2009  type(paw_setup_t),intent(inout) :: paw_setup
2010 !Local variables ---------------------------------------
2011  integer :: funit, iaewf,ii,ipswf,iproj,ir,igrid,ival,ierr,ishpf,lmax,mesh_size,igauss,iprojfit
2012  logical :: endfile,found,endgauss
2013  character(len=100) :: msg
2014  character (len=XML_RECL) :: line,readline
2015  character (len=XML_RECL) :: strg
2016  character (len=30) :: strg1
2017  real(dp) :: rc(6)
2018  real(dp), allocatable :: shpf(:,:)
2019  type(state_t), pointer :: valstate (:)
2020  type(radial_grid_t), pointer :: grids (:)
2021 
2022 ! *************************************************************************
2023 
2024 !Open the atomicdata XML file for reading
2025  open(newunit=funit,file=filename,form='formatted',status='old', recl=XML_RECL)
2026 
2027 !Start a reading loop
2028  endfile=.false.
2029  found=.false.
2030  paw_setup%rpaw=-1.d0
2031  rc=-1.d0
2032 
2033  do while ((.not.endfile).and.(.not.found))
2034    read(funit,'(a)',err=10,end=10) readline
2035    line=adjustl(readline);goto 20
2036    10 line="";endfile=.true.
2037    20 continue
2038 
2039 !  --Read VERSION
2040    if ((line(1:10)=='<paw_setup').or.(line(1:12)=='<paw_dataset')) then
2041      paw_setup%tread=.true.
2042      igrid=0;ishpf=0
2043      LIBPAW_DATATYPE_ALLOCATE(grids,(10))
2044 
2045      call paw_rdfromline(" version",line,strg,ierr)
2046      paw_setup%version=trim(strg)
2047      cycle
2048    end if
2049 
2050 !  --Read TITLE, ATOMIC CHARGE AND CORE CHARGE
2051    if (line(1:6)=='<atom ') then
2052      paw_setup%atom%tread=.true.
2053      call paw_rdfromline(" symbol",line,strg,ierr)
2054      paw_setup%atom%symbol=trim(strg)
2055      call paw_rdfromline(" Z",line,strg,ierr)
2056      if (len(trim(strg))<=30) then
2057        strg1=trim(strg)
2058        read(unit=strg1,fmt=*) paw_setup%atom%znucl
2059      else
2060        read(unit=strg,fmt=*) paw_setup%atom%znucl
2061      end if
2062      call paw_rdfromline(" core",line,strg,ierr)
2063      if (len(trim(strg))<=30) then
2064        strg1=trim(strg)
2065        read(unit=strg1,fmt=*) paw_setup%atom%zion
2066      else
2067        read(unit=strg,fmt=*) paw_setup%atom%zion
2068      end if
2069      call paw_rdfromline(" valence",line,strg,ierr)
2070      if (len(trim(strg))<=30) then
2071        strg1=trim(strg)
2072        read(unit=strg1,fmt=*) paw_setup%atom%zval
2073      else
2074        read(unit=strg,fmt=*) paw_setup%atom%zval
2075      end if
2076      cycle
2077    end if
2078 
2079 !  --Read EXCHANGE-CORRELATION TYPE
2080    if (line(1:14)=='<xc_functional') then
2081      paw_setup%xc_functional%tread=.true.
2082      call paw_rdfromline(" type",line,strg,ierr)
2083      paw_setup%xc_functional%functionaltype = trim(strg)
2084      call paw_rdfromline(" name",line,strg,ierr)
2085      paw_setup%xc_functional%name= trim(strg)
2086      cycle
2087    end if
2088 
2089 !  --Read GENERATOR
2090    if (line(1:10)=='<generator') then
2091      paw_setup%generator%tread=.true.
2092      call paw_rdfromline(" type",line,strg,ierr)
2093      paw_setup%generator%gen  = trim(strg)
2094      call paw_rdfromline(" name",line,strg,ierr)
2095      paw_setup%generator%name= trim(strg)
2096      cycle
2097    end if
2098 
2099 !  --Read PAW RADIUS
2100    if (line(1:11)=='<PAW_radius') then
2101      call paw_rdfromline(" rpaw",line,strg,ierr)
2102      if (len(trim(strg))<=30) then
2103        strg1=trim(strg)
2104        read(unit=strg1,fmt=*) paw_setup%rpaw
2105      else
2106        read(unit=strg,fmt=*) paw_setup%rpaw
2107      end if
2108      cycle
2109    end if
2110    if (line(1:11)=='<paw_radius') then
2111      call paw_rdfromline(" rc",line,strg,ierr)
2112      if (len(trim(strg))<=30) then
2113        strg1=trim(strg)
2114        read(unit=strg1,fmt=*) paw_setup%rpaw
2115      else
2116        read(unit=strg,fmt=*) paw_setup%rpaw
2117      end if
2118      cycle
2119    end if
2120 
2121 !  --Read BASIS SIZE, ORBITALS, RC AND OCCUPATIONS/STATE IDs
2122    if (line(1:16)=='<valence_states>') then
2123      paw_setup%valence_states%tread=.true.
2124      LIBPAW_DATATYPE_ALLOCATE(valstate,(50))
2125      ival=0
2126      lmax=0
2127      do while (line(1:17)/='</valence_states>')
2128        read(funit,'(a)') readline;line=adjustl(readline)
2129        if (line(1:6)=='<state') then
2130          ival=ival+1
2131          if (ival>50) then
2132            close(funit)
2133            msg="Error in rdpawps1xml: basis size too large (>50)!"
2134            MSG_ERROR(msg)
2135          end if
2136          call paw_rdfromline(" n",line,strg,ierr)
2137          if (strg == "" ) then 
2138            valstate(ival)%nn=-1    
2139          else
2140            if (len(trim(strg))<=30) then
2141              strg1=trim(strg)
2142              read(unit=strg1,fmt=*) valstate(ival)%nn
2143            else
2144              read(unit=strg,fmt=*) valstate(ival)%nn
2145            end if
2146          end if
2147          call paw_rdfromline(" l",line,strg,ierr)
2148          if (len(trim(strg))<=30) then
2149            strg1=trim(strg)
2150            read(unit=strg1,fmt=*) valstate(ival)%ll
2151          else
2152            read(unit=strg,fmt=*) valstate(ival)%ll
2153          end if
2154          if(valstate(ival)%ll>lmax) lmax=valstate(ival)%ll
2155          call paw_rdfromline(" f",line,strg,ierr)
2156          if (strg == "" ) then 
2157            valstate(ival)%ff=-1.d0
2158          else
2159            if (len(trim(strg))<=30) then
2160              strg1=trim(strg)
2161              read(unit=strg1,fmt=*) valstate(ival)%ff
2162            else
2163              read(unit=strg,fmt=*) valstate(ival)%ff
2164            end if
2165          end if
2166          call paw_rdfromline(" rc",line,strg,ierr)
2167          if (len(trim(strg))<=30) then
2168            strg1=trim(strg)
2169            read(unit=strg1,fmt=*) valstate(ival)%rc
2170          else
2171            read(unit=strg,fmt=*) valstate(ival)%rc
2172          end if
2173          call paw_rdfromline(" e",line,strg,ierr)
2174          if (len(trim(strg))<=30) then
2175            strg1=trim(strg)
2176            read(unit=strg1,fmt=*) valstate(ival)%ee
2177          else
2178            read(unit=strg,fmt=*) valstate(ival)%ee
2179          end if
2180          call paw_rdfromline(" id",line,strg,ierr)
2181          valstate(ival)%id = trim(strg)
2182        end if
2183      end do
2184      cycle
2185    end if
2186 
2187 !  --Read MESH_STEP AND NUMBER OF POINTS
2188    if (line(1:12)=='<radial_grid')then
2189      igrid=igrid+1
2190      call paw_rdfromline(" eq",line,strg,ierr)
2191      grids(igrid)%eq = trim(strg)
2192      call paw_rdfromline(" a",line,strg,ierr)
2193      if (strg == "" ) then
2194        grids(igrid)%aa=0.d0
2195      else
2196        if (len(trim(strg))<=30) then
2197          strg1=trim(strg)
2198          read(unit=strg1,fmt=*) grids(igrid)%aa
2199        else
2200          read(unit=strg,fmt=*) grids(igrid)%aa
2201        end if
2202      end if
2203      call paw_rdfromline(" n",line,strg,ierr)
2204      if (strg == "" ) then
2205        grids(igrid)%nn=0
2206      else
2207        if (len(trim(strg))<=30) then
2208          strg1=trim(strg)
2209          read(unit=strg1,fmt=*) grids(igrid)%nn
2210        else
2211          read(unit=strg,fmt=*) grids(igrid)%nn
2212        end if
2213      end if
2214      call paw_rdfromline(" d",line,strg,ierr)
2215      if (strg == "" ) then
2216        grids(igrid)%dd=0.d0
2217      else
2218        if (len(trim(strg))<=30) then
2219          strg1=trim(strg)
2220          read(unit=strg1,fmt=*) grids(igrid)%dd
2221        else
2222          read(unit=strg,fmt=*) grids(igrid)%dd
2223        end if
2224      end if
2225      call paw_rdfromline(" b",line,strg,ierr)
2226      if (strg == "" ) then
2227        grids(igrid)%bb=0.d0
2228      else
2229        if (len(trim(strg))<=30) then
2230          strg1=trim(strg)
2231          read(unit=strg1,fmt=*) grids(igrid)%bb
2232        else
2233          read(unit=strg,fmt=*) grids(igrid)%bb
2234        end if
2235      end if
2236      call paw_rdfromline("istart",line,strg,ierr)
2237      if (len(trim(strg))<=30) then
2238        strg1=trim(strg)
2239        read(unit=strg1,fmt=*) grids(igrid)%istart
2240      else
2241        read(unit=strg,fmt=*) grids(igrid)%istart
2242      end if
2243      call paw_rdfromline("iend",line,strg,ierr)
2244      if (len(trim(strg))<=30) then
2245        strg1=trim(strg)
2246        read(unit=strg1,fmt=*) grids(igrid)%iend
2247      else
2248        read(unit=strg,fmt=*) grids(igrid)%iend
2249      end if
2250      call paw_rdfromline(" id",line,strg,ierr)
2251      grids(igrid)%id = trim(strg)
2252      if(igrid>10)then
2253        close(funit)
2254        msg="igrid>10"
2255        MSG_ERROR(msg)
2256      end if
2257      cycle
2258    end if
2259 
2260 !  --Read SHAPE TYPE
2261    if (line(1:15)=='<shape_function') then
2262      paw_setup%shape_function%tread=.true.
2263      call paw_rdfromline(" type",line,strg,ierr)
2264      paw_setup%shape_function%gtype = trim(strg)
2265      call paw_rdfromline(" rc",line,strg,ierr)
2266      if (strg /= "" ) then
2267        if (len(trim(strg))<=30) then
2268          strg1=trim(strg)
2269          read(unit=strg1,fmt=*) paw_setup%shape_function%rc
2270        else
2271          read(unit=strg,fmt=*) paw_setup%shape_function%rc
2272        end if
2273      end if
2274      call paw_rdfromline(" lamb",line,strg,ierr)
2275      if (strg == "" ) then
2276        paw_setup%shape_function%lamb=0
2277      else
2278        if (len(trim(strg))<=30) then
2279          strg1=trim(strg)
2280          read(unit=strg1,fmt=*) paw_setup%shape_function%lamb
2281        else
2282          read(unit=strg,fmt=*) paw_setup%shape_function%lamb
2283        end if
2284      end if
2285      found=paw_setup%shape_function%tread
2286      call paw_rdfromline("grid",line,strg,ierr)
2287      paw_setup%shape_function%grid=trim(strg)
2288      if (strg /= "" ) then
2289        paw_setup%shape_function%gtype ="num" 
2290        do ii=1,igrid
2291          if(trim(paw_setup%shape_function%grid)==trim(grids(ii)%id)) then
2292            mesh_size=grids(ii)%iend-grids(ii)%istart+1
2293            exit
2294          end if
2295        end do
2296        if(.not.allocated(shpf)) then
2297          LIBPAW_ALLOCATE(shpf,(mesh_size,7))
2298        end if
2299        ishpf=ishpf+1
2300        read(funit,*) (shpf(ir,ishpf),ir=1,mesh_size)
2301        call paw_rdfromline(" l",line,strg,ierr)
2302        if (strg /= "" ) then
2303          found=.false.
2304          if(paw_setup%valence_states%tread) then
2305            if(ishpf==2*lmax+1) found=.true.
2306          else
2307            write(msg,'(a,a,a)')"the grids and the states must be read before the shapefunction",ch10,&
2308 &           "Action: Modify your XML PAW data file"
2309            MSG_ERROR(msg)
2310          end if
2311        end if
2312      end if
2313      cycle
2314    end if
2315 
2316 !  End of reading loop
2317  end do
2318 
2319  if(igrid==0.or.ival==0) then
2320    write(msg,'(a,a,a)')"the grids and the states must be read before the shapefunction",ch10,&
2321 &   "Action: Modify your XML PAW data file"
2322    MSG_ERROR(msg)
2323  end if
2324  if(ishpf>0)then
2325    LIBPAW_ALLOCATE(paw_setup%shape_function%data,(mesh_size,ishpf))
2326    do ii=1,ishpf
2327      paw_setup%shape_function%data(:,ii)=shpf(:,ii)
2328    end do
2329    LIBPAW_DEALLOCATE(shpf)
2330  end if
2331 
2332  if(ival>0)then
2333    LIBPAW_DATATYPE_ALLOCATE(paw_setup%valence_states%state,(ival))
2334    paw_setup%valence_states%state(ival)%tread=.true.
2335    paw_setup%valence_states%nval=ival
2336    do ii=1,ival
2337      paw_setup%valence_states%state(ii)=valstate(ii)
2338    end do
2339  end if
2340  LIBPAW_DATATYPE_DEALLOCATE(valstate)
2341  if(.not.allocated(paw_setup%ae_partial_wave)) then
2342    LIBPAW_DATATYPE_ALLOCATE(paw_setup%ae_partial_wave,(paw_setup%valence_states%nval))
2343  end if
2344  if(.not.allocated(paw_setup%pseudo_partial_wave)) then
2345    LIBPAW_DATATYPE_ALLOCATE(paw_setup%pseudo_partial_wave,(paw_setup%valence_states%nval))
2346  end if
2347  if(.not.allocated(paw_setup%projector_function)) then
2348    LIBPAW_DATATYPE_ALLOCATE(paw_setup%projector_function,(paw_setup%valence_states%nval))
2349  end if
2350 
2351  LIBPAW_DATATYPE_ALLOCATE(paw_setup%radial_grid,(igrid))
2352  paw_setup%radial_grid(igrid)%tread=.true.
2353  paw_setup%ngrid=igrid
2354  do ii=1,igrid
2355    paw_setup%radial_grid(ii)=grids(ii)
2356  end do
2357  LIBPAW_DATATYPE_DEALLOCATE(grids)
2358 
2359 !Start a reading loop
2360  ipswf=0;iaewf=0;iproj=0;iprojfit=0
2361  endfile=.false.
2362  do while (.not.endfile)
2363    read(funit,'(a)',err=11,end=11) readline
2364    line=adjustl(readline);goto 21
2365    11 line="";endfile=.true.
2366    21 continue
2367 
2368 !  --Read core density CORE_DENSITY
2369    if (line(1:16)=='<ae_core_density') then
2370      paw_setup%ae_core_density%tread=.true.
2371      call paw_rdfromline(" grid",line,strg,ierr)
2372      if (strg == "" ) strg = "unknown"
2373      paw_setup%ae_core_density%grid=trim(strg)
2374      do ii=1,paw_setup%ngrid
2375        if(trim(paw_setup%ae_core_density%grid)==trim(paw_setup%radial_grid(ii)%id)) then
2376          mesh_size=paw_setup%radial_grid(ii)%iend-paw_setup%radial_grid(ii)%istart+1
2377          exit
2378        end if
2379      end do
2380      call paw_rdfromline(" rc",line,strg,ierr)
2381      if (strg /= "" ) then
2382        if (len(trim(strg))<=30) then
2383          strg1=trim(strg)
2384          read(unit=strg1,fmt=*) rc(1)
2385        else
2386          read(unit=strg,fmt=*) rc(1)
2387        end if
2388      end if
2389      LIBPAW_ALLOCATE(paw_setup%ae_core_density%data,(mesh_size))
2390      !MGNAG v7[62]
2391      ! Runtime Error: m_pawxmlps_cpp.f90, line 1657: 
2392      ! Record too long for input bufferProgram terminated by I/O error on unit 9 
2393      ! (File="/home/buildbot/ABINIT_OD/petrus_nag/gmatteo_7.7.1-training/tests/Psps_for_tests/Al.LDA",Formatted,Sequential)
2394      read(funit,*) (paw_setup%ae_core_density%data(ir),ir=1,mesh_size)
2395      cycle
2396    end if
2397 
2398 !  --Read pseudized core density CORETAIL_DENSITY
2399    if (line(1:20)=='<pseudo_core_density') then
2400      paw_setup%pseudo_core_density%tread=.true.
2401      call paw_rdfromline(" grid",line,strg,ierr)
2402      if (strg == "" ) strg = "unknown"
2403      paw_setup%pseudo_core_density%grid=trim(strg)
2404      do ii=1,paw_setup%ngrid
2405        if(trim(paw_setup%pseudo_core_density%grid)==trim(paw_setup%radial_grid(ii)%id)) then
2406          mesh_size=paw_setup%radial_grid(ii)%iend-paw_setup%radial_grid(ii)%istart+1
2407          exit
2408        end if
2409      end do
2410      call paw_rdfromline(" rc",line,strg,ierr)
2411      if (strg /= "" ) then
2412        if (len(trim(strg))<=30) then
2413          strg1=trim(strg)
2414          read(unit=strg1,fmt=*) rc(2)
2415        else
2416          read(unit=strg,fmt=*) rc(2)
2417        end if
2418      end if
2419      LIBPAW_ALLOCATE(paw_setup%pseudo_core_density%data,(mesh_size))
2420      read(funit,*) (paw_setup%pseudo_core_density%data(ir),ir=1,mesh_size)
2421      cycle
2422    end if
2423 
2424 !  --Read pseudized valence density PSEUDO_VALENCE_DENSITY
2425    if (line(1:23)=='<pseudo_valence_density') then
2426      paw_setup%pseudo_valence_density%tread=.true.
2427      call paw_rdfromline(" grid",line,strg,ierr)
2428      if (strg == "" ) strg = "unknown"
2429      paw_setup%pseudo_valence_density%grid=trim(strg)
2430      do ii=1,paw_setup%ngrid
2431        if(trim(paw_setup%pseudo_valence_density%grid)==trim(paw_setup%radial_grid(ii)%id)) then
2432          mesh_size=paw_setup%radial_grid(ii)%iend-paw_setup%radial_grid(ii)%istart+1
2433          exit
2434        end if
2435      end do
2436      call paw_rdfromline(" rc",line,strg,ierr)
2437      if (strg /= "" ) then
2438        if (len(trim(strg))<=30) then
2439          strg1=trim(strg)
2440          read(unit=strg1,fmt=*) rc(3)
2441        else
2442          read(unit=strg,fmt=*) rc(3)
2443        end if
2444      end if
2445      LIBPAW_ALLOCATE(paw_setup%pseudo_valence_density%data,(mesh_size))
2446      read(funit,*) (paw_setup%pseudo_valence_density%data(ir),ir=1,mesh_size)
2447      cycle
2448    end if
2449 
2450 !  --Read Vbare potential VLOCFUN
2451    if (line(1:15)=='<zero_potential') then
2452      paw_setup%zero_potential%tread=.true.
2453      call paw_rdfromline(" grid",line,strg,ierr)
2454      if (strg == "" ) strg = "unknown"
2455      paw_setup%zero_potential%grid=trim(strg)
2456      do ii=1,paw_setup%ngrid
2457        if(trim(paw_setup%zero_potential%grid)==trim(paw_setup%radial_grid(ii)%id)) then
2458          mesh_size=paw_setup%radial_grid(ii)%iend-paw_setup%radial_grid(ii)%istart+1
2459          exit
2460        end if
2461      end do
2462      call paw_rdfromline(" rc",line,strg,ierr)
2463      if (strg /= "" ) then
2464        if (len(trim(strg))<=30) then
2465          strg1=trim(strg)
2466          read(unit=strg1,fmt=*) rc(4)
2467        else
2468          read(unit=strg,fmt=*) rc(4)
2469        end if
2470      end if
2471      LIBPAW_ALLOCATE(paw_setup%zero_potential%data,(mesh_size))
2472      read(funit,*) (paw_setup%zero_potential%data(ir),ir=1,mesh_size)
2473      cycle
2474    end if
2475 !  --Read external potential
2476    if (line(1:25)=='<LDA_minus_half_potential') then
2477      paw_setup%LDA_minus_half_potential%tread=.true.
2478      call paw_rdfromline(" grid",line,strg,ierr)
2479      if (strg == "" ) strg = "unknown"
2480      paw_setup%LDA_minus_half_potential%grid=trim(strg)
2481      do ii=1,paw_setup%ngrid
2482        if(trim(paw_setup%LDA_minus_half_potential%grid)==trim(paw_setup%radial_grid(ii)%id)) then
2483          mesh_size=paw_setup%radial_grid(ii)%iend-paw_setup%radial_grid(ii)%istart+1
2484          exit
2485        end if
2486      end do
2487      call paw_rdfromline(" rc",line,strg,ierr)
2488      if (strg /= "" ) then
2489        if (len(trim(strg))<=30) then
2490          strg1=trim(strg)
2491          read(unit=strg1,fmt=*) rc(4)
2492        else
2493          read(unit=strg,fmt=*) rc(4)
2494        end if
2495      end if
2496      LIBPAW_ALLOCATE(paw_setup%LDA_minus_half_potential%data,(mesh_size))
2497      read(funit,*) (paw_setup%LDA_minus_half_potential%data(ir),ir=1,mesh_size)
2498      cycle
2499    end if
2500 !  --Read Vloc for Abinit potential VLOC_ION
2501    if (line(1:37)=='<kresse_joubert_local_ionic_potential') then
2502      paw_setup%kresse_joubert_local_ionic_potential%tread=.true.
2503      call paw_rdfromline(" grid",line,strg,ierr)
2504      if (strg == "" ) strg = "unknown"
2505      paw_setup%kresse_joubert_local_ionic_potential%grid=trim(strg)
2506      do ii=1,paw_setup%ngrid
2507        if(trim(paw_setup%kresse_joubert_local_ionic_potential%grid)==trim(paw_setup%radial_grid(ii)%id)) then
2508          mesh_size=paw_setup%radial_grid(ii)%iend-paw_setup%radial_grid(ii)%istart+1
2509          exit
2510        end if
2511      end do
2512      call paw_rdfromline(" rc",line,strg,ierr)
2513      if (strg /= "" ) then
2514        if (len(trim(strg))<=30) then
2515          strg1=trim(strg)
2516          read(unit=strg1,fmt=*) rc(5)
2517        else
2518          read(unit=strg,fmt=*) rc(5)
2519        end if
2520      end if
2521      LIBPAW_ALLOCATE(paw_setup%kresse_joubert_local_ionic_potential%data,(mesh_size))
2522      read(funit,*) (paw_setup%kresse_joubert_local_ionic_potential%data(ir),ir=1,mesh_size)
2523      cycle
2524    end if
2525    if (line(1:29)=='<blochl_local_ionic_potential') then
2526      paw_setup%blochl_local_ionic_potential%tread=.true.
2527      call paw_rdfromline(" grid",line,strg,ierr)
2528      if (strg == "" ) strg = "unknown"
2529      paw_setup%blochl_local_ionic_potential%grid=trim(strg)
2530      do ii=1,paw_setup%ngrid
2531        if(trim(paw_setup%blochl_local_ionic_potential%grid)==trim(paw_setup%radial_grid(ii)%id)) then
2532          mesh_size=paw_setup%radial_grid(ii)%iend-paw_setup%radial_grid(ii)%istart+1
2533          exit
2534        end if
2535      end do
2536      call paw_rdfromline(" rc",line,strg,ierr)
2537      if (strg /= "" ) then
2538        if (len(trim(strg))<=30) then
2539          strg1=trim(strg)
2540          read(unit=strg1,fmt=*) rc(6)
2541        else
2542          read(unit=strg,fmt=*) rc(6)
2543        end if
2544      end if
2545      LIBPAW_ALLOCATE(paw_setup%blochl_local_ionic_potential%data,(mesh_size))
2546      read(funit,*) (paw_setup%blochl_local_ionic_potential%data(ir),ir=1,mesh_size)
2547      cycle
2548    end if
2549 
2550 !  --Read WAVE FUNCTIONS PHI
2551    if (line(1:16)=='<ae_partial_wave') then
2552      iaewf=iaewf+1
2553      paw_setup%ae_partial_wave(iaewf)%tread=.true.
2554      call paw_rdfromline(" grid",line,strg,ierr)
2555      if (strg == "" ) strg = "unknown"
2556      paw_setup%ae_partial_wave(iaewf)%grid=trim(strg)
2557      call paw_rdfromline(" state",line,strg,ierr)
2558      paw_setup%ae_partial_wave(iaewf)%state=trim(strg)
2559      do ii=1,paw_setup%ngrid
2560        if(trim(paw_setup%ae_partial_wave(iaewf)%grid)==trim(paw_setup%radial_grid(ii)%id)) then
2561          mesh_size=paw_setup%radial_grid(ii)%iend-paw_setup%radial_grid(ii)%istart+1
2562          exit
2563        end if
2564      end do
2565      LIBPAW_ALLOCATE(paw_setup%ae_partial_wave(iaewf)%data,(mesh_size))
2566      read(funit,*) (paw_setup%ae_partial_wave(iaewf)%data(ir),ir=1,mesh_size)
2567      cycle
2568    end if
2569 
2570 !  --Read PSEUDO WAVE FUNCTIONS TPHI
2571    if (line(1:20)=='<pseudo_partial_wave') then
2572      ipswf=ipswf+1
2573      paw_setup%pseudo_partial_wave(ipswf)%tread=.true.
2574      call paw_rdfromline(" grid",line,strg,ierr)
2575      if (strg == "" ) strg = "unknown"
2576      paw_setup%idgrid = trim(strg)
2577      paw_setup%pseudo_partial_wave(ipswf)%grid=trim(strg)
2578      call paw_rdfromline(" state",line,strg,ierr)
2579      paw_setup%pseudo_partial_wave(ipswf)%state=trim(strg)
2580      do ii=1,paw_setup%ngrid
2581        if(trim(paw_setup%pseudo_partial_wave(ipswf)%grid)==trim(paw_setup%radial_grid(ii)%id)) then
2582          mesh_size=paw_setup%radial_grid(ii)%iend-paw_setup%radial_grid(ii)%istart+1
2583          exit
2584        end if
2585      end do
2586      LIBPAW_ALLOCATE(paw_setup%pseudo_partial_wave(ipswf)%data,(mesh_size))
2587      read(funit,*) (paw_setup%pseudo_partial_wave(ipswf)%data(ir),ir=1,mesh_size)
2588      cycle
2589    end if
2590 
2591 !  --Read PROJECTORS TPROJ
2592    if (line(1:19)=='<projector_function') then
2593      iproj=iproj+1
2594      paw_setup%projector_function(iproj)%tread=.true.
2595      call paw_rdfromline(" grid",line,strg,ierr)
2596      if (strg == "" ) strg = "unknown"
2597      paw_setup%projector_function(iproj)%grid=trim(strg)
2598      call paw_rdfromline(" state",line,strg,ierr)
2599      paw_setup%projector_function(iproj)%state=trim(strg)
2600      do ii=1,paw_setup%ngrid
2601        if(trim(paw_setup%projector_function(iproj)%grid)==trim(paw_setup%radial_grid(ii)%id)) then
2602          mesh_size=paw_setup%radial_grid(ii)%iend-paw_setup%radial_grid(ii)%istart+1
2603          exit
2604        end if
2605      end do
2606      LIBPAW_ALLOCATE(paw_setup%projector_function(iproj)%data,(mesh_size))
2607      read(funit,*) (paw_setup%projector_function(iproj)%data(ir),ir=1,mesh_size)
2608      cycle
2609    end if
2610 
2611 !  --Read PROJECTORS TPROJ as gaussian representations
2612    if (line(1:14)=='<projector_fit') then
2613      if(.not.allocated(paw_setup%projector_fit)) then
2614         LIBPAW_DATATYPE_ALLOCATE(paw_setup%projector_fit,(paw_setup%valence_states%nval))
2615      end if
2616      iprojfit=iprojfit+1
2617      paw_setup%projector_fit(iprojfit)%tread=.true.
2618      call paw_rdfromline(" state",line,strg,ierr)
2619      paw_setup%projector_fit(iprojfit)%state=trim(strg)
2620      igauss = 0
2621      endgauss = .false.
2622      do while(.not. endgauss)
2623         read(funit,'(a)',err=12,end=12) readline
2624         line=adjustl(readline);goto 22
2625 12      line="";endgauss=.true.
2626 22      continue
2627         endgauss = (line(1:15)=='</projector_fit')
2628         if (line(1:9)=='<gaussian') then
2629            igauss = igauss + 1
2630            call paw_rdfromline(" factor",line,strg,ierr)
2631            read(strg(index(strg, '{') + 1:index(strg, ',') - 1), *) &
2632                 & paw_setup%projector_fit(iprojfit)%factors(1, igauss)
2633            read(strg(index(strg, ',') + 1:index(strg, '}') - 1), *) &
2634                 & paw_setup%projector_fit(iprojfit)%factors(2, igauss)
2635            call paw_rdfromline(" exponent",line,strg,ierr)
2636            read(strg(index(strg, '{') + 1:index(strg, ',') - 1), *) &
2637                 & paw_setup%projector_fit(iprojfit)%expos(1, igauss)
2638            read(strg(index(strg, ',') + 1:index(strg, '}') - 1), *) &
2639                 & paw_setup%projector_fit(iprojfit)%expos(2, igauss)
2640         end if
2641      end do
2642      paw_setup%projector_fit(iprojfit)%ngauss = igauss
2643      cycle
2644    end if
2645 
2646 !  --Read Kinetic term KINETIC_ENERGY_MATRIX
2647    if (line(1:28)=='<kinetic_energy_differences>') then
2648      paw_setup%kinetic_energy_differences%tread=.true.
2649      mesh_size=paw_setup%valence_states%nval*paw_setup%valence_states%nval
2650      LIBPAW_ALLOCATE(paw_setup%kinetic_energy_differences%data,(mesh_size))
2651      read(funit,*) (paw_setup%kinetic_energy_differences%data(ir),ir=1,mesh_size)
2652      cycle
2653    end if
2654 
2655 !  --Read Exact exchange term EXACT_EXCHANGE_X_MATRIX
2656    if (line(1:25)=='<exact_exchange_X_matrix>') then
2657      paw_setup%exact_exchange_matrix%tread=.true.
2658      mesh_size=paw_setup%valence_states%nval*paw_setup%valence_states%nval
2659      LIBPAW_ALLOCATE(paw_setup%exact_exchange_matrix%data,(mesh_size))
2660      read(funit,*) (paw_setup%exact_exchange_matrix%data(ir),ir=1,mesh_size)
2661      cycle
2662    end if
2663 
2664 !  --Read Exact exchange core-core energy
2665    if (line(1:25)=='<exact_exchange core-core') then
2666      call paw_rdfromline(" core-core",line,strg,ierr)
2667      if (len(trim(strg))<=30) then
2668        strg1=trim(strg)
2669        read(unit=strg1,fmt=*) paw_setup%ex_cc
2670      else
2671        read(unit=strg,fmt=*) paw_setup%ex_cc
2672      end if
2673      cycle
2674    end if
2675 
2676 
2677 !  --Read the Atompaw input file
2678    ir=0
2679    if ((line(1:13)=='<!-- Program:').and.(ir==1)) then
2680      msg=" "
2681      do while ((msg(1:9)/=' Program:').and.(msg(1:8)/='Program:'))
2682        read(funit,'(a)') msg
2683        write(ab_out,'(a)') trim(msg)
2684      end do   
2685      cycle
2686    end if 
2687 
2688 !  End of reading loop
2689  end do
2690  if(paw_setup%rpaw<0.d0) paw_setup%rpaw=maxval(rc)
2691 !Close the XML atomicdata file
2692  close(funit)
2693 
2694 !Test flags: is anything OK ?
2695  found=paw_setup%atom%tread.and.paw_setup%valence_states%tread.and.&
2696 & paw_setup%xc_functional%tread.and.paw_setup%shape_function%tread
2697 
2698  if (.not.paw_setup%atom%tread) then
2699    msg="ATOM SYMBOL not found !"
2700    MSG_WARNING(msg)
2701  end if
2702  if (.not.paw_setup%valence_states%tread) then
2703    msg="VALENCE STATES not found!"
2704    MSG_WARNING(msg)
2705  end if
2706  if (.not.paw_setup%xc_functional%tread) then
2707    msg="EXCHANGE/CORRELATION not found !"
2708    MSG_WARNING(msg)
2709  end if
2710  if (.not.paw_setup%shape_function%tread) then
2711    msg="SHAPE FUNCTION TYPE not found !"
2712    MSG_WARNING(msg)
2713  end if
2714 
2715  if (.not.found) then
2716    msg="Aborting now"
2717    MSG_ERROR(msg)
2718  end if
2719  
2720  end subroutine rdpawpsxml

m_pawxmlps/rdpawpsxml_core [ Functions ]

[ Top ] [ m_pawxmlps ] [ Functions ]

NAME

 rdpawpsxml_core

FUNCTION

 Read the core wavefunctions in the XML file generated by AtomPAW

INPUTS

  filename= input file name (atomicdata XML)
  funit= input unit number

OUTPUT

  paw_setup=pseudopotential data structure

PARENTS

      m_pawpsp

CHILDREN

      paw_rdfromline

SOURCE

2746  subroutine rdpawpsxml_core(energy_cor,filename,lcor,ncor,nphicor,pawrad,phi_cor)
2747 
2748 
2749 !This section has been created automatically by the script Abilint (TD).
2750 !Do not modify the following lines by hand.
2751 #undef ABI_FUNC
2752 #define ABI_FUNC 'rdpawpsxml_core'
2753 !End of the abilint section
2754 
2755  implicit none
2756 
2757 !Arguments ---------------------------------------------
2758  character (len=fnlen),intent(in) :: filename
2759  integer,intent(out) :: nphicor
2760 !arrays
2761  integer,allocatable,intent(inout) :: lcor(:),ncor(:)
2762  real(dp),allocatable,intent(inout) :: phi_cor(:,:),energy_cor(:)
2763  type(pawrad_type),intent(in) :: pawrad
2764 
2765 
2766 !Local variables ---------------------------------------
2767  integer :: funit,iaewf,ii,imeshae,imsh,ir,igrid,icor,ierr,maxmeshz,mesh_size,nmesh,shft
2768  logical :: endfile,found, tread
2769  type(pawrad_type) :: tmpmesh
2770  character(len=100) :: msg,version
2771  character (len=XML_RECL) :: line,readline
2772  character (len=XML_RECL) :: strg
2773  character (len=30) :: strg1
2774  integer,allocatable :: mesh_shift(:)
2775  real(dp),allocatable :: work(:),phitmp(:,:)
2776  character (len=20), allocatable :: gridwf(:),statewf(:)
2777  type(state_t),allocatable   :: corestate (:)
2778  type(radial_grid_t),allocatable   :: grids (:)
2779  type(pawrad_type),allocatable :: radmesh(:)
2780 
2781 ! *************************************************************************
2782 
2783 !Open the atomicdata XML file for reading
2784  funit=100
2785  open(unit=funit,file=filename,form='formatted',status='old', recl=XML_RECL)
2786 
2787 !Start a reading loop
2788  endfile=.false.
2789  found=.false.
2790 
2791 
2792  do while ((.not.endfile).and.(.not.found))
2793    read(funit,'(a)',err=10,end=10) readline
2794    line=adjustl(readline);goto 20
2795    10 line="";endfile=.true.
2796    20 continue
2797 
2798 !  --Read VERSION
2799    if (line(1:10)=='<paw_setup') then
2800      tread=.true.
2801      igrid=0
2802      LIBPAW_DATATYPE_ALLOCATE(grids,(10))
2803 
2804      call paw_rdfromline(" version",line,strg,ierr)
2805      version=trim(strg)
2806      cycle
2807    end if
2808 
2809 !  --Read BASIS SIZE, ORBITALS, RC AND OCCUPATIONS/STATE IDs
2810    if (line(1:13)=='<core_states>') then
2811      tread=.true.
2812      LIBPAW_DATATYPE_ALLOCATE(corestate,(50))
2813      icor=0
2814      do while (line(1:14)/='</core_states>')
2815        read(funit,'(a)') readline;line=adjustl(readline)
2816        if (line(1:6)=='<state') then
2817          icor=icor+1
2818          if (icor>50) then
2819            close(funit)
2820            msg="basis size too large (>50)!"
2821            MSG_ERROR(msg)
2822          end if
2823          call paw_rdfromline(" n",line,strg,ierr)
2824          if (strg == "" ) then 
2825            corestate(icor)%nn=-1    
2826          else
2827            if (len(trim(strg))<=30) then
2828              strg1=trim(strg)
2829              read(unit=strg1,fmt=*) corestate(icor)%nn
2830            else
2831              read(unit=strg,fmt=*) corestate(icor)%nn
2832            end if
2833          end if
2834          call paw_rdfromline(" l",line,strg,ierr)
2835          if (len(trim(strg))<=30) then
2836            strg1=trim(strg)
2837            read(unit=strg1,fmt=*) corestate(icor)%ll
2838          else
2839            read(unit=strg,fmt=*) corestate(icor)%ll
2840          end if
2841          call paw_rdfromline(" f",line,strg,ierr)
2842          if (strg == "" ) then 
2843            corestate(icor)%ff=-1.d0
2844          else
2845            if (len(trim(strg))<=30) then
2846              strg1=trim(strg)
2847              read(unit=strg1,fmt=*) corestate(icor)%ff
2848            else
2849              read(unit=strg,fmt=*) corestate(icor)%ff
2850            end if
2851          end if
2852          call paw_rdfromline(" rc",line,strg,ierr)
2853          if (strg == "" ) then 
2854            corestate(icor)%rc=-1    
2855          else
2856            if (len(trim(strg))<=30) then
2857              strg1=trim(strg)
2858              read(unit=strg1,fmt=*) corestate(icor)%rc
2859            else
2860              read(unit=strg,fmt=*) corestate(icor)%rc
2861            end if
2862          end if
2863          call paw_rdfromline(" e",line,strg,ierr)
2864          if (len(trim(strg))<=30) then
2865            strg1=trim(strg)
2866            read(unit=strg1,fmt=*) corestate(icor)%ee
2867          else
2868            read(unit=strg,fmt=*) corestate(icor)%ee
2869          end if
2870          call paw_rdfromline(" id",line,strg,ierr)
2871          corestate(icor)%id = trim(strg)
2872        end if
2873      end do
2874      cycle
2875    end if
2876 
2877 !  --Read MESH_STEP AND NUMBER OF POINTS
2878    if (line(1:12)=='<radial_grid')then
2879      igrid=igrid+1
2880      call paw_rdfromline(" eq",line,strg,ierr)
2881      grids(igrid)%eq = trim(strg)
2882      call paw_rdfromline(" a",line,strg,ierr)
2883      if (strg == "" ) then
2884        grids(igrid)%aa=0.d0
2885      else
2886        if (len(trim(strg))<=30) then
2887          strg1=trim(strg)
2888          read(unit=strg1,fmt=*) grids(igrid)%aa
2889        else
2890          read(unit=strg,fmt=*) grids(igrid)%aa
2891        end if
2892      end if
2893      call paw_rdfromline(" n",line,strg,ierr)
2894      if (strg == "" ) then
2895        grids(igrid)%nn=0
2896      else
2897        if (len(trim(strg))<=30) then
2898          strg1=trim(strg)
2899          read(unit=strg1,fmt=*) grids(igrid)%nn
2900        else
2901          read(unit=strg,fmt=*) grids(igrid)%nn
2902        end if
2903      end if
2904      call paw_rdfromline(" d",line,strg,ierr)
2905      if (strg == "" ) then
2906        grids(igrid)%dd=0.d0
2907      else
2908        if (len(trim(strg))<=30) then
2909          strg1=trim(strg)
2910          read(unit=strg1,fmt=*) grids(igrid)%dd
2911        else
2912          read(unit=strg,fmt=*) grids(igrid)%dd
2913        end if
2914      end if
2915      call paw_rdfromline(" b",line,strg,ierr)
2916      if (strg == "" ) then
2917        grids(igrid)%bb=0.d0
2918      else
2919        if (len(trim(strg))<=30) then
2920          strg1=trim(strg)
2921          read(unit=strg1,fmt=*) grids(igrid)%bb
2922        else
2923          read(unit=strg,fmt=*) grids(igrid)%bb
2924        end if
2925      end if
2926      call paw_rdfromline("istart",line,strg,ierr)
2927      if (len(trim(strg))<=30) then
2928        strg1=trim(strg)
2929        read(unit=strg1,fmt=*) grids(igrid)%istart
2930      else
2931        read(unit=strg,fmt=*) grids(igrid)%istart
2932      end if
2933      call paw_rdfromline("iend",line,strg,ierr)
2934      if (len(trim(strg))<=30) then
2935        strg1=trim(strg)
2936        read(unit=strg1,fmt=*) grids(igrid)%iend
2937      else
2938        read(unit=strg,fmt=*) grids(igrid)%iend
2939      end if
2940      call paw_rdfromline(" id",line,strg,ierr)
2941      grids(igrid)%id = trim(strg)
2942      if(igrid>10)then
2943        close(funit) 
2944        msg="igrid>10"
2945        MSG_ERROR(msg)
2946      end if
2947      found=.true.
2948      cycle
2949    end if
2950 
2951 !  End of reading loop
2952  end do
2953 
2954  nphicor=icor
2955  nmesh=igrid
2956  if(nmesh>0)then
2957    LIBPAW_DATATYPE_ALLOCATE(radmesh,(nmesh))
2958    LIBPAW_ALLOCATE(mesh_shift,(nmesh))
2959    do imsh=1,nmesh
2960      radmesh(imsh)%mesh_type=-1
2961      radmesh(imsh)%rstep=zero
2962      radmesh(imsh)%lstep=zero
2963      mesh_shift(imsh)=0
2964      select case(trim(grids(imsh)%eq))
2965        case("r=a*exp(d*i)")
2966          mesh_shift(imsh)=1
2967          radmesh(imsh)%mesh_type=3
2968          radmesh(imsh)%mesh_size=grids(imsh)%iend-grids(imsh)%istart+1+mesh_shift(imsh)
2969          radmesh(imsh)%rstep=grids(imsh)%aa
2970          radmesh(imsh)%lstep=grids(imsh)%dd
2971        case("r=a*i/(1-b*i)")
2972          write(msg, '(3a)' )&
2973 &         '  the grid r=a*i/(1-b*i) is not implemented in ABINIT !',ch10,&
2974 &         '  Action: check your psp file.'
2975          MSG_ERROR(msg)
2976        case("r=a*i/(n-i)")
2977          mesh_shift(imsh)=0
2978          radmesh(imsh)%mesh_type=5
2979          radmesh(imsh)%mesh_size=grids(imsh)%iend-grids(imsh)%istart+1+mesh_shift(imsh)
2980          radmesh(imsh)%rstep=grids(imsh)%aa
2981          radmesh(imsh)%lstep=dble(grids(imsh)%nn)
2982        case("r=a*(exp(d*i)-1)")
2983          mesh_shift(imsh)=0
2984          radmesh(imsh)%mesh_type=2
2985          radmesh(imsh)%mesh_size=grids(imsh)%iend-grids(imsh)%istart+1+mesh_shift(imsh)
2986          if(grids(imsh)%istart==1)radmesh(imsh)%mesh_size=radmesh(imsh)%mesh_size+1
2987          radmesh(imsh)%rstep=grids(imsh)%aa
2988          radmesh(imsh)%lstep=grids(imsh)%dd
2989        case("r=d*i")
2990          mesh_shift(imsh)=0
2991          radmesh(imsh)%mesh_type=1
2992          radmesh(imsh)%mesh_size=grids(imsh)%iend-grids(imsh)%istart+1+mesh_shift(imsh)
2993          if(grids(imsh)%istart==1)radmesh(imsh)%mesh_size=radmesh(imsh)%mesh_size+1
2994          radmesh(imsh)%rstep=grids(imsh)%dd
2995        case("r=(i/n+a)^5/a-a^4")
2996          write(msg, '(3a)' )&
2997 &       '  the grid r=(i/n+a)^5/a-a^4 is not implemented in ABINIT !',ch10,&
2998 &       '  Action: check your psp file.'
2999          MSG_ERROR(msg)
3000      end select
3001    end do
3002  end if
3003 
3004 !Start a reading loop
3005  iaewf=0
3006  endfile=.false.
3007  LIBPAW_DATATYPE_ALLOCATE(gridwf,(nphicor))
3008  LIBPAW_DATATYPE_ALLOCATE(statewf,(nphicor))
3009  maxmeshz=maxval(radmesh(:)%mesh_size)
3010  LIBPAW_ALLOCATE(phitmp,(nphicor,maxmeshz))
3011 
3012  do while (.not.endfile)
3013    read(funit,'(a)',err=11,end=11) readline
3014    line=adjustl(readline);goto 21
3015    11 line="";endfile=.true.
3016    21 continue
3017 
3018 !  --Read CORE WAVE FUNCTIONS PHI
3019    if (line(1:21)=='<ae_core_wavefunction') then
3020      iaewf=iaewf+1
3021      tread=.true.
3022      call paw_rdfromline(" grid",line,strg,ierr)
3023      if (strg == "" ) strg = "unknown"
3024      gridwf(iaewf)=trim(strg)
3025      call paw_rdfromline(" state",line,strg,ierr)
3026      statewf(iaewf)=trim(strg)
3027      do ii=1,nmesh
3028        if(trim(gridwf(iaewf))==trim(grids(ii)%id)) then
3029          mesh_size=grids(ii)%iend-grids(ii)%istart+1
3030          exit
3031        end if
3032      end do
3033      read(funit,*) (phitmp(iaewf,ir),ir=1,mesh_size)
3034      cycle
3035    end if
3036 !  End of reading loop
3037  end do
3038 
3039  if(nphicor>0)then
3040    LIBPAW_ALLOCATE(ncor,(nphicor))
3041    LIBPAW_ALLOCATE(lcor,(nphicor))
3042    LIBPAW_ALLOCATE(energy_cor,(nphicor))
3043    LIBPAW_ALLOCATE(phi_cor,(maxmeshz,nphicor))
3044    do ii=1,nphicor
3045      ncor(ii)=corestate(ii)%nn
3046      lcor(ii)=corestate(ii)%ll
3047 ! for consistency with optics_paw_core there is a factor of two for energy
3048      energy_cor(ii)=two*corestate(ii)%ee
3049      do imsh=1,nmesh
3050        if(trim(gridwf(ii))==trim(grids(imsh)%id)) imeshae=imsh
3051      end do
3052      if ((pawrad%mesh_type/=radmesh(imeshae)%mesh_type) &
3053 &    .or.(pawrad%rstep/=radmesh(imeshae)%rstep) &
3054 &    .or.(pawrad%lstep/=radmesh(imeshae)%lstep)) then
3055        if(maxmeshz>pawrad%mesh_size) then
3056          write(msg, '(3a)' )&
3057 &         '  rdpawpsxml_core:maxmeshz>pawrad%mesh_size',ch10,&
3058 &         '  change pseudopotential'
3059          MSG_ERROR(msg)
3060        end if
3061        call pawrad_init(tmpmesh,mesh_size=maxmeshz,mesh_type=radmesh(imeshae)%mesh_type,&
3062 &                 rstep=radmesh(imeshae)%rstep,lstep=radmesh(imeshae)%lstep)
3063        LIBPAW_ALLOCATE(work,(maxmeshz))
3064        call bound_deriv(phitmp(ii,:),tmpmesh,maxmeshz,radmesh(imeshae)%rstep,radmesh(imeshae)%lstep)
3065        call paw_spline(tmpmesh%rad,phitmp(ii,:),maxmeshz,radmesh(imeshae)%rstep,radmesh(imeshae)%lstep,work)
3066        call paw_splint(maxmeshz,tmpmesh%rad,phitmp(ii,:),work,maxmeshz,tmpmesh%rad(1:maxmeshz),phi_cor(1:maxmeshz,ii))
3067        phi_cor(1:maxmeshz,ii)=phi_cor(1:maxmeshz,ii)*tmpmesh%rad(1:maxmeshz)
3068        LIBPAW_DEALLOCATE(work)
3069        call pawrad_free(tmpmesh)
3070      else
3071        shft=mesh_shift(imeshae)
3072        phi_cor(1+shft:radmesh(imeshae)%mesh_size,ii)=phitmp(ii,1:radmesh(imeshae)%mesh_size-shft)
3073        phi_cor(1+shft:maxmeshz,ii)=phi_cor(1+shft:maxmeshz,ii)*radmesh(imeshae)%rad(1+shft:maxmeshz)
3074        if (radmesh(imeshae)%mesh_size<maxmeshz) phi_cor(radmesh(imeshae)%mesh_size+1:maxmeshz,ii)=zero
3075        if (shft==1) phi_cor(1,ii)=zero
3076      end if
3077    end do
3078  end if
3079 
3080  LIBPAW_DATATYPE_DEALLOCATE(radmesh)
3081  LIBPAW_DATATYPE_DEALLOCATE(mesh_shift)
3082 
3083  LIBPAW_DATATYPE_DEALLOCATE(grids)
3084  LIBPAW_DATATYPE_DEALLOCATE(corestate)
3085 
3086  LIBPAW_DATATYPE_DEALLOCATE(gridwf)
3087  LIBPAW_DATATYPE_DEALLOCATE(statewf)
3088  LIBPAW_DEALLOCATE(phitmp)
3089 
3090 !Close the XML atomicdata file
3091  close(funit)
3092 
3093 
3094  end subroutine rdpawpsxml_core

m_pawxmlps/rdpawpsxml_header [ Functions ]

[ Top ] [ m_pawxmlps ] [ Functions ]

NAME

 rdpawpsxml_header

FUNCTION

 Read the header of a PAW pseudopotential XML file generated by AtomPAW

INPUTS

  filename= input file name (atomicdata XML)

OUTPUT

  paw_setup=pseudopotential data structure

PARENTS

      pawpsxml2ab

CHILDREN

      paw_rdfromline

SOURCE

1600  subroutine rdpawpsxml_header(ecut_tmp,filename,paw_setup)
1601 
1602 
1603 !This section has been created automatically by the script Abilint (TD).
1604 !Do not modify the following lines by hand.
1605 #undef ABI_FUNC
1606 #define ABI_FUNC 'rdpawpsxml_header'
1607 !End of the abilint section
1608 
1609  implicit none
1610 
1611 !Arguments ---------------------------------------------
1612  
1613  character (len=fnlen),intent(in) :: filename
1614  real(dp), intent(inout) :: ecut_tmp(3,2)
1615  type(paw_setup_t),intent(inout) :: paw_setup
1616 !Local variables ---------------------------------------
1617  integer :: funit,iaewf,ii,ipswf,iproj,ir,igrid,ival,ierr,ishpf,lmax,mesh_size,igauss,iprojfit
1618  logical :: endfile,found,endgauss
1619  character(len=100) :: msg
1620  character (len=XML_RECL) :: line,readline
1621  character (len=XML_RECL) :: strg
1622  character (len=30) :: strg1
1623  real(dp) :: rc(6)
1624  real(dp), allocatable :: shpf(:,:)
1625  type(state_t), pointer :: valstate (:)
1626  type(radial_grid_t), pointer :: grids (:)
1627 
1628 ! *************************************************************************
1629 
1630 !Open the atomicdata XML file for reading
1631  open(newunit=funit,file=filename,form='formatted',status='old', recl=XML_RECL)
1632 
1633 !Start a reading loop
1634  endfile=.false.
1635  found=.false.
1636  paw_setup%rpaw=-1.d0
1637  rc=-1.d0
1638 
1639  do while ((.not.endfile).and.(.not.found))
1640    read(funit,'(a)',err=10,end=10) readline
1641    line=adjustl(readline);goto 20
1642    10 line="";endfile=.true.
1643    20 continue
1644 
1645 !  --Read VERSION
1646    if ((line(1:10)=='<paw_setup').or.(line(1:12)=='<paw_dataset')) then
1647      paw_setup%tread=.true.
1648      igrid=0;ishpf=0
1649      LIBPAW_DATATYPE_ALLOCATE(grids,(10))
1650 
1651      call paw_rdfromline(" version",line,strg,ierr)
1652      paw_setup%version=trim(strg)
1653      cycle
1654    end if
1655 
1656 !  --Read TITLE, ATOMIC CHARGE AND CORE CHARGE
1657    if (line(1:6)=='<atom ') then
1658      paw_setup%atom%tread=.true.
1659      call paw_rdfromline(" symbol",line,strg,ierr)
1660      paw_setup%atom%symbol=trim(strg)
1661      call paw_rdfromline(" Z",line,strg,ierr)
1662      if (len(trim(strg))<=30) then
1663        strg1=trim(strg)
1664        read(unit=strg1,fmt=*) paw_setup%atom%znucl
1665      else
1666        read(unit=strg,fmt=*) paw_setup%atom%znucl
1667      end if
1668      call paw_rdfromline(" core",line,strg,ierr)
1669      if (len(trim(strg))<=30) then
1670        strg1=trim(strg)
1671        read(unit=strg1,fmt=*) paw_setup%atom%zion
1672      else
1673        read(unit=strg,fmt=*) paw_setup%atom%zion
1674      end if
1675      call paw_rdfromline(" valence",line,strg,ierr)
1676      if (len(trim(strg))<=30) then
1677        strg1=trim(strg)
1678        read(unit=strg1,fmt=*) paw_setup%atom%zval
1679      else
1680        read(unit=strg,fmt=*) paw_setup%atom%zval
1681      end if
1682      cycle
1683    end if
1684 
1685 !  --Read Ecut and Ecutdg
1686    if (line(1:8)=='<pw_ecut') then
1687      call paw_rdfromline(" low",line,strg,ierr)
1688      if (len(trim(strg))<=30) then
1689        strg1=trim(strg)
1690        read(unit=strg1,fmt=*) ecut_tmp(1,1)
1691      else
1692        read(unit=strg,fmt=*) ecut_tmp(1,1)
1693      end if
1694      call paw_rdfromline(" medium",line,strg,ierr)
1695      if (len(trim(strg))<=30) then
1696        strg1=trim(strg)
1697        read(unit=strg1,fmt=*) ecut_tmp(2,1)
1698      else
1699        read(unit=strg,fmt=*) ecut_tmp(2,1)
1700      end if
1701      call paw_rdfromline(" high",line,strg,ierr)
1702      if (len(trim(strg))<=30) then
1703        strg1=trim(strg)
1704        read(unit=strg1,fmt=*) ecut_tmp(3,1)
1705      else
1706        read(unit=strg,fmt=*) ecut_tmp(3,1)
1707      end if
1708      cycle
1709    end if
1710 
1711 !  --Read EXCHANGE-CORRELATION TYPE
1712    if (line(1:14)=='<xc_functional') then
1713      paw_setup%xc_functional%tread=.true.
1714      call paw_rdfromline(" type",line,strg,ierr)
1715      paw_setup%xc_functional%functionaltype = trim(strg)
1716      call paw_rdfromline(" name",line,strg,ierr)
1717      paw_setup%xc_functional%name= trim(strg)
1718      cycle
1719    end if
1720 
1721 !  --Read GENERATOR
1722    if (line(1:10)=='<generator') then
1723      paw_setup%generator%tread=.true.
1724      call paw_rdfromline(" type",line,strg,ierr)
1725      paw_setup%generator%gen  = trim(strg)
1726      call paw_rdfromline(" name",line,strg,ierr)
1727      paw_setup%generator%name= trim(strg)
1728      cycle
1729    end if
1730 
1731 !  --Read PAW RADIUS
1732    if (line(1:11)=='<PAW_radius') then
1733      call paw_rdfromline(" rpaw",line,strg,ierr)
1734      if (len(trim(strg))<=30) then
1735        strg1=trim(strg)
1736        read(unit=strg1,fmt=*) paw_setup%rpaw
1737      else
1738        read(unit=strg,fmt=*) paw_setup%rpaw
1739      end if
1740      cycle
1741    end if
1742    if (line(1:11)=='<paw_radius') then
1743      call paw_rdfromline(" rc",line,strg,ierr)
1744      if (len(trim(strg))<=30) then
1745        strg1=trim(strg)
1746        read(unit=strg1,fmt=*) paw_setup%rpaw
1747      else
1748        read(unit=strg,fmt=*) paw_setup%rpaw
1749      end if
1750      cycle
1751    end if
1752 
1753 !  --Read BASIS SIZE, ORBITALS, RC AND OCCUPATIONS/STATE IDs
1754    if (line(1:16)=='<valence_states>') then
1755      paw_setup%valence_states%tread=.true.
1756      LIBPAW_DATATYPE_ALLOCATE(valstate,(50))
1757      ival=0
1758      lmax=0
1759      do while (line(1:17)/='</valence_states>')
1760        read(funit,'(a)') readline;line=adjustl(readline)
1761        if (line(1:6)=='<state') then
1762          ival=ival+1
1763          if (ival>50) then
1764            close(funit)
1765            msg="Error in rdpawps1xml: basis size too large (>50)!"
1766            MSG_ERROR(msg)
1767          end if
1768          call paw_rdfromline(" n",line,strg,ierr)
1769          if (strg == "" ) then 
1770            valstate(ival)%nn=-1    
1771          else
1772            if (len(trim(strg))<=30) then
1773              strg1=trim(strg)
1774              read(unit=strg1,fmt=*) valstate(ival)%nn
1775            else
1776              read(unit=strg,fmt=*) valstate(ival)%nn
1777            end if
1778          end if
1779          call paw_rdfromline(" l",line,strg,ierr)
1780          if (len(trim(strg))<=30) then
1781            strg1=trim(strg)
1782            read(unit=strg1,fmt=*) valstate(ival)%ll
1783          else
1784            read(unit=strg,fmt=*) valstate(ival)%ll
1785          end if
1786          if(valstate(ival)%ll>lmax) lmax=valstate(ival)%ll
1787          call paw_rdfromline(" f",line,strg,ierr)
1788          if (strg == "" ) then 
1789            valstate(ival)%ff=-1.d0
1790          else
1791            if (len(trim(strg))<=30) then
1792              strg1=trim(strg)
1793              read(unit=strg1,fmt=*) valstate(ival)%ff
1794            else
1795              read(unit=strg,fmt=*) valstate(ival)%ff
1796            end if
1797          end if
1798          call paw_rdfromline(" rc",line,strg,ierr)
1799          if (len(trim(strg))<=30) then
1800            strg1=trim(strg)
1801            read(unit=strg1,fmt=*) valstate(ival)%rc
1802          else
1803            read(unit=strg,fmt=*) valstate(ival)%rc
1804          end if
1805          call paw_rdfromline(" e",line,strg,ierr)
1806          if (len(trim(strg))<=30) then
1807            strg1=trim(strg)
1808            read(unit=strg1,fmt=*) valstate(ival)%ee
1809          else
1810            read(unit=strg,fmt=*) valstate(ival)%ee
1811          end if
1812          call paw_rdfromline(" id",line,strg,ierr)
1813          valstate(ival)%id = trim(strg)
1814        end if
1815      end do
1816      cycle
1817    end if
1818 
1819 !  --Read MESH_STEP AND NUMBER OF POINTS
1820    if (line(1:12)=='<radial_grid')then
1821      igrid=igrid+1
1822      call paw_rdfromline(" eq",line,strg,ierr)
1823      grids(igrid)%eq = trim(strg)
1824      call paw_rdfromline(" a",line,strg,ierr)
1825      if (strg == "" ) then
1826        grids(igrid)%aa=0.d0
1827      else
1828        if (len(trim(strg))<=30) then
1829          strg1=trim(strg)
1830          read(unit=strg1,fmt=*) grids(igrid)%aa
1831        else
1832          read(unit=strg,fmt=*) grids(igrid)%aa
1833        end if
1834      end if
1835      call paw_rdfromline(" n",line,strg,ierr)
1836      if (strg == "" ) then
1837        grids(igrid)%nn=0
1838      else
1839        if (len(trim(strg))<=30) then
1840          strg1=trim(strg)
1841          read(unit=strg1,fmt=*) grids(igrid)%nn
1842        else
1843          read(unit=strg,fmt=*) grids(igrid)%nn
1844        end if
1845      end if
1846      call paw_rdfromline(" d",line,strg,ierr)
1847      if (strg == "" ) then
1848        grids(igrid)%dd=0.d0
1849      else
1850        if (len(trim(strg))<=30) then
1851          strg1=trim(strg)
1852          read(unit=strg1,fmt=*) grids(igrid)%dd
1853        else
1854          read(unit=strg,fmt=*) grids(igrid)%dd
1855        end if
1856      end if
1857      call paw_rdfromline(" b",line,strg,ierr)
1858      if (strg == "" ) then
1859        grids(igrid)%bb=0.d0
1860      else
1861        if (len(trim(strg))<=30) then
1862          strg1=trim(strg)
1863          read(unit=strg1,fmt=*) grids(igrid)%bb
1864        else
1865          read(unit=strg,fmt=*) grids(igrid)%bb
1866        end if
1867      end if
1868      call paw_rdfromline("istart",line,strg,ierr)
1869      if (len(trim(strg))<=30) then
1870        strg1=trim(strg)
1871        read(unit=strg1,fmt=*) grids(igrid)%istart
1872      else
1873        read(unit=strg,fmt=*) grids(igrid)%istart
1874      end if
1875      call paw_rdfromline("iend",line,strg,ierr)
1876      if (len(trim(strg))<=30) then
1877        strg1=trim(strg)
1878        read(unit=strg1,fmt=*) grids(igrid)%iend
1879      else
1880        read(unit=strg,fmt=*) grids(igrid)%iend
1881      end if
1882      call paw_rdfromline(" id",line,strg,ierr)
1883      grids(igrid)%id = trim(strg)
1884      if(igrid>10)then
1885        close(funit)
1886        msg="igrid>10"
1887        MSG_ERROR(msg)
1888      end if
1889      cycle
1890    end if
1891 
1892 !  --Read SHAPE TYPE
1893    if (line(1:15)=='<shape_function') then
1894      paw_setup%shape_function%tread=.true.
1895      call paw_rdfromline(" type",line,strg,ierr)
1896      paw_setup%shape_function%gtype = trim(strg)
1897      call paw_rdfromline(" rc",line,strg,ierr)
1898      if (strg /= "" ) then
1899        if (len(trim(strg))<=30) then
1900          strg1=trim(strg)
1901          read(unit=strg1,fmt=*) paw_setup%shape_function%rc
1902        else
1903          read(unit=strg,fmt=*) paw_setup%shape_function%rc
1904        end if
1905      end if
1906      call paw_rdfromline(" lamb",line,strg,ierr)
1907      if (strg == "" ) then
1908        paw_setup%shape_function%lamb=0
1909      else
1910        if (len(trim(strg))<=30) then
1911          strg1=trim(strg)
1912          read(unit=strg1,fmt=*) paw_setup%shape_function%lamb
1913        else
1914          read(unit=strg,fmt=*) paw_setup%shape_function%lamb
1915        end if
1916      end if
1917      found=paw_setup%shape_function%tread
1918      call paw_rdfromline("grid",line,strg,ierr)
1919      paw_setup%shape_function%grid=trim(strg)
1920      if (strg /= "" ) then
1921        paw_setup%shape_function%gtype ="num" 
1922        do ii=1,igrid
1923          if(trim(paw_setup%shape_function%grid)==trim(grids(ii)%id)) then
1924            mesh_size=grids(ii)%iend-grids(ii)%istart+1
1925            exit
1926          end if
1927        end do
1928        if(.not.allocated(shpf)) then
1929          LIBPAW_ALLOCATE(shpf,(mesh_size,7))
1930        end if
1931        ishpf=ishpf+1
1932        read(funit,*) (shpf(ir,ishpf),ir=1,mesh_size)
1933        call paw_rdfromline(" l",line,strg,ierr)
1934        if (strg /= "" ) then
1935          found=.false.
1936          if(paw_setup%valence_states%tread) then
1937            if(ishpf==2*lmax+1) found=.true.
1938          else
1939            write(msg,'(a,a,a)')"the grids and the states must be read before the shapefunction",ch10,&
1940 &           "Action: Modify your XML PAW data file"
1941            MSG_ERROR(msg)
1942          end if
1943        end if
1944      end if
1945      cycle
1946    end if
1947 
1948 !  End of reading loop
1949  end do
1950  if(ival>0)then
1951    LIBPAW_DATATYPE_ALLOCATE(paw_setup%valence_states%state,(ival))
1952    paw_setup%valence_states%state(ival)%tread=.true.
1953    paw_setup%valence_states%nval=ival
1954    do ii=1,ival
1955      paw_setup%valence_states%state(ii)=valstate(ii)
1956    end do
1957  end if
1958  LIBPAW_DATATYPE_DEALLOCATE(valstate)
1959  LIBPAW_DATATYPE_ALLOCATE(paw_setup%radial_grid,(igrid))
1960  paw_setup%radial_grid(igrid)%tread=.true.
1961  paw_setup%ngrid=igrid
1962  do ii=1,igrid
1963    paw_setup%radial_grid(ii)=grids(ii)
1964  end do
1965  LIBPAW_DATATYPE_DEALLOCATE(grids)
1966  if(allocated(shpf)) then
1967    LIBPAW_DEALLOCATE(shpf)
1968  end if
1969  close(funit)
1970 
1971  end subroutine rdpawpsxml_header

m_pawxmlps/shape_function_t [ Types ]

[ Top ] [ m_pawxmlps ] [ Types ]

NAME

 shape_function_t

FUNCTION

 Shape function type for the FoX XML reader

SOURCE

136 type, public :: shape_function_t
137   logical              :: tread=.false.
138   character(len=20)    :: gtype
139   real(dpxml)          :: rc=0
140   character(len=6)     :: grid
141   integer              :: lamb
142   real(dpxml), allocatable :: data(:,:)
143 end type shape_function_t

m_pawxmlps/state_t [ Types ]

[ Top ] [ m_pawxmlps ] [ Types ]

NAME

 state_t

FUNCTION

 State type for the FoX XML reader

SOURCE

157 type, public :: state_t
158   logical          :: tread=.false.
159   character(len=6) :: id
160   real(dpxml)      :: ff
161   real(dpxml)      :: rc
162   real(dpxml)      :: ee
163   integer          :: nn
164   integer          :: ll
165 end type state_t

m_pawxmlps/valence_states_t [ Types ]

[ Top ] [ m_pawxmlps ] [ Types ]

NAME

 valence_states_t

FUNCTION

 Valence state type for the FoX XML reader

SOURCE

179 type, public :: valence_states_t
180   logical               :: tread=.false.
181   integer               :: nval
182   type(state_t),allocatable :: state(:)
183 end type valence_states_t

m_pawxmlps/xc_functional_t [ Types ]

[ Top ] [ m_pawxmlps ] [ Types ]

NAME

 xc_functional_t function_t

FUNCTION

 XC functional type for the FoX XML reader

SOURCE

215 type, public :: xc_functional_t
216   logical           :: tread=.false.
217   character(len=12) :: functionaltype
218   character(len=100) :: name
219 end type xc_functional_t