mirror of https://gitlab.com/QEF/q-e.git
897 lines
32 KiB
Fortran
897 lines
32 KiB
Fortran
!
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! Copyright (C) 2020 Quantum ESPRESSO group
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! This file is distributed under the terms of the
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! GNU General Public License. See the file `License'
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! in the root directory of the present distribution,
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! or http://www.gnu.org/copyleft/gpl.txt .
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!
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!--------------------------------------------------------
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MODULE write_upf_new
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!-----------------------------------------------------
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!! this module contains the simplified code for writing
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!! pseudopotential files in either UPF v.2 or xml
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!
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USE xmltools
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USE upf_kinds, ONLY: dp
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USE pseudo_types, ONLY: pseudo_upf, pseudo_config
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!
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LOGICAL :: v2
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!! true if UPF v.2 version, false if new UPF with xml schema
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INTEGER :: iun
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!! unit for writing data
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PRIVATE
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PUBLIC :: write_upf
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!
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CONTAINS
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SUBROUTINE write_upf ( filename, upf, schema, conf, u_input)
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!
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IMPLICIT NONE
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CHARACTER(LEN=*),INTENT(IN) :: filename
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!! name of the output file
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TYPE(pseudo_upf),INTENT(IN) :: upf
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!! pseudo_upf structure containing all the pseudo data
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CHARACTER(LEN=*),INTENT(IN), OPTIONAL :: schema
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!! optional, character flag which selects what schema will be used on writing
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TYPE(pseudo_config), OPTIONAL, INTENT(IN) :: conf
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!! optional, pseudo_conf data structure containing the atomic configuration used
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!! to generate the pseudo
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INTEGER,OPTIONAL :: u_input
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!! optional: unit of stdin for the generation program, used to write the
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!! generation input in the upf file
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!
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CHARACTER(LEN=5) :: schema_='qe_pp'
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CHARACTER(LEN=*), PARAMETER :: QE_PP_URI = &
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"http://www.quantum-espresso.org/ns/qes/qe_pp-1.0", &
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XSI = "http://www.w3.org/2001/XMLSchema-instance", &
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XSD_VERSION = "QE_PP-1.0"
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!
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IF ( PRESENT(schema) ) schema_ = schema
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SELECT CASE (TRIM(schema_))
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CASE ('qe_pp', 'QE_PP')
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v2 = .false.
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CASE ('V2', 'v2' ,'upf', 'UPF')
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v2 = .true.
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END SELECT
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!
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iun = xml_open_file ( filename )
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IF ( iun == -1 ) CALL upf_error('write_upf', 'cannot open file',1)
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!
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! The starting line, header and info sections differ a lot
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! between UPF v.2 and UPF with schema so we call different routines
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!
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IF ( v2 ) THEN
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!
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CALL add_attr ('version', upf%nv )
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CALL xmlw_opentag ( 'UPF')
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!
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! pp_info
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!
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CALL write_pp_info_v2 ( upf, conf, u_input )
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!
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! pp_header
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!
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CALL write_pp_header_v2 ( upf )
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!
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ELSE
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!
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call add_attr( 'version','1.0')
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call add_attr( 'encoding','UTF-8')
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CALL xmlw_writetag ( 'xml', '?' )
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call add_attr( 'xsi:schemalocation', QE_PP_URI//' '//QE_PP_URI//'.xsd')
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call add_attr( 'xmlns:xsi',XSI)
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call add_attr( 'xmlns:qe_pp', QE_PP_URI)
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CALL xmlw_opentag ( 'qe_pp:pseudo' )
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CALL xmlw_writetag ( 'xsd_version', XSD_VERSION )
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!
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! pp_info
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!
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CALL write_pp_info_schema ( upf, conf, u_input )
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!
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! pp_header
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!
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CALL write_pp_header_schema ( upf )
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!
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END IF
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!
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! From here on the format of v2 and schema do not differ much:
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! the most frequent difference is capitalization of tags
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! (see function capitalize_if_v2)
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!
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CALL write_pp_mesh ( upf )
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!
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IF( upf%nlcc ) THEN
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CALL add_attr( 'size', upf%mesh )
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CALL xmlw_writetag(capitalize_if_v2('pp_nlcc'), upf%rho_atc(1:upf%mesh))
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END IF
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IF( .NOT. upf%tcoulombp ) THEN
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CALL add_attr( 'size', upf%mesh )
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CALL xmlw_writetag( capitalize_if_v2('pp_local'), upf%vloc(1:upf%mesh))
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END IF
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!
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CALL write_pp_semilocal ( upf )
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!
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CALL write_pp_nonlocal ( upf )
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!
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CALL write_pp_pswfc ( upf )
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!
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CALL write_pp_full_wfc ( upf )
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!
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CALL add_attr( 'size', upf%mesh )
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CALL xmlw_writetag( capitalize_if_v2('pp_rhoatom'), upf%rho_at(1:upf%mesh))
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!
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CALL write_pp_spinorb ( upf )
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!
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CALL write_pp_paw ( upf )
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!
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CALL write_pp_gipaw ( upf )
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!
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! close initial tag, qe_pp:pseudo or UPF
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!
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CALL xmlw_closetag ( )
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!
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CALL xml_closefile ( )
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!
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RETURN
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!
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END SUBROUTINE write_upf
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!
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FUNCTION capitalize_if_v2 ( strin ) RESULT ( strout )
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!
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! returns a capitalized string for UPF v.2, the same string otherwise
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! (UPF v.2 uses capitalized tags, UPF with schema use lowercase)
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!
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USE upf_utils, ONLY: capital
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IMPLICIT NONE
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CHARACTER(LEN=*) :: strin
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!
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INTEGER :: n
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CHARACTER(LEN=:), ALLOCATABLE :: strout
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!
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IF ( v2 ) THEN
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strout = ''
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DO n = 1,LEN_TRIM(strin)
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strout = strout // capital(strin(n:n))
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END DO
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ELSE
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strout = TRIM(strin)
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END IF
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!
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END FUNCTION capitalize_if_v2
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!
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!--------------------------------------------------------
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SUBROUTINE write_pp_info_schema ( upf, conf, u_input )
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!--------------------------------------------------------
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!
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IMPLICIT NONE
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TYPE(pseudo_upf),INTENT(IN) :: upf ! the pseudo data
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! optional: configuration used to generate the pseudopotential
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TYPE(pseudo_config), OPTIONAL, INTENT(IN) :: conf
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! optional: unit pointing to input file containing generation data
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INTEGER, OPTIONAL, INTENT(IN):: u_input
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!
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#include "qe_version.h"
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INTEGER :: nw, nb
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!
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CALL xmlw_opentag ( 'pp_info' )
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CALL xmlw_writetag ( 'generated', xml_protect(upf%generated) )
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CALL add_attr( 'NAME', 'QE Atomic Code' )
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CALL add_attr( 'VERSION', version_number )
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CALL xmlw_writetag ( 'creator', xml_protect(upf%author) )
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CALL add_attr( 'DATE', upf%date )
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CALL xmlw_writetag ( 'created', '' )
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!
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IF ( PRESENT(u_input) ) CALL copy_input_data ( u_input )
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!
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CALL xmlw_writetag ( 'type', upf%typ )
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IF (TRIM(upf%rel)=='full' .OR. TRIM(upf%rel)=='scalar' ) THEN
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CALL xmlw_writetag ( 'relativistic_effects', upf%rel )
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ELSE
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CALL xmlw_writetag ( 'relativistic_effects', 'none' )
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ENDIF
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CALL xmlw_writetag ( 'element', upf%psd )
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CALL xmlw_writetag ( 'functional', upf%dft )
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CALL add_attr( 'ecutwfc', upf%ecutwfc )
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IF (upf%tpawp .OR. upf%tvanp ) THEN
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CALL add_attr( 'ecutrho', upf%ecutrho )
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CALL xmlw_writetag ( 'suggested_basis', '' )
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ELSE
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CALL xmlw_writetag ( 'suggested_basis', '' )
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END IF
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DO nw =1, upf%nwfc
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IF( upf%oc(nw) >= 0.0_dp) THEN
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CALL add_attr( 'nl', upf%els(nw) )
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CALL add_attr( 'pn', upf%nchi(nw) )
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CALL add_attr( 'l', upf%lchi(nw) )
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CALL xmlw_opentag ( "valence_orbital" )
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CALL xmlw_writetag ( "occupation", upf%oc(nw) )
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CALL xmlw_writetag ( "Rcut", upf%rcut_chi(nw) )
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IF (upf%rcutus_chi(nw) > 0.0_dp) &
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CALL xmlw_writetag ( "RcutUS", upf%rcutus_chi(nw) )
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CALL xmlw_writetag ( "Epseu", upf%epseu(nw) )
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CALL xmlw_closetag ( )
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END IF
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END DO
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IF( present(conf) ) THEN
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CALL xmlw_opentag ( "generation_configuration" )
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DO nb = 1,conf%nwfs
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WRITE(iun, '(4x,a2,2i3,f6.2,2f11.3,1f13.6)') &
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conf%els(nb), conf%nns(nb), &
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conf%lls(nb), conf%ocs(nb), conf%rcut(nb), &
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conf%rcutus(nb), conf%enls(nb)
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ENDDO
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WRITE(iun,'(4x,2a)') 'Pseudization used: ',TRIM(conf%pseud)
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CALL xmlw_closetag ( )
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ENDIF
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IF( TRIM(upf%comment) /= ' ') &
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WRITE(iun,'("<!--",a,"-->")') TRIM(upf%comment)
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CALL xmlw_closetag ( ) ! end pp_info
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!
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END SUBROUTINE write_pp_info_schema
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!
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!--------------------------------------------------------
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SUBROUTINE write_pp_header_schema ( upf )
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!--------------------------------------------------------
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!
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TYPE(pseudo_upf),INTENT(IN) :: upf ! the pseudo data
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!
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CALL xmlw_opentag ( 'pp_header')
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CALL xmlw_writetag( 'element', upf%psd )
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CALL xmlw_writetag( 'z_valence', upf%zp )
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CALL xmlw_writetag( 'type', upf%typ )
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CALL xmlw_writetag( 'functional', upf%dft )
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CALL xmlw_writetag( 'relativistic', upf%rel )
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CALL xmlw_writetag( 'is_ultrasoft', upf%tvanp )
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CALL xmlw_writetag( 'is_paw', upf%tpawp )
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CALL xmlw_writetag( 'is_coulomb', upf%tcoulombp )
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CALL xmlw_writetag( 'has_so', upf%has_so )
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CALL xmlw_writetag( 'has_wfc', upf%has_wfc )
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CALL xmlw_writetag( 'has_gipaw', upf%has_gipaw )
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CALL xmlw_writetag( 'paw_as_gipaw', upf%paw_as_gipaw)
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CALL xmlw_writetag( 'core_correction', upf%nlcc)
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CALL xmlw_writetag( 'total_psenergy', upf%etotps )
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CALL xmlw_writetag( 'wfc_cutoff', upf%ecutwfc )
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CALL xmlw_writetag( 'rho_cutoff', upf%ecutrho )
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CALL xmlw_writetag( 'l_max', upf%lmax )
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CALL xmlw_writetag( 'l_max_rho', upf%lmax_rho )
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CALL xmlw_writetag( 'l_local', upf%lloc )
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CALL xmlw_writetag( 'mesh_size', upf%mesh )
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CALL xmlw_writetag( 'number_of_wfc', upf%nwfc )
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CALL xmlw_writetag( 'number_of_proj', upf%nbeta )
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CALL xmlw_closetag( ) ! end pp_header
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!
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END SUBROUTINE write_pp_header_schema
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!
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!--------------------------------------------------------
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SUBROUTINE write_pp_info_v2 ( upf, conf, u_input )
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!--------------------------------------------------------
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!
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IMPLICIT NONE
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TYPE(pseudo_upf),INTENT(IN) :: upf ! the pseudo data
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! optional: configuration used to generate the pseudopotential
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TYPE(pseudo_config), OPTIONAL, INTENT(IN) :: conf
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! optional: unit pointing to input file containing generation data
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INTEGER, OPTIONAL, INTENT(IN):: u_input
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!
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INTEGER :: nw, nb
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CALL xmlw_opentag ( 'PP_INFO' )
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WRITE(iun,'(4x,a)') TRIM(upf%generated)
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WRITE(iun,'(4x,a)') 'Author: '//TRIM(upf%author)
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WRITE(iun,'(4x,a)') 'Generation date: '//TRIM(upf%date)
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WRITE(iun,'(4x,a)') 'Pseudopotential type: '//TRIM(upf%typ)
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WRITE(iun,'(4x,a)') 'Element: '//TRIM(upf%psd)
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WRITE(iun,'(4x,a)') 'Functional: '//TRIM(upf%dft)
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!
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! Cutoff Information
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WRITE(iun,'(4x,a,f5.0,a)') &
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'Suggested minimum cutoff for wavefunctions:',upf%ecutwfc,' Ry'
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WRITE(iun, '(4x,a,f5.0,a)') &
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'Suggested minimum cutoff for charge density:',upf%ecutrho,' Ry'
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! Write relativistic information
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IF (TRIM(upf%rel)=='full') THEN
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WRITE(iun, '(4x,a)') &
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"The Pseudo was generated with a Fully-Relativistic Calculation"
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ELSE IF (TRIM(upf%rel)=='scalar') THEN
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WRITE(iun, '(4x,a)') &
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"The Pseudo was generated with a Scalar-Relativistic Calculation"
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ELSE
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WRITE(iun, '(4x,a)') &
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"The Pseudo was generated with a Non-Relativistic Calculation"
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ENDIF
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!
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! Write local potential information
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IF (upf%lloc >= 0 ) THEN
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WRITE(iun, '(4x,a,i3,f9.4)') &
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"L component and cutoff radius for Local Potential:", upf%lloc, upf%rcloc
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ELSE IF (upf%lloc == -1 ) THEN
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WRITE(iun, '(4x,a,f9.4)') &
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"Local Potential by smoothing AE potential with Bessel fncs, cutoff radius:", upf%rcloc
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ELSE IF (upf%lloc == -2 ) THEN
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WRITE(iun, '(4x,a,f9.4)') &
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"Local Potential according to Troullier-Martins recipe, cutoff radius:", upf%rcloc
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ELSE
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WRITE(iun, '(4x,a,i3,f9.4)') &
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"Local Potential: unknown format, L component and cutoff radius:",upf%lloc, upf%rcloc
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ENDIF
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!
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IF (upf%has_so) WRITE(iun, '(4x,a,i3,f9.4)') &
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"Pseudopotential contains additional information for spin-orbit calculations."
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IF (upf%has_gipaw) WRITE(iun, '(4x,a,i3,f9.4)') &
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"Pseudopotential contains additional information for GIPAW reconstruction."
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!
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! Write valence orbitals information
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WRITE(iun, '(4x,a)') 'Valence configuration: '
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WRITE(iun, '(4x,a2,2a3,a6,2a11,1a13)') &
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"nl"," pn", "l", "occ", "Rcut", "Rcut US", "E pseu"
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DO nb = 1, upf%nwfc
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IF(upf%oc(nb) >= 0._dp) THEN
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WRITE(iun, '(4x,a2,2i3,f6.2,2f11.3,1f13.6)') &
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upf%els(nb), upf%nchi(nb), &
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upf%lchi(nb), upf%oc(nb), upf%rcut_chi(nb), &
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upf%rcutus_chi(nb), upf%epseu(nb)
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ENDIF
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END DO
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IF( present(conf) ) THEN
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WRITE(iun, '(4x,a)') 'Generation configuration:'
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DO nb = 1,conf%nwfs
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WRITE(iun, '(4x,a2,2i3,f6.2,2f11.3,1f13.6)') &
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conf%els(nb), conf%nns(nb), &
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conf%lls(nb), conf%ocs(nb), conf%rcut(nb), &
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conf%rcutus(nb), conf%enls(nb)
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ENDDO
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WRITE(iun,'(4x,2a)') 'Pseudization used: ',TRIM(conf%pseud)
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ELSE
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WRITE(iun, '(4x,a)') 'Generation configuration: not available.'
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ENDIF
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IF(TRIM(upf%comment) /= ' ') WRITE(iun, '(4x,"Comment:",2x,a)') &
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xml_protect(TRIM(upf%comment))
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!
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IF ( PRESENT(u_input) ) CALL copy_input_data ( u_input )
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!
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! end PP_INFO
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!
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CALL xmlw_closetag ( )
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WRITE(iun, '(" <!-- END OF HUMAN READABLE SECTION -->")')
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!
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END SUBROUTINE write_pp_info_v2
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!
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!--------------------------------------------------------
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SUBROUTINE write_pp_header_v2 ( upf )
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!--------------------------------------------------------
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!
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IMPLICIT NONE
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TYPE(pseudo_upf),INTENT(IN) :: upf ! the pseudo data
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!
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call add_attr("generated", xml_protect(upf%generated) )
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call add_attr("author", xml_protect(upf%author) )
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call add_attr("date", upf%date )
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call add_attr("comment", xml_protect(upf%comment) )
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call add_attr("element", upf%psd )
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call add_attr("pseudo_type", upf%typ )
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call add_attr("relativistic", upf%rel )
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call add_attr("is_ultrasoft", upf%tvanp )
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call add_attr("is_paw", upf%tpawp )
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call add_attr("is_coulomb", upf%tcoulombp )
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call add_attr("has_so", upf%has_so )
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call add_attr("has_wfc", upf%has_wfc )
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call add_attr("has_gipaw", upf%has_gipaw )
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call add_attr("paw_as_gipaw", upf%paw_as_gipaw )
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call add_attr("core_correction", upf%nlcc )
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call add_attr("functional", upf%dft )
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call add_attr("z_valence", upf%zp )
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call add_attr("total_psenergy", upf%etotps )
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call add_attr("wfc_cutoff", upf%ecutwfc )
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call add_attr("rho_cutoff", upf%ecutrho )
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call add_attr("l_max", upf%lmax )
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call add_attr("l_max_rho", upf%lmax_rho )
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call add_attr("l_local", upf%lloc )
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call add_attr("mesh_size", upf%mesh )
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call add_attr("number_of_wfc", upf%nwfc )
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call add_attr("number_of_proj", upf%nbeta )
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!
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CALL xmlw_writetag ( "PP_HEADER", '')
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!
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END SUBROUTINE write_pp_header_v2
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!
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!--------------------------------------------------------
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SUBROUTINE copy_input_data ( u_input )
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!--------------------------------------------------------
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!
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IMPLICIT NONE
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INTEGER, INTENT(IN) :: u_input
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CHARACTER(len=256) :: line
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LOGICAL :: opnd
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!
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! copy content of input file used in pseudopotential generation
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!
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INQUIRE (unit=u_input, opened=opnd)
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IF (opnd) THEN
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IF ( v2 ) THEN
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CALL xmlw_opentag ( 'PP_INPUTFILE' )
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ELSE
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CALL add_attr ('program', 'ld1.x' )
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CALL xmlw_opentag ( 'input' )
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END IF
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REWIND (unit=u_input)
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read_write_loop: DO
|
|
READ (u_input, '(A)',end=20,err=25) line
|
|
WRITE (iun, '(A)') xml_protect(line)
|
|
CYCLE read_write_loop
|
|
25 CALL upf_error('write_upf::write_inputfile', 'problem writing input data',-1)
|
|
20 EXIT read_write_loop
|
|
END DO read_write_loop
|
|
ELSE
|
|
CALL upf_error('write_upf::write_inputfile', 'input file not open',-1)
|
|
END IF
|
|
CALL xmlw_closetag ( ) ! 'input'
|
|
!
|
|
END SUBROUTINE copy_input_data
|
|
!
|
|
!--------------------------------------------------------
|
|
SUBROUTINE write_pp_mesh ( upf )
|
|
!--------------------------------------------------------
|
|
!
|
|
IMPLICIT NONE
|
|
TYPE(pseudo_upf),INTENT(IN) :: upf ! the pseudo data
|
|
!
|
|
IF ( upf%dx > 0.d0) THEN
|
|
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') )
|
|
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) )
|
|
!
|
|
CALL xmlw_closetag( ) ! end pp_mesh
|
|
!
|
|
END SUBROUTINE write_pp_mesh
|
|
!
|
|
!--------------------------------------------------------
|
|
SUBROUTINE write_pp_semilocal ( upf )
|
|
!--------------------------------------------------------
|
|
!
|
|
IMPLICIT NONE
|
|
TYPE(pseudo_upf),INTENT(IN) :: upf ! the pseudo data
|
|
!
|
|
INTEGER :: nb, ind, l
|
|
CHARACTER(LEN=8) :: tag
|
|
!
|
|
IF ( upf%typ == "SL" ) THEN
|
|
CALL xmlw_opentag( capitalize_if_v2('pp_semilocal') )
|
|
!
|
|
DO nb = 1,upf%nbeta
|
|
l = upf%lll(nb)
|
|
ind = 1
|
|
IF ( upf%has_so ) THEN
|
|
IF ( l > 0 .AND. ABS(upf%jjj(nb)-l-0.5_dp) < 0.001_dp ) ind = 2
|
|
END IF
|
|
IF ( v2 ) THEN
|
|
tag = 'PP_VNL.'//i2c(ind)
|
|
ELSE
|
|
tag = 'vnl'
|
|
END IF
|
|
CALL add_attr( 'l', l )
|
|
IF ( upf%has_so ) THEN
|
|
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) )
|
|
END IF
|
|
END DO
|
|
CALL xmlw_closetag( ) ! end pp_semilocal
|
|
END IF
|
|
!
|
|
END SUBROUTINE write_pp_semilocal
|
|
!
|
|
!--------------------------------------------------------
|
|
SUBROUTINE write_pp_nonlocal ( upf )
|
|
!--------------------------------------------------------
|
|
!
|
|
IMPLICIT NONE
|
|
TYPE(pseudo_upf),INTENT(IN) :: upf ! the pseudo data
|
|
!
|
|
LOGICAL :: isnull
|
|
INTEGER :: nb, ind, l, ln, lm, mb, nmb
|
|
CHARACTER(LEN=15) :: tag
|
|
!
|
|
CALL xmlw_opentag( capitalize_if_v2('pp_nonlocal') )
|
|
!
|
|
DO nb = 1,upf%nbeta
|
|
!
|
|
IF ( v2 ) THEN
|
|
tag = 'PP_BETA.'//i2c(nb)
|
|
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 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) )
|
|
END IF
|
|
END DO
|
|
!
|
|
! pp_dij (D_lm matrix)
|
|
!
|
|
call add_attr( 'columns', upf%nbeta )
|
|
call add_attr( 'rows', upf%nbeta )
|
|
CALL xmlw_opentag( capitalize_if_v2 ('pp_dij') )
|
|
DO nb = 1,upf%nbeta
|
|
WRITE(iun,*) upf%dion(1:upf%nbeta,nb)
|
|
END DO
|
|
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 ( .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 add_attr( 'size', nb )
|
|
CALL xmlw_opentag( capitalize_if_v2('pp_q') )
|
|
DO nb = 1,upf%nbeta
|
|
WRITE(iun,*) upf%qqq(1:upf%nbeta,nb)
|
|
END DO
|
|
CALL xmlw_closetag( )
|
|
!
|
|
IF ( upf%tpawp ) THEN
|
|
WRITE(iun,"('<!--augmentation charge multipoles ( only for PAW) ',/,&
|
|
& 'multipole array dims = (nbeta,nbeta,2*lmax+1)-->')")
|
|
call add_attr( 'nbeta', upf%nbeta )
|
|
call add_attr( 'lmax', upf%lmax )
|
|
CALL xmlw_opentag( capitalize_if_v2('pp_multipoles') )
|
|
DO l = 0,2*upf%lmax
|
|
DO nb = 1,upf%nbeta
|
|
WRITE(iun,*) upf%paw%augmom(1:upf%nbeta,nb,l)
|
|
END DO
|
|
END DO
|
|
CALL xmlw_closetag ()
|
|
ENDIF
|
|
!
|
|
END IF
|
|
!
|
|
! Write polinomial coefficients for Q_ij expansion at small radius
|
|
IF ( v2 .AND. upf%nqf > 0) THEN
|
|
WRITE(iun,"('<!--polinomial expansion of Q_ij at small radius-->')")
|
|
CALL xmlw_opentag('PP_QFCOEF')
|
|
WRITE(iun,*) upf%qfcoef
|
|
CALL xmlw_closetag ()
|
|
CALL xmlw_opentag('PP_RINNER')
|
|
WRITE(iun,*) upf%rinner
|
|
CALL xmlw_closetag ()
|
|
ENDIF
|
|
!
|
|
IF ( upf%tpawp .or. upf%tvanp ) THEN
|
|
!
|
|
! Write augmentation charge Q_ij
|
|
!
|
|
loop_on_nb: DO nb = 1,upf%nbeta
|
|
ln = upf%lll(nb)
|
|
loop_on_mb: DO mb = nb,upf%nbeta
|
|
lm = upf%lll(mb)
|
|
nmb = mb * (mb-1) /2 + nb
|
|
IF( upf%q_with_l ) THEN
|
|
loop_on_l: DO l = abs(ln-lm),ln+lm,2 ! only even terms
|
|
isnull = .FALSE.
|
|
IF( upf%tpawp ) isnull = (abs(upf%paw%augmom(nb,mb,l)) < upf%qqq_eps)
|
|
IF(isnull) CYCLE loop_on_l
|
|
IF ( v2 ) THEN
|
|
tag = 'PP_QIJL.'//i2c(nb)//'.'//i2c(mb)//'.'//i2c(l)
|
|
ELSE
|
|
tag = 'pp_qijl'
|
|
END IF
|
|
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.
|
|
IF ( upf%tpawp ) isnull = ( abs(upf%qqq(nb,mb)) < upf%qqq_eps )
|
|
IF (isnull) CYCLE loop_on_mb
|
|
IF ( v2 ) THEN
|
|
tag = 'PP_QIJ.'//i2c(nb)//'.'//i2c(mb)
|
|
ELSE
|
|
tag = 'pp_qij'
|
|
END IF
|
|
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
|
|
ENDDO loop_on_nb
|
|
!
|
|
CALL xmlw_closetag( ) ! end pp_augmentation
|
|
!
|
|
END IF
|
|
CALL xmlw_closetag( ) ! end pp_nonlocal
|
|
!
|
|
END SUBROUTINE write_pp_nonlocal
|
|
!
|
|
!--------------------------------------------------------
|
|
SUBROUTINE write_pp_pswfc ( upf )
|
|
!--------------------------------------------------------
|
|
!
|
|
IMPLICIT NONE
|
|
TYPE(pseudo_upf),INTENT(IN) :: upf ! the pseudo data
|
|
!
|
|
INTEGER :: nw, ind, l
|
|
CHARACTER(LEN=8) :: tag
|
|
!
|
|
CALL xmlw_opentag( capitalize_if_v2('pp_pswfc') )
|
|
DO nw =1, upf%nwfc
|
|
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
|
|
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) )
|
|
END DO
|
|
CALL xmlw_closetag( ) ! end pp_pswfc
|
|
!
|
|
END SUBROUTINE write_pp_pswfc
|
|
!
|
|
!--------------------------------------------------------
|
|
SUBROUTINE write_pp_full_wfc ( upf )
|
|
!--------------------------------------------------------
|
|
!
|
|
IMPLICIT NONE
|
|
TYPE(pseudo_upf),INTENT(IN) :: upf ! the pseudo data
|
|
!
|
|
INTEGER :: nb
|
|
CHARACTER(LEN=15) :: tag
|
|
!
|
|
IF ( upf%has_wfc ) THEN
|
|
!
|
|
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
|
|
tag = 'PP_AEWFC.'//i2c(nb)
|
|
ELSE
|
|
tag = 'pp_aewfc'
|
|
END IF
|
|
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
|
|
DO nb = 1, upf%nbeta
|
|
IF ( v2 ) THEN
|
|
tag = 'PP_AEWFC_rel.'//i2c(nb)
|
|
ELSE
|
|
tag = 'pp_aewfc_rel'
|
|
END IF
|
|
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
|
|
!
|
|
DO nb = 1, upf%nbeta
|
|
IF ( v2 ) THEN
|
|
tag = 'PP_PSWFC.'//i2c(nb)
|
|
ELSE
|
|
tag = 'pp_pswfc'
|
|
END IF
|
|
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( )
|
|
!
|
|
END IF
|
|
!
|
|
END SUBROUTINE write_pp_full_wfc
|
|
!
|
|
!--------------------------------------------------------
|
|
SUBROUTINE write_pp_spinorb ( upf )
|
|
!--------------------------------------------------------
|
|
!
|
|
IMPLICIT NONE
|
|
TYPE(pseudo_upf),INTENT(IN) :: upf ! the pseudo data
|
|
INTEGER :: nw, nb
|
|
!
|
|
IF ( .NOT. v2 .OR. .NOT. upf%has_so ) RETURN
|
|
!
|
|
CALL xmlw_opentag( 'PP_SPIN_ORB' )
|
|
DO nw = 1,upf%nwfc
|
|
CALL add_attr( 'index' , nw )
|
|
CALL add_attr( 'els', upf%els(nw) )
|
|
CALL add_attr( 'nn', upf%nn(nw) )
|
|
CALL add_attr( 'lchi', upf%lchi(nw) )
|
|
CALL add_attr( 'jchi', upf%jchi(nw) )
|
|
CALL add_attr( 'oc', upf%oc(nw) )
|
|
CALL xmlw_writetag( 'PP_RELWFC.'//i2c(nw), '' )
|
|
ENDDO
|
|
!
|
|
DO nb = 1,upf%nbeta
|
|
CALL add_attr( 'index' , nb )
|
|
CALL add_attr( 'lll', upf%lll(nb) )
|
|
CALL add_attr( 'jjj', upf%jjj(nb) )
|
|
CALL xmlw_writetag( 'PP_RELBETA.'//i2c(nb), '' )
|
|
ENDDO
|
|
CALL xmlw_closetag () ! end pp_spin_orb
|
|
!
|
|
END SUBROUTINE write_pp_spinorb
|
|
!
|
|
!--------------------------------------------------------
|
|
SUBROUTINE write_pp_paw ( upf )
|
|
!--------------------------------------------------------
|
|
!
|
|
IMPLICIT NONE
|
|
TYPE(pseudo_upf),INTENT(IN) :: upf ! the pseudo data
|
|
!
|
|
IF ( upf%tpawp ) THEN
|
|
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) )
|
|
! 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) )
|
|
! 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) )
|
|
CALL xmlw_closetag () ! end pp_paw
|
|
END IF
|
|
!
|
|
END SUBROUTINE write_pp_paw
|
|
!--------------------------------------------------------
|
|
SUBROUTINE write_pp_gipaw ( upf )
|
|
!--------------------------------------------------------
|
|
!
|
|
IMPLICIT NONE
|
|
TYPE(pseudo_upf),INTENT(IN) :: upf ! the pseudo data
|
|
!
|
|
INTEGER :: nb
|
|
CHARACTER(LEN=24) :: tag
|
|
!
|
|
IF (upf%has_gipaw) THEN
|
|
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' )
|
|
ELSE
|
|
CALL xmlw_writetag('number_of_core_orbitals', upf%gipaw_ncore_orbitals )
|
|
IF ( .NOT. upf%paw_as_gipaw ) &
|
|
CALL xmlw_writetag('number_of_valence_orbitals', upf%gipaw_wfs_nchannels)
|
|
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 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) )
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END DO
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IF ( v2 ) CALL xmlw_closetag ( )
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!
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! Only core orbitals are written in the PAW as GIPAW case
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!
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IF ( .NOT. upf%paw_as_gipaw) THEN
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!
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! Write valence all-electron and pseudo orbitals
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!
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IF ( v2 ) THEN
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call add_attr( 'number_of_valence_orbitals', upf%gipaw_wfs_nchannels )
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CALL xmlw_opentag( 'PP_GIPAW_ORBITALS' )
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END IF
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DO nb = 1,upf%gipaw_wfs_nchannels
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IF ( v2 ) THEN
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tag = "PP_GIPAW_ORBITAL."//i2c(nb)
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ELSE
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tag = 'pp_gipaw_orbital'
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END IF
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call add_attr( 'index', nb )
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call add_attr( 'label', upf%gipaw_wfs_el(nb) )
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call add_attr( 'l', upf%gipaw_wfs_ll(nb) )
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call add_attr( 'cutoff_radius', upf%gipaw_wfs_rcut(nb) )
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call add_attr( 'ultrasoft_cutoff_radius', upf%gipaw_wfs_rcutus(nb) )
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CALL xmlw_opentag( tag)
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!
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call add_attr( 'size', upf%mesh )
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CALL xmlw_writetag( capitalize_if_v2('pp_gipaw_wfs_ae'), &
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upf%gipaw_wfs_ae(1:upf%mesh,nb) )
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call add_attr( 'size', upf%mesh )
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CALL xmlw_writetag( capitalize_if_v2('pp_gipaw_wfs_ps'),&
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upf%gipaw_wfs_ps(1:upf%mesh,nb) )
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CALL xmlw_closetag ()
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END DO
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IF ( v2 ) CALL xmlw_closetag( )
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!
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! Write all-electron and pseudo local potentials
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CALL xmlw_opentag( capitalize_if_v2('pp_gipaw_vlocal') )
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call add_attr( 'size', upf%mesh )
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CALL xmlw_writetag( capitalize_if_v2('pp_gipaw_vlocal_ae'), &
|
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upf%gipaw_vlocal_ae(1:upf%mesh) )
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call add_attr( 'size', upf%mesh )
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CALL xmlw_writetag( capitalize_if_v2('pp_gipaw_vlocal_ps'), &
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upf%gipaw_vlocal_ps(1:upf%mesh) )
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CALL xmlw_closetag ()
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END IF
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CALL xmlw_closetag () ! end pp_gipaw
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END IF
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!
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END SUBROUTINE write_pp_gipaw
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END MODULE write_upf_new
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