mirror of https://gitlab.com/QEF/q-e.git
63 lines
3.0 KiB
Fortran
63 lines
3.0 KiB
Fortran
!
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! Copyright (C) 2008-2012 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_module
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!-----------------------------------------------------
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!! this module collects the interfaces for the subroutines
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!! writing pseudopotential usin XML.
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!! write_upf_v2 (xf, upf, conf, u_input) writes using UPF v2.1 format
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!! write_upf_schema(xf, upf, conf, u_input) writes according to qe_pseudo schema
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!! *xf* is a xmlf_f derived type from FoX library: is the xml file descriptor, it must be initialized with
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!! xml_OpenFile before calling the routine, the file is closed before inside write_upf routines.
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!! *upf* is pseudo_upf derived type from qe Module pseudo_types: stores the whole pseudo data set
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!! *conf* (optional) is a pseudo_conf derived type from qe Module pseudo_types: stores the info about
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!! the configuration used to generate the pseudo.
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!! *u_input* is the Fortran unit number pointing to the input file of the pseudo creation program
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USE write_upf_v2_module, ONLY: write_upf_v2
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USE write_upf_schema_module, ONLY: write_upf_schema
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PUBLIC
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CONTAINS
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SUBROUTINE write_upf(filename, upf, schema , conf, u_input)
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!! this routine writes an upf file with name = filename using
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!! data contained in pseudo_upf structure upf
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!! if schema = 'qe_pp' the new qe_pp schema the old upf v2.1 is used
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!! otherwise
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USE FoX_wxml
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USE pseudo_types, ONLY: pseudo_upf, pseudo_config
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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=*),OPTIONAL,INTENT(IN) :: 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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TYPE(xmlf_t) :: xf_desc
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CHARACTER(LEN=10) :: schema_
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!
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CALL xml_OpenFile (filename = TRIM(filename), XF = xf_desc, UNIT = 2, PRETTY_PRINT =.true., &
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REPLACE = .true., NAMESPACE = .true. )
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IF ( PRESENT(schema )) schema_ = TRIM(schema)
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SELECT CASE (TRIM(schema_))
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CASE ('qe_pp', 'QE_PP')
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CALL write_upf_schema(xf_desc, upf = upf, CONF = conf, U_INPUT = u_input)
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CASE ('V2', 'v2' ,'upf', 'UPF')
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CALL write_upf_v2(xf_desc,upf=upf, CONF = conf, U_INPUT = u_input)
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END SELECT
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END SUBROUTINE write_upf
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END MODULE write_upf_module
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