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Treatment of attributes simplified and made similar for read and write

This commit is contained in:
Paolo Giannozzi 2020-06-05 08:33:48 +02:00
parent b064c0ae9c
commit b50ec06fcb
2 changed files with 263 additions and 225 deletions
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346
upflib/write_upf_new.f90
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@ -62,7 +62,8 @@ CONTAINS
!
IF ( v2 ) THEN
!
CALL xmlw_opentag ( 'UPF', 'version', upf%nv )
CALL add_attr ('version', upf%nv )
CALL xmlw_opentag ( 'UPF')
!
! pp_info
!
@ -74,10 +75,13 @@ CONTAINS
!
ELSE
!
CALL xmlw_writetag ( 'xml', '?', 'version,encoding','1.0,UTF-8')
CALL xmlw_opentag ( 'qe_pp:pseudo', &
'xsi:schemalocation,xmlns:xsi,xmlns:qe_pp', &
QE_PP_URI//' '//QE_PP_URI//'.xsd,'//XSI//','//QE_PP_URI )
call add_attr( 'version','1.0')
call add_attr( 'encoding','UTF-8')
CALL xmlw_writetag ( 'xml', '?' )
call add_attr( 'xsi:schemalocation', QE_PP_URI//' '//QE_PP_URI//'.xsd')
call add_attr( 'xmlns:xsi',XSI)
call add_attr( 'xmlns:qe_pp', QE_PP_URI)
CALL xmlw_opentag ( 'qe_pp:pseudo' )
CALL xmlw_writetag ( 'xsd_version', XSD_VERSION )
!
! pp_info
@ -96,11 +100,14 @@ CONTAINS
!
CALL write_pp_mesh ( upf )
!
IF(upf%nlcc) CALL xmlw_writetag( capitalize_if_v2('pp_nlcc'), &
upf%rho_atc(1:upf%mesh), 'size', i2c(upf%mesh) )
IF( .NOT. upf%tcoulombp) &
CALL xmlw_writetag( capitalize_if_v2('pp_local'), &
upf%vloc(1:upf%mesh), 'size', i2c(upf%mesh) )
IF( upf%nlcc ) THEN
CALL add_attr( 'size', upf%mesh )
CALL xmlw_writetag(capitalize_if_v2('pp_nlcc'), upf%rho_atc(1:upf%mesh))
END IF
IF( .NOT. upf%tcoulombp ) THEN
CALL add_attr( 'size', upf%mesh )
CALL xmlw_writetag( capitalize_if_v2('pp_local'), upf%vloc(1:upf%mesh))
END IF
!
CALL write_pp_semilocal ( upf )
!
@ -110,8 +117,8 @@ CONTAINS
!
CALL write_pp_full_wfc ( upf )
!
CALL xmlw_writetag( capitalize_if_v2('pp_rhoatom'), &
upf%rho_at(1:upf%mesh), 'size', i2c(upf%mesh) )
CALL add_attr( 'size', upf%mesh )
CALL xmlw_writetag( capitalize_if_v2('pp_rhoatom'), upf%rho_at(1:upf%mesh))
!
CALL write_pp_paw ( upf )
!
@ -166,9 +173,11 @@ CONTAINS
!
CALL xmlw_opentag ( 'pp_info' )
CALL xmlw_writetag ( 'generated', xml_protect(upf%generated) )
CALL xmlw_writetag ( 'creator', upf%author, &
'NAME,VERSION', 'QE Atomic Code,'//version_number )
CALL xmlw_writetag ( 'created', '', 'DATE', upf%date )
CALL add_attr( 'NAME', 'QE Atomic Code' )
CALL add_attr( 'VERSION', version_number )
CALL xmlw_writetag ( 'creator', upf%author )
CALL add_attr( 'DATE', upf%date )
CALL xmlw_writetag ( 'created', '' )
!
IF ( PRESENT(u_input) ) CALL copy_input_data ( u_input )
!
@ -180,19 +189,19 @@ CONTAINS
ENDIF
CALL xmlw_writetag ( 'element', upf%psd )
CALL xmlw_writetag ( 'functional', upf%dft )
CALL add_attr( 'ecutwfc', upf%ecutwfc )
IF (upf%tpawp .OR. upf%tvanp ) THEN
CALL xmlw_writetag ( 'suggested_basis', '', &
'ecutwfc,ecutrho', &
r2c(upf%ecutwfc)//','//r2c(upf%ecutrho) )
CALL add_attr( 'ecutrho', upf%ecutrho )
CALL xmlw_writetag ( 'suggested_basis', '' )
ELSE
CALL xmlw_writetag ( 'suggested_basis', '', &
'ecutwfc', r2c(upf%ecutwfc) )
CALL xmlw_writetag ( 'suggested_basis', '' )
END IF
DO nw =1, upf%nwfc
IF( upf%oc(nw) >= 0.0_dp) THEN
CALL xmlw_opentag ( "valence_orbital", &
'nl,pn,l', &
upf%els(nw)//','//i2c(upf%nchi(nw))//','//i2c(upf%lchi(nw)) )
CALL add_attr( 'nl', upf%els(nw) )
CALL add_attr( 'pn', upf%nchi(nw) )
CALL add_attr( 'l', upf%lchi(nw) )
CALL xmlw_opentag ( "valence_orbital" )
CALL xmlw_writetag ( "occupation", upf%oc(nw) )
CALL xmlw_writetag ( "Rcut", upf%rcut_chi(nw) )
IF (upf%rcutus_chi(nw) > 0.0_dp) &
@ -351,26 +360,35 @@ CONTAINS
!
IMPLICIT NONE
TYPE(pseudo_upf),INTENT(IN) :: upf ! the pseudo data
CHARACTER(LEN=:), ALLOCATABLE :: attr_list, attr_vals
!
attr_list="generated,author,date,comment,element,pseudo_type,relativistic," // &
& "is_ultrasoft,is_paw,is_coulomb,has_so,has_wfc,has_gipaw," // &
& "paw_as_gipaw,core_correction,functional,z_valence," // &
& "total_psenergy,wfc_cutoff,rho_cutoff,l_max,l_max_rho,l_local," // &
& "mesh_size,number_of_wfc,number_of_proj"
attr_vals=xml_protect(upf%generated) //','// TRIM(upf%author) //','// &
&TRIM(upf%date) //','// xml_protect(upf%comment) //','// &
&TRIM(upf%psd) //','// TRIM(upf%typ) //','// TRIM(upf%rel) //','// &
&l2c(upf%tvanp)//','// l2c(upf%tpawp)//','// l2c(upf%tcoulombp)//','//&
&l2c(upf%has_so)//','// l2c(upf%has_wfc)//','//l2c(upf%has_gipaw) &
&//','//l2c(upf%paw_as_gipaw) //','//l2c(upf%nlcc)//','// &
&TRIM(upf%dft)//','//r2c(upf%zp)//','//r2c(upf%etotps)//','//&
&r2c(upf%ecutwfc)//','//r2c(upf%ecutrho)//','//i2c(upf%lmax)//&
& i2c(upf%lmax_rho)//i2c(upf%lloc)//i2c(upf%mesh)//i2c(upf%nwfc)&
&//','//i2c(upf%nbeta)
call add_attr("generated", xml_protect(upf%generated) )
call add_attr("author", upf%author )
call add_attr("date", upf%date )
call add_attr("comment", xml_protect(upf%comment) )
call add_attr("element", upf%psd )
call add_attr("pseudo_type", upf%typ )
call add_attr("relativistic", upf%rel )
call add_attr("is_ultrasoft", upf%tvanp )
call add_attr("is_paw", upf%tpawp )
call add_attr("is_coulomb", upf%tcoulombp )
call add_attr("has_so", upf%has_so )
call add_attr("has_wfc", upf%has_wfc )
call add_attr("has_gipaw", upf%has_gipaw )
call add_attr("paw_as_gipaw", upf%paw_as_gipaw )
call add_attr("core_correction", upf%nlcc )
call add_attr("functional", upf%dft )
call add_attr("z_valence", upf%zp )
call add_attr("total_psenergy", upf%etotps )
call add_attr("wfc_cutoff", upf%ecutwfc )
call add_attr("rho_cutoff", upf%ecutrho )
call add_attr("l_max", upf%lmax )
call add_attr("l_max_rho", upf%lmax_rho )
call add_attr("l_local", upf%lloc )
call add_attr("mesh_size", upf%mesh )
call add_attr("number_of_wfc", upf%nwfc )
call add_attr("number_of_proj", upf%nbeta )
!
CALL xmlw_writetag ( "PP_HEADER", '', attr_list, attr_vals )
CALL xmlw_writetag ( "PP_HEADER", '')
!
END SUBROUTINE write_pp_header_v2
!
@ -390,7 +408,8 @@ CONTAINS
IF ( v2 ) THEN
CALL xmlw_opentag ( 'PP_INPUTFILE' )
ELSE
CALL xmlw_opentag ( 'input', 'program', 'ld1.x' )
CALL add_attr ('program', 'ld1.x' )
CALL xmlw_opentag ( 'input' )
END IF
REWIND (unit=u_input)
read_write_loop: DO
@ -415,12 +434,14 @@ CONTAINS
TYPE(pseudo_upf),INTENT(IN) :: upf ! the pseudo data
!
IF ( upf%dx > 0.d0) THEN
CALL xmlw_opentag( capitalize_if_v2('pp_mesh'), &
'mesh,dx,xmin,rmax,zmesh', &
& i2c(upf%mesh)//','//r2c(upf%dx)//','//r2c(upf%xmin)//','&
& //r2c(upf%rmax)//','//r2c(upf%zmesh) )
CALL add_attr( 'mesh', upf%mesh )
CALL add_attr( 'dx', upf%dx )
CALL add_attr( 'xmin', upf%xmin )
CALL add_attr( 'rmax', upf%rmax )
CALL add_attr( 'zmesh', upf%zmesh )
CALL xmlw_opentag( capitalize_if_v2('pp_mesh') )
ELSE
CALL xmlw_opentag( capitalize_if_v2('pp_mesh'), 'mesh', i2c(upf%mesh) )
CALL xmlw_opentag( capitalize_if_v2('pp_mesh') )
END IF
CALL xmlw_writetag( capitalize_if_v2('pp_r'), upf%r(1:upf%mesh) )
CALL xmlw_writetag( capitalize_if_v2('pp_rab'), upf%rab(1:upf%mesh) )
@ -453,12 +474,12 @@ CONTAINS
ELSE
tag = 'vnl'
END IF
CALL add_attr( 'l', l )
IF ( upf%has_so ) THEN
CALL xmlw_writetag( tag, upf%vnl(1:upf%mesh,l,ind), &
'l,j', i2c(l)//','//r2c(upf%jjj(nb)) )
CALL add_attr( 'j', upf%jjj(nb) )
CALL xmlw_writetag( tag, upf%vnl(1:upf%mesh,l,ind) )
ELSE
CALL xmlw_writetag( tag, upf%vnl(1:upf%mesh,l,ind), &
'l', i2c(l) )
CALL xmlw_writetag( tag, upf%vnl(1:upf%mesh,l,ind) )
END IF
END DO
CALL xmlw_closetag( ) ! end pp_semilocal
@ -486,58 +507,70 @@ CONTAINS
ELSE
tag = 'pp_beta'
END IF
call add_attr( 'index', nb )
call add_attr( 'label', upf%els_beta(nb) )
call add_attr( 'angular_momentum', upf%lll(nb) )
call add_attr( 'cutoff_radius_index', upf%kbeta(nb) )
call add_attr( 'cutoff_radius', upf%rcut(nb) )
call add_attr( 'ultrasoft_cutoff_radius', upf%rcutus(nb) )
IF ( .NOT. v2 .AND. upf%has_so ) THEN
CALL xmlw_writetag( tag, upf%beta(1:upf%mesh,nb), &
& 'index,label,angular_momentum,tot_ang_mom,cutoff_radius_index,' &
& //'cutoff_radius,ultrasoft_cutoff_radius',&
& i2c(nb)//','//trim(upf%els_beta(nb))//',' &
& //i2c(upf%lll(nb))//','//r2c(upf%jjj(nb))//','&
& //i2c(upf%kbeta(nb))//','//r2c(upf%rcut(nb))//','&
& //r2c(upf%rcutus(nb)) )
call add_attr( 'tot_ang_mom', upf%jjj(nb) )
CALL xmlw_writetag( tag, upf%beta(1:upf%mesh,nb) )
ELSE
CALL xmlw_writetag( tag, upf%beta(1:upf%mesh,nb), &
& 'index,label,angular_momentum,cutoff_radius_index,' &
& //'cutoff_radius,ultrasoft_cutoff_radius',&
& i2c(nb)//','//trim(upf%els_beta(nb))//',' &
& //i2c(upf%lll(nb))//','//i2c(upf%kbeta(nb))//',' &
& //r2c(upf%rcut(nb))//','//r2c(upf%rcutus(nb)) )
CALL xmlw_writetag( tag, upf%beta(1:upf%mesh,nb) )
END IF
END DO
!
! pp_dij (D_lm matrix)
!
CALL xmlw_opentag( capitalize_if_v2 ('pp_dij'), 'columns,rows', &
i2c(upf%nbeta)//','//i2c(upf%nbeta) )
call add_attr( 'columns', upf%nbeta )
call add_attr( 'rows', upf%nbeta )
CALL xmlw_opentag( capitalize_if_v2 ('pp_dij') )
WRITE(iun,*) upf%dion(1:upf%nbeta,1:upf%nbeta)
CALL xmlw_closetag( )
!
! pp_augmentation
!
IF (upf%tvanp .or. upf%tpawp) THEN
IF ( v2 ) THEN
call add_attr('q_with_l', upf%q_with_l )
call add_attr('nqf', upf%nqf )
call add_attr('nqlc', upf%nqlc )
IF (upf%tpawp) THEN
CALL add_attr( 'shape', upf%paw%augshape )
CALL add_attr( 'cutoff_r', upf%paw%raug )
CALL add_attr( 'cutoff_r_index', upf%paw%iraug )
CALL add_attr( 'augmentation_epsilon', upf%qqq_eps )
CALL add_attr( 'l_max_aug', upf%paw%lmax_aug )
ENDIF
END IF
CALL xmlw_opentag( capitalize_if_v2('pp_augmentation') )
!
IF ( v2 ) print *, 'FIXME! INCORRECT FORMAT, USE ATTRIBUTES'
CALL xmlw_writetag( 'q_with_l', upf%q_with_l )
CALL xmlw_writetag( 'nqf', upf%nqf )
CALL xmlw_writetag( 'nqlc', upf%nqlc )
IF (upf%tpawp) THEN
CALL xmlw_writetag( 'shape', upf%paw%augshape )
CALL xmlw_writetag( 'cutoff_r', upf%paw%raug )
CALL xmlw_writetag( 'cutoff_r_index', upf%paw%iraug )
CALL xmlw_writetag( 'augmentation_epsilon', upf%qqq_eps )
CALL xmlw_writetag( 'l_max_aug', upf%paw%lmax_aug )
ENDIF
IF ( .NOT. v2 ) THEN
CALL xmlw_writetag( 'q_with_l', upf%q_with_l )
CALL xmlw_writetag( 'nqf', upf%nqf )
CALL xmlw_writetag( 'nqlc', upf%nqlc )
IF (upf%tpawp) THEN
CALL xmlw_writetag( 'shape', upf%paw%augshape )
CALL xmlw_writetag( 'cutoff_r', upf%paw%raug )
CALL xmlw_writetag( 'cutoff_r_index', upf%paw%iraug )
CALL xmlw_writetag( 'augmentation_epsilon', upf%qqq_eps )
CALL xmlw_writetag( 'l_max_aug', upf%paw%lmax_aug )
ENDIF
END IF
!
nb = upf%nbeta*upf%nbeta
CALL xmlw_opentag( capitalize_if_v2('pp_q'), 'size', i2c(nb) )
call add_attr( 'size', nb )
CALL xmlw_opentag( capitalize_if_v2('pp_q') )
WRITE(iun,*) upf%qqq(1:upf%nbeta,1:upf%nbeta)
CALL xmlw_closetag( )
!
IF ( upf%tpawp ) THEN
WRITE(iun,"('<!--augmentation charge multipoles ( only for PAW) ',/,&
& 'multipole array dims = (nbeta,nbeta,2*lmax+1)-->')")
CALL xmlw_opentag( capitalize_if_v2('pp_multipoles'), 'nbeta,lmax', &
i2c(upf%nbeta)//','//i2c(upf%lmax) )
call add_attr( 'nbeta', upf%nbeta )
call add_attr( 'lmax', upf%lmax )
CALL xmlw_opentag( capitalize_if_v2('pp_multipoles') )
WRITE(iun,*) upf%paw%augmom(1:upf%nbeta,1:upf%nbeta,0:2*upf%lmax)
CALL xmlw_closetag ()
ENDIF
@ -574,9 +607,12 @@ CONTAINS
ELSE
tag = 'pp_qijl'
END IF
CALL xmlw_writetag( tag, upf%qfuncl(1:upf%mesh,nmb,l), &
'first_index,second_index,composite_index,angular_momentum,size', &
i2c(nb)//','//i2c(mb)//','//i2c(nmb)//','//i2c(l)//','//i2c(upf%mesh) )
call add_attr( 'first_index', nb )
call add_attr( 'second_index', mb )
call add_attr( 'composite_index', nmb )
call add_attr( 'angular_momentum', l )
call add_attr( 'size', upf%mesh )
CALL xmlw_writetag( tag, upf%qfuncl(1:upf%mesh,nmb,l) )
ENDDO loop_on_l
ELSE
isnull = .FALSE.
@ -587,9 +623,11 @@ CONTAINS
ELSE
tag = 'pp_qij'
END IF
CALL xmlw_writetag( tag, upf%qfunc(1:upf%mesh,nmb), &
'size,first_index,second_index,composite_index', &
i2c(upf%mesh)//','//i2c(nb)//','//i2c(mb)//','//i2c(nmb) )
call add_attr( 'size', upf%mesh )
call add_attr( 'first_index', nb )
call add_attr( 'second_index', mb )
call add_attr( 'composite_index', nmb )
CALL xmlw_writetag( tag, upf%qfunc(1:upf%mesh,nmb) )
!
ENDIF
ENDDO loop_on_mb
@ -611,42 +649,32 @@ CONTAINS
!
INTEGER :: nw, ind, l
CHARACTER(LEN=8) :: tag
CHARACTER(LEN=:), ALLOCATABLE :: attr_list, attr_vals
!
CALL xmlw_opentag( capitalize_if_v2('pp_pswfc') )
DO nw =1, upf%nwfc
attr_list = 'size,index,label,l'
attr_vals = i2c(upf%mesh)//','//i2c(nw)//','//trim(upf%els(nw))// &
& ','//i2c(upf%lchi(nw))
call add_attr( 'size', upf%mesh )
call add_attr( 'index', nw )
call add_attr( 'label', upf%els(nw) )
call add_attr( 'l', upf%lchi(nw) )
IF ( upf%has_so) THEN
attr_list = attr_list//',nn,jchi'
attr_vals = attr_vals//','//i2c(upf%nn(nw))//',' //r2c(upf%jchi(nw))
END IF
attr_list = attr_list//',occupation'
attr_vals = attr_vals//','//r2c(upf%oc(nw))
IF ( upf%nchi(nw) > upf%lchi(nw) ) THEN
attr_list = attr_list//',n'
attr_vals = attr_vals//','//i2c(upf%nchi(nw))
END IF
IF ( upf%epseu(nw) > 0.0_dp ) THEN
attr_list = attr_list//',pseudo_energy'
attr_vals = attr_vals//','//r2c(upf%epseu(nw))
END IF
IF ( upf%rcut_chi(nw) > 0.0_dp) THEN
attr_list = attr_list//',cutoff_radius'
attr_vals = attr_vals//','//r2c(upf%rcut_chi(nw))
END IF
IF ( upf%rcut_chi(nw) > 0.0_dp)THEN
attr_list = attr_list//',ultrasoft_cutoff_radius'
attr_vals = attr_vals//','//r2c(upf%rcutus_chi(nw))
call add_attr( 'nn', upf%nn(nw) )
call add_attr( 'jchi', upf%jchi(nw) )
END IF
call add_attr( 'occupation', upf%oc(nw) )
IF ( upf%nchi(nw) > upf%lchi(nw) ) call add_attr( 'n', upf%nchi(nw) )
IF ( upf%epseu(nw) > 0.0_dp ) &
call add_attr( 'pseudo_energy',upf%epseu(nw) )
IF ( upf%rcut_chi(nw) > 0.0_dp ) &
call add_attr( 'cutoff_radius',upf%rcut_chi(nw) )
IF ( upf%rcutus_chi(nw) > 0.0_dp ) &
call add_attr( 'ultrasoft_cutoff_radius',upf%rcutus_chi(nw) )
!
IF ( v2 ) THEN
tag = 'PP_CHI.'//i2c(nw)
ELSE
tag = 'pp_chi'
END IF
CALL xmlw_writetag( tag, upf%chi(1:upf%mesh,nw), &
attr_list, attr_vals )
CALL xmlw_writetag( tag, upf%chi(1:upf%mesh,nw) )
END DO
CALL xmlw_closetag( ) ! end pp_pswfc
!
@ -664,8 +692,8 @@ CONTAINS
!
IF ( upf%has_wfc ) THEN
!
CALL xmlw_opentag( capitalize_if_v2('pp_full_wfc'), &
'number_of_wfc', i2c(upf%nbeta) )
call add_attr( 'number_of_wfc', upf%nbeta )
CALL xmlw_opentag( capitalize_if_v2('pp_full_wfc') )
!
DO nb = 1, upf%nbeta
IF ( v2 ) THEN
@ -673,8 +701,10 @@ CONTAINS
ELSE
tag = 'pp_aewfc'
END IF
CALL xmlw_writetag( tag, upf%aewfc(1:upf%mesh,nb), 'index,label,l',&
i2c(nb)//','//trim(upf%els_beta(nb))//','//i2c(upf%lll(nb)) )
call add_attr( 'index', nb )
call add_attr( 'label', upf%els_beta(nb) )
call add_attr( 'l', upf%lll(nb) )
CALL xmlw_writetag( tag, upf%aewfc(1:upf%mesh,nb) )
END DO
!
IF ( upf%has_so .AND. upf%tpawp ) THEN
@ -684,9 +714,10 @@ CONTAINS
ELSE
tag = 'pp_aewfc_rel'
END IF
CALL xmlw_writetag(tag, upf%paw%aewfc_rel(1:upf%mesh,nb), &
'index,label,l', &
i2c(nb)//','//trim(upf%els_beta(nb))//','//i2c(upf%lll(nb)) )
call add_attr( 'index', nb )
call add_attr( 'label', upf%els_beta(nb) )
call add_attr( 'l', upf%lll(nb) )
CALL xmlw_writetag(tag, upf%paw%aewfc_rel(1:upf%mesh,nb) )
END DO
END IF
!
@ -696,9 +727,11 @@ CONTAINS
ELSE
tag = 'pp_pswfc'
END IF
CALL xmlw_writetag( tag, upf%pswfc(1:upf%mesh,nb), &
& 'size,index,label,l', i2c(upf%mesh)//','// &
& i2c(nb)//','//trim(upf%els_beta(nb))//','//i2c(upf%lll(nb)) )
call add_attr( 'size', upf%mesh )
call add_attr( 'index', nb )
call add_attr( 'label', upf%els_beta(nb) )
call add_attr( 'l', upf%lll(nb) )
CALL xmlw_writetag( tag, upf%pswfc(1:upf%mesh,nb) )
END DO
!
CALL xmlw_closetag( )
@ -714,18 +747,21 @@ CONTAINS
TYPE(pseudo_upf),INTENT(IN) :: upf ! the pseudo data
!
IF ( upf%tpawp ) THEN
CALL xmlw_opentag( capitalize_if_v2('pp_paw'), &
'paw_data_format,core_energy', &
i2c(upf%paw_data_format)//','//r2c(upf%paw%core_energy) )
call add_attr( 'paw_data_format', upf%paw_data_format )
call add_attr( 'core_energy', upf%paw%core_energy )
CALL xmlw_opentag( capitalize_if_v2('pp_paw') )
! Full occupation (not only > 0 ones)
call add_attr( 'size', upf%nbeta )
CALL xmlw_writetag( capitalize_if_v2('pp_occupations'), &
upf%paw%oc(1:upf%nbeta), 'size', i2c(upf%nbeta) )
upf%paw%oc(1:upf%nbeta) )
! All-electron core charge
call add_attr( 'size', upf%mesh )
CALL xmlw_writetag( capitalize_if_v2('pp_ae_nlcc'), &
upf%paw%ae_rho_atc(1:upf%mesh), 'size', i2c(upf%mesh) )
upf%paw%ae_rho_atc(1:upf%mesh) )
! All-electron local potential
call add_attr( 'size', upf%mesh )
CALL xmlw_writetag( capitalize_if_v2('pp_ae_vloc'), &
upf%paw%ae_vloc(1:upf%mesh), 'size', i2c(upf%mesh) )
upf%paw%ae_vloc(1:upf%mesh) )
CALL xmlw_closetag () ! end pp_paw
END IF
!
@ -741,23 +777,24 @@ CONTAINS
CHARACTER(LEN=24) :: tag
!
IF (upf%has_gipaw) THEN
CALL xmlw_opentag( capitalize_if_v2('pp_gipaw'), &
'gipaw_data_format', i2c(upf%gipaw_data_format) )
IF ( v2 ) CALL xmlw_opentag( 'PP_GIPAW_CORE_ORBITALS', &
'number_of_core_orbitals', i2c(upf%gipaw_ncore_orbitals) )
call add_attr( 'gipaw_data_format', upf%gipaw_data_format )
CALL xmlw_opentag( capitalize_if_v2('pp_gipaw') )
IF ( v2 ) THEN
call add_attr( 'number_of_core_orbitals', upf%gipaw_ncore_orbitals )
CALL xmlw_opentag( 'PP_GIPAW_CORE_ORBITALS' )
END IF
DO nb = 1,upf%gipaw_ncore_orbitals
IF ( v2 ) THEN
tag = "PP_GIPAW_CORE_ORBITAL."//i2c(nb)
ELSE
tag = 'pp_gipaw_core_orbital'
END IF
CALL xmlw_writetag( tag, &
& upf%gipaw_core_orbital(1:upf%mesh,nb), &
& 'size,index,label,n,l', &
& i2c(upf%mesh) // ',' // i2c(nb) // ',' // &
& trim(upf%gipaw_core_orbital_el(nb)) // ',' // &
& r2c(upf%gipaw_core_orbital_n(nb)) // ',' // &
& r2c(upf%gipaw_core_orbital_l(nb)) )
call add_attr( 'size', upf%mesh )
call add_attr( 'index', nb )
call add_attr( 'label', upf%gipaw_core_orbital_el(nb) )
call add_attr( 'n', upf%gipaw_core_orbital_n(nb) )
call add_attr( 'l', upf%gipaw_core_orbital_l(nb) )
CALL xmlw_writetag( tag, upf%gipaw_core_orbital(1:upf%mesh,nb) )
END DO
IF ( v2 ) CALL xmlw_closetag ( )
! Only write core orbitals in the PAW as GIPAW case
@ -765,36 +802,41 @@ CONTAINS
!
! Write valence all-electron and pseudo orbitals
!
IF ( v2 ) CALL xmlw_opentag( 'PP_GIPAW_ORBITALS', &
'number_of_valence_orbitals', i2c(upf%gipaw_wfs_nchannels) )
IF ( v2 ) THEN
call add_attr( 'number_of_valence_orbitals', upf%gipaw_wfs_nchannels )
CALL xmlw_opentag( 'PP_GIPAW_ORBITALS' )
END IF
DO nb = 1,upf%gipaw_wfs_nchannels
IF ( v2 ) THEN
tag = "PP_GIPAW_ORBITAL."//i2c(nb)
ELSE
tag = 'pp_gipaw_orbital'
END IF
CALL xmlw_opentag( tag, &
& 'index,label,l,cutoff_radius,ultrasoft_cutoff_radius', &
& i2c(nb) // ',' // &
& trim(upf%gipaw_wfs_el(nb)) // ',' // &
& i2c(upf%gipaw_wfs_ll(nb)) // ',' // &
& r2c(upf%gipaw_wfs_rcut(nb)) // ',' // &
& r2c(upf%gipaw_wfs_rcutus(nb)) )
call add_attr( 'index', nb )
call add_attr( 'label', upf%gipaw_wfs_el(nb) )
call add_attr( 'l', upf%gipaw_wfs_ll(nb) )
call add_attr( 'cutoff_radius', upf%gipaw_wfs_rcut(nb) )
call add_attr( 'ultrasoft_cutoff_radius', upf%gipaw_wfs_rcutus(nb) )
CALL xmlw_opentag( tag)
!
call add_attr( 'size', upf%mesh )
CALL xmlw_writetag( capitalize_if_v2('pp_gipaw_wfs_ae'), &
upf%gipaw_wfs_ae(1:upf%mesh,nb), 'size', i2c(upf%mesh) )
upf%gipaw_wfs_ae(1:upf%mesh,nb) )
call add_attr( 'size', upf%mesh )
CALL xmlw_writetag( capitalize_if_v2('pp_gipaw_wfs_ps'),&
upf%gipaw_wfs_ps(1:upf%mesh,nb), 'size', i2c(upf%mesh) )
upf%gipaw_wfs_ps(1:upf%mesh,nb) )
CALL xmlw_closetag ()
END DO
IF ( v2 ) CALL xmlw_closetag( )
!
! Write all-electron and pseudo local potentials
CALL xmlw_opentag( capitalize_if_v2('pp_gipaw_vlocal') )
call add_attr( 'size', upf%mesh )
CALL xmlw_writetag( capitalize_if_v2('pp_gipaw_vlocal_ae'), &
upf%gipaw_vlocal_ae(1:upf%mesh), 'size', i2c(upf%mesh) )
upf%gipaw_vlocal_ae(1:upf%mesh) )
call add_attr( 'size', upf%mesh )
CALL xmlw_writetag( capitalize_if_v2('pp_gipaw_vlocal_ps'), &
upf%gipaw_vlocal_ps(1:upf%mesh), 'size', i2c(upf%mesh) )
upf%gipaw_vlocal_ps(1:upf%mesh) )
CALL xmlw_closetag ()
END IF
CALL xmlw_closetag () ! end pp_gipaw

142
upflib/xmltools.f90
View File

@ -30,6 +30,7 @@ MODULE xmltools
!
PRIVATE
PUBLIC :: xml_openfile, xml_closefile
PUBLIC :: add_attr
PUBLIC :: xmlw_writetag, xmlw_opentag, xmlw_closetag
PUBLIC :: xml_protect
PUBLIC :: i2c, l2c, r2c
@ -47,6 +48,10 @@ MODULE xmltools
INTERFACE get_attr
MODULE PROCEDURE get_i_attr, get_l_attr, get_r_attr, get_c_attr
END INTERFACE get_attr
INTERFACE add_attr
MODULE PROCEDURE add_i_attr, add_l_attr, add_r_attr, add_c_attr
END INTERFACE add_attr
CONTAINS
@ -152,6 +157,49 @@ CONTAINS
!
END SUBROUTINE get_c_attr
!
SUBROUTINE add_i_attr ( attrname, attrval_i )
!
IMPLICIT NONE
CHARACTER(LEN=*), INTENT(IN) :: attrname
INTEGER, INTENT(IN) :: attrval_i
!
CALL add_c_attr ( attrname, i2c(attrval_i) )
!
END SUBROUTINE add_i_attr
!
SUBROUTINE add_l_attr ( attrname, attrval_l )
!
IMPLICIT NONE
CHARACTER(LEN=*), INTENT(IN) :: attrname
LOGICAL, INTENT(IN) :: attrval_l
!
CALL add_c_attr ( attrname, l2c(attrval_l) )
!
END SUBROUTINE add_l_attr
!
SUBROUTINE add_r_attr ( attrname, attrval_r )
!
IMPLICIT NONE
CHARACTER(LEN=*), INTENT(IN) :: attrname
REAL(dp), INTENT(IN) :: attrval_r
!
CALL add_c_attr ( attrname, r2c(attrval_r) )
!
END SUBROUTINE add_r_attr
!
SUBROUTINE add_c_attr ( attrname, attrval_c )
!
IMPLICIT NONE
CHARACTER(LEN=*), INTENT(IN) :: attrname, attrval_c
!
IF ( .NOT. ALLOCATED(attrlist) ) THEN
attrlist = ' '//TRIM(attrname)//'="'//TRIM(attrval_c)//'"'
ELSE
attrlist = attrlist // ' ' // TRIM(attrname)//'="'//TRIM(attrval_c)//'"'
END IF
!
END SUBROUTINE add_c_attr
!
FUNCTION xml_openfile ( filexml ) RESULT (iun)
!
! returns on output the opened unit number if opened successfully
@ -166,6 +214,8 @@ CONTAINS
xmlunit = iun
nlevel = 0
open_tags(nlevel) = 'root'
if ( allocated(attrlist) ) DEALLOCATE ( attrlist)
if ( allocated(attrvals) ) DEALLOCATE ( attrvals)
!
END FUNCTION xml_openfile
!
@ -181,11 +231,9 @@ CONTAINS
!
END SUBROUTINE xml_closefile
!
SUBROUTINE xmlw_opentag (name, attrlist, attrvals, ierr )
SUBROUTINE xmlw_opentag (name, ierr )
! On input:
! name required, character: tag name
! attrlist optional, character: list of comma-separated attributes
! attrvals optional, character: list of comma-separated attrbute values
! On output: the tag is left open, ready for addition of data -
! the tag must be subsequently closed with close_xml_tag
! If ierr is present, the following value is returned:
@ -197,14 +245,12 @@ CONTAINS
! If absent, the above error messages are printed.
!
CHARACTER(LEN=*), INTENT(IN) :: name
CHARACTER(LEN=*), INTENT(IN), OPTIONAL :: attrlist
CHARACTER(LEN=*), INTENT(IN), OPTIONAL :: attrvals
INTEGER, INTENT(OUT),OPTIONAL :: ierr
!
INTEGER :: ier_
CHARACTER(LEN=1) :: tag_end='>'
!
ier_ = write_tag_and_attr (name, attrlist, attrvals )
ier_ = write_tag_and_attr (name)
IF ( ier_ < 0 ) ier_ = 0
! complete tag, leaving it open for further data
WRITE (xmlunit, "(A1)", ERR=100) tag_end
@ -217,7 +263,7 @@ CONTAINS
!
END SUBROUTINE xmlw_opentag
SUBROUTINE writetag_c (name, cval, attrlist, attrvals, ierr )
SUBROUTINE writetag_c (name, cval, ierr )
! On input, same as xmlw_opentag, plus:
! cval character, value of the tag.
! If cval=' ' write <name attr1="val1" attr2="val2" ... />
@ -228,8 +274,6 @@ CONTAINS
!
CHARACTER(LEN=*), INTENT(IN) :: name
CHARACTER(LEN=*), INTENT(IN) :: cval
CHARACTER(LEN=*), INTENT(IN), OPTIONAL :: attrlist
CHARACTER(LEN=*), INTENT(IN), OPTIONAL :: attrvals
INTEGER, INTENT(OUT),OPTIONAL :: ierr
!
INTEGER :: ier_
@ -237,9 +281,9 @@ CONTAINS
!
is_proc = (LEN_TRIM(cval) == 1 .AND. cval(1:1) == '?')
IF (is_proc) THEN
ier_ = write_tag_and_attr ( '?'//name, attrlist, attrvals)
ier_ = write_tag_and_attr ( '?'//name )
ELSE
ier_ = write_tag_and_attr ( name, attrlist, attrvals)
ier_ = write_tag_and_attr ( name )
END IF
IF ( ier_ > 0 ) GO TO 10
!
@ -268,69 +312,59 @@ CONTAINS
!
END SUBROUTINE writetag_c
!
SUBROUTINE writetag_i (name, ival, attrlist, attrvals, ierr )
SUBROUTINE writetag_i (name, ival, ierr )
!
! As writetag_c, for integer value
!
CHARACTER(LEN=*), INTENT(IN) :: name
INTEGER, INTENT(IN) :: ival
CHARACTER(LEN=*), INTENT(IN), OPTIONAL :: attrlist
CHARACTER(LEN=*), INTENT(IN), OPTIONAL :: attrvals
INTEGER, INTENT(OUT),OPTIONAL :: ierr
!
CALL writetag_c (name, i2c(ival), attrlist, attrvals, ierr )
CALL writetag_c (name, i2c(ival), ierr )
!
END SUBROUTINE writetag_i
!
SUBROUTINE writetag_l (name, lval, attrlist, attrvals, ierr )
SUBROUTINE writetag_l (name, lval, ierr )
!
! As writetag_c, for logical value
!
CHARACTER(LEN=*), INTENT(IN) :: name
LOGICAL, INTENT(IN) :: lval
CHARACTER(LEN=*), INTENT(IN), OPTIONAL :: attrlist
CHARACTER(LEN=*), INTENT(IN), OPTIONAL :: attrvals
INTEGER, INTENT(OUT),OPTIONAL :: ierr
!
CALL writetag_c (name, l2c(lval), attrlist, attrvals, ierr )
CALL writetag_c (name, l2c(lval), ierr )
!
END SUBROUTINE writetag_l
!
SUBROUTINE writetag_r (name, rval, attrlist, attrvals, ierr )
SUBROUTINE writetag_r (name, rval, ierr )
!
! As writetag_c, for real value
!
CHARACTER(LEN=*), INTENT(IN) :: name
REAL(dp), INTENT(IN) :: rval
CHARACTER(LEN=*), INTENT(IN), OPTIONAL :: attrlist
CHARACTER(LEN=*), INTENT(IN), OPTIONAL :: attrvals
INTEGER, INTENT(OUT),OPTIONAL :: ierr
!
CALL writetag_c (name, r2c(rval), attrlist, attrvals, ierr )
CALL writetag_c (name, r2c(rval), ierr )
!
END SUBROUTINE writetag_r
!
SUBROUTINE writetag_rv (name, rval, attrlist, attrvals, ierr )
SUBROUTINE writetag_rv (name, rval, ierr )
!
! As writetag_c, for an array of real values
!
CHARACTER(LEN=*), INTENT(IN) :: name
REAL(dp), INTENT(IN) :: rval(:)
CHARACTER(LEN=*), INTENT(IN), OPTIONAL :: attrlist
CHARACTER(LEN=*), INTENT(IN), OPTIONAL :: attrvals
INTEGER, INTENT(OUT),OPTIONAL :: ierr
!
CALL xmlw_opentag (name, attrlist, attrvals, ierr )
CALL xmlw_opentag (name, ierr )
WRITE( xmlunit, *) rval
CALL xmlw_closetag ( )
!
END SUBROUTINE writetag_rv
FUNCTION write_tag_and_attr (name, attrlist, attrvals) RESULT (ierr)
FUNCTION write_tag_and_attr (name) RESULT (ierr)
!
CHARACTER(LEN=*), INTENT(IN) :: name
CHARACTER(LEN=*), INTENT(IN), OPTIONAL :: attrlist
CHARACTER(LEN=*), INTENT(IN), OPTIONAL :: attrvals
INTEGER :: ierr
!
LOGICAL :: have_list, have_vals
@ -360,49 +394,10 @@ CONTAINS
! attributes (if present)
!
ierr = 10
have_list = PRESENT(attrlist)
have_vals = PRESENT(attrvals)
! return with error code
IF ( ( have_list .AND. .NOT. have_vals ) .OR. &
( have_vals .AND. .NOT. have_list ) ) RETURN
IF ( have_list .AND. have_vals ) THEN
!
la=len_trim(attrlist)
lv=len_trim(attrvals)
! skip initial white spaces. Alternatively:
! n1a=1; do while (attrlist(n1a:n1a) == ' '); n1a=n1a+1; end do
do n1a = 1, la
if ( attrlist(n1a:n1a) /= ' ' ) exit
end do
do n1v = 1, lv
if ( attrvals(n1v:n1v) /= ' ' ) exit
end do
do while ( (n1a <= la) .AND. (n1v <= lv) )
!
! comma is the separator
!
n2a = INDEX( attrlist(n1a:), ',' )
n2v = INDEX( attrvals(n1v:), ',' )
! mismatch between the number of attributes and of values:
! return with error code
IF ( ( n2a == 0 .and. n2v /= 0 ) .or. &
( n2a /= 0 .and. n2v == 0 ) ) RETURN
!
IF ( ( n2a == 0 .and. n2v == 0 ) ) THEN
! last attribute and respective value
WRITE (xmlunit, "(' ',A,'=""',A,'""')", ADVANCE='no', ERR=10) &
attrlist(n1a:la), attrvals(n1v:lv)
EXIT
ELSE
WRITE (xmlunit, "(' ',A,'=""',A,'""')", ADVANCE='no', ERR=10) &
attrlist(n1a:n1a+n2a-2), attrvals(n1v:n1v+n2v-2)
n1a = n1a+n2a
n1v = n1v+n2v
END IF
!
END DO
!
END IF
if ( allocated (attrlist) ) then
WRITE (xmlunit, "(A)", ADVANCE='no', ERR=10) attrlist
deallocate (attrlist)
end if
! normal exit here
ierr = 0
10 RETURN
@ -436,6 +431,7 @@ CONTAINS
END IF
print '("closed at level ",i1," tag ",A)', nlevel, trim(open_tags(nlevel))
nlevel = nlevel-1
!
END SUBROUTINE xmlw_closetag
!
!--------------------------------------------------------