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quantum-espresso/upflib/upf.f90

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First compiling version of QE with initial "pseudolib" in upflib/. Most of the changes consist in small updates to Makefile and make.depend and in the replacement of module "parameters" with "upf_params" whenever variables lmaxx and lqmax are USEd. Routine "read_pseudo" moved back to Modules/; "simpsn" moved to upflib/; a copy of "matches" temporarily added to upflib/ Note that everything compiles (except EPW) but nothing has been tested yet!
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! Copyright (C) 2008 Quantum ESPRESSO group
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
! or http://www.gnu.org/copyleft/gpl.txt .
!
!=----------------------------------------------------------------------------=!
MODULE upf_module
!=----------------------------------------------------------------------------=!
!! author: Unknown
!! this module handles reading of unified pseudopotential format (UPF)
!! in either v1 or v2 or schema format.
!! @Note
!! 14/11/17 Pietro Delugas: new revision passed from iotk to FoX lib,
!! added support for new schema format
!
USE upf_kinds, ONLY: DP
!
IMPLICIT NONE
PRIVATE
Some simplifications "read_upf" replaced by "read_upf_new" that reads only upf v.2 and later; "read_upf_v1" opens the file internally, removed useless optional argument.
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PUBLIC :: read_ps, read_upf_new
First compiling version of QE with initial "pseudolib" in upflib/. Most of the changes consist in small updates to Makefile and make.depend and in the replacement of module "parameters" with "upf_params" whenever variables lmaxx and lqmax are USEd. Routine "read_pseudo" moved back to Modules/; "simpsn" moved to upflib/; a copy of "matches" temporarily added to upflib/ Note that everything compiles (except EPW) but nothing has been tested yet!
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!
CONTAINS
!
There was a radial grid in upf%, an additional one with more variables (of questionable usefulness) in upf%grid%, and finally another one in module atom, pointing to the former, or vice versa. The latter was set when the pseudo file were read. I don't think this makes sense, so I removed upf%grid and set up the grid in module atom after the upf variable is read. BEWARE: not sure I correctly decyphered the (il)logic of grids in atomic/src/. Additionally: fixed a few more glitches in the broadcast of upf%.
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SUBROUTINE read_ps ( filein, upf_in )
First compiling version of QE with initial "pseudolib" in upflib/. Most of the changes consist in small updates to Makefile and make.depend and in the replacement of module "parameters" with "upf_params" whenever variables lmaxx and lqmax are USEd. Routine "read_pseudo" moved back to Modules/; "simpsn" moved to upflib/; a copy of "matches" temporarily added to upflib/ Note that everything compiles (except EPW) but nothing has been tested yet!
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!
! stripped-down version of readpp in Modules/read_pseudo.f90:
! for serial execution only
!
Some simplifications "read_upf" replaced by "read_upf_new" that reads only upf v.2 and later; "read_upf_v1" opens the file internally, removed useless optional argument.
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USE read_upf_v1_module, ONLY: read_upf_v1
First compiling version of QE with initial "pseudolib" in upflib/. Most of the changes consist in small updates to Makefile and make.depend and in the replacement of module "parameters" with "upf_params" whenever variables lmaxx and lqmax are USEd. Routine "read_pseudo" moved back to Modules/; "simpsn" moved to upflib/; a copy of "matches" temporarily added to upflib/ Note that everything compiles (except EPW) but nothing has been tested yet!
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USE emend_upf_module, ONLY: make_emended_upf_copy
POINTER => ALLOCATABLE The old restriction on allocatable arrays in derived type no longer applies, so all pointers in the derived-type upf variables are converted to allocatable
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USE pseudo_types, ONLY: pseudo_upf
First compiling version of QE with initial "pseudolib" in upflib/. Most of the changes consist in small updates to Makefile and make.depend and in the replacement of module "parameters" with "upf_params" whenever variables lmaxx and lqmax are USEd. Routine "read_pseudo" moved back to Modules/; "simpsn" moved to upflib/; a copy of "matches" temporarily added to upflib/ Note that everything compiles (except EPW) but nothing has been tested yet!
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USE upf_auxtools, ONLY: upf_get_pp_format
There was a radial grid in upf%, an additional one with more variables (of questionable usefulness) in upf%grid%, and finally another one in module atom, pointing to the former, or vice versa. The latter was set when the pseudo file were read. I don't think this makes sense, so I removed upf%grid and set up the grid in module atom after the upf variable is read. BEWARE: not sure I correctly decyphered the (il)logic of grids in atomic/src/. Additionally: fixed a few more glitches in the broadcast of upf%.
2020-04-28 16:15:50 +08:00
USE upf_to_internal, ONLY: set_upf_q
First compiling version of QE with initial "pseudolib" in upflib/. Most of the changes consist in small updates to Makefile and make.depend and in the replacement of module "parameters" with "upf_params" whenever variables lmaxx and lqmax are USEd. Routine "read_pseudo" moved back to Modules/; "simpsn" moved to upflib/; a copy of "matches" temporarily added to upflib/ Note that everything compiles (except EPW) but nothing has been tested yet!
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USE read_uspp_module, ONLY: readvan, readrrkj
USE cpmd_module, ONLY: read_cpmd
USE m_gth, ONLY: readgth
USE fhi, ONLY: readfhi
!
IMPLICIT NONE
CHARACTER(LEN=256), INTENT(in) :: filein
TYPE(pseudo_upf), INTENT(out) :: upf_in
!
LOGICAL :: is_xml
INTEGER :: isupf, iunps = 4, stdout = 6
!
is_xml = .false.
isupf = 0
Some simplifications "read_upf" replaced by "read_upf_new" that reads only upf v.2 and later; "read_upf_v1" opens the file internally, removed useless optional argument.
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CALL read_upf_new( filein, upf_in, isupf )
First compiling version of QE with initial "pseudolib" in upflib/. Most of the changes consist in small updates to Makefile and make.depend and in the replacement of module "parameters" with "upf_params" whenever variables lmaxx and lqmax are USEd. Routine "read_pseudo" moved back to Modules/; "simpsn" moved to upflib/; a copy of "matches" temporarily added to upflib/ Note that everything compiles (except EPW) but nothing has been tested yet!
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IF (isupf ==-81 ) THEN
is_xml = make_emended_upf_copy( filein, 'tmp.upf' )
IF (is_xml) THEN
Some simplifications "read_upf" replaced by "read_upf_new" that reads only upf v.2 and later; "read_upf_v1" opens the file internally, removed useless optional argument.
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CALL read_upf_new( 'tmp.upf', upf_in, isupf )
First compiling version of QE with initial "pseudolib" in upflib/. Most of the changes consist in small updates to Makefile and make.depend and in the replacement of module "parameters" with "upf_params" whenever variables lmaxx and lqmax are USEd. Routine "read_pseudo" moved back to Modules/; "simpsn" moved to upflib/; a copy of "matches" temporarily added to upflib/ Note that everything compiles (except EPW) but nothing has been tested yet!
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!! correction succeeded, try to read corrected file
OPEN ( unit=iunps, iostat=isupf, file='tmp.upf', status='old')
CLOSE( unit=iunps, status='delete' )
ELSE
Some simplifications "read_upf" replaced by "read_upf_new" that reads only upf v.2 and later; "read_upf_v1" opens the file internally, removed useless optional argument.
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CALL read_upf_v1 ( filein, upf_in, isupf )
First compiling version of QE with initial "pseudolib" in upflib/. Most of the changes consist in small updates to Makefile and make.depend and in the replacement of module "parameters" with "upf_params" whenever variables lmaxx and lqmax are USEd. Routine "read_pseudo" moved back to Modules/; "simpsn" moved to upflib/; a copy of "matches" temporarily added to upflib/ Note that everything compiles (except EPW) but nothing has been tested yet!
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!! try to read UPF v.1 file
Some simplifications "read_upf" replaced by "read_upf_new" that reads only upf v.2 and later; "read_upf_v1" opens the file internally, removed useless optional argument.
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IF ( isupf == 0 ) isupf = -1
First compiling version of QE with initial "pseudolib" in upflib/. Most of the changes consist in small updates to Makefile and make.depend and in the replacement of module "parameters" with "upf_params" whenever variables lmaxx and lqmax are USEd. Routine "read_pseudo" moved back to Modules/; "simpsn" moved to upflib/; a copy of "matches" temporarily added to upflib/ Note that everything compiles (except EPW) but nothing has been tested yet!
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END IF
!
END IF
!
IF (isupf == -2 .OR. isupf == -1 .OR. isupf == 0) THEN
!
IF ( isupf == 0 ) THEN
WRITE( stdout, "('file type is xml')")
ELSE
IF ( is_xml ) THEN
WRITE( stdout, "('file type is UPF v.',I1,' with invalid characters &')") ABS(isupf)
ELSE
WRITE( stdout, "('file type is UPF v.',I1)") ABS(isupf)
END IF
END IF
!
ELSE
!
OPEN ( UNIT=iunps, FILE=filein, STATUS = 'old', FORM = 'formatted' )
!
! The type of the pseudopotential is determined by the file name:
! *.xml or *.XML UPF format with schema pp_format=0
! *.upf or *.UPF UPF format pp_format=1
! *.vdb or *.van Vanderbilt US pseudopotential code pp_format=2
! *.gth Goedecker-Teter-Hutter NC pseudo pp_format=3
! *.RRKJ3 PWSCF US PP format ("atomic" code) pp_format=4
! *.fhi or *cpi FHI/Abinit numerical NC PP pp_format=6
! *.cpmd CPMD NC pseudopot. file format pp_format=7
! none of the above: PWSCF norm-conserving format pp_format=5
!
IF ( upf_get_pp_format( filein ) == 2 ) THEN
!
WRITE( stdout, "('file type is Vanderbilt US PP')")
CALL readvan (iunps, 1, upf_in)
!
ELSE IF ( upf_get_pp_format( filein ) == 3 ) THEN
!
WRITE( stdout, "('file type is GTH (analytical)')")
CALL readgth (iunps, 1, upf_in)
!
ELSE IF ( upf_get_pp_format( filein ) == 4 ) THEN
!
WRITE( stdout, "('file type is RRKJ3')")
CALL readrrkj (iunps, 1, upf_in)
!
ELSE IF ( upf_get_pp_format( filein ) == 5 ) THEN
!
WRITE( stdout, "('file type is old PWscf NC format')")
CALL read_ncpp (iunps, 1, upf_in)
!
ELSE IF ( upf_get_pp_format( filein ) == 6 ) THEN
!
WRITE( stdout, "('file type is FHI .cpi or .fhi format')")
CALL readfhi (iunps, upf_in)
!
ELSE IF ( upf_get_pp_format( filein ) == 7 ) THEN
!
WRITE( stdout, "('file type is CPMD NC format')")
CALL read_cpmd (iunps, upf_in)
!
ELSE
!
CALL upf_error('readpp', 'file '//TRIM(filein)//' not readable',1)
!
ENDIF
!
! end of reading
!
CLOSE (iunps)
!
ENDIF
There was a radial grid in upf%, an additional one with more variables (of questionable usefulness) in upf%grid%, and finally another one in module atom, pointing to the former, or vice versa. The latter was set when the pseudo file were read. I don't think this makes sense, so I removed upf%grid and set up the grid in module atom after the upf variable is read. BEWARE: not sure I correctly decyphered the (il)logic of grids in atomic/src/. Additionally: fixed a few more glitches in the broadcast of upf%.
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!
! reconstruct Q(r) if needed
!
CALL set_upf_q (upf_in)
First compiling version of QE with initial "pseudolib" in upflib/. Most of the changes consist in small updates to Makefile and make.depend and in the replacement of module "parameters" with "upf_params" whenever variables lmaxx and lqmax are USEd. Routine "read_pseudo" moved back to Modules/; "simpsn" moved to upflib/; a copy of "matches" temporarily added to upflib/ Note that everything compiles (except EPW) but nothing has been tested yet!
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!
RETURN
END SUBROUTINE read_ps
!------------------------------------------------+
Some simplifications "read_upf" replaced by "read_upf_new" that reads only upf v.2 and later; "read_upf_v1" opens the file internally, removed useless optional argument.
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SUBROUTINE read_upf_new(filename, upf, ierr) !
First compiling version of QE with initial "pseudolib" in upflib/. Most of the changes consist in small updates to Makefile and make.depend and in the replacement of module "parameters" with "upf_params" whenever variables lmaxx and lqmax are USEd. Routine "read_pseudo" moved back to Modules/; "simpsn" moved to upflib/; a copy of "matches" temporarily added to upflib/ Note that everything compiles (except EPW) but nothing has been tested yet!
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!---------------------------------------------+
Some simplifications "read_upf" replaced by "read_upf_new" that reads only upf v.2 and later; "read_upf_v1" opens the file internally, removed useless optional argument.
2020-04-30 21:36:51 +08:00
!! Reads pseudopotential in UPF format (either v.2 or upf_schema).
There was a radial grid in upf%, an additional one with more variables (of questionable usefulness) in upf%grid%, and finally another one in module atom, pointing to the former, or vice versa. The latter was set when the pseudo file were read. I don't think this makes sense, so I removed upf%grid and set up the grid in module atom after the upf variable is read. BEWARE: not sure I correctly decyphered the (il)logic of grids in atomic/src/. Additionally: fixed a few more glitches in the broadcast of upf%.
2020-04-28 16:15:50 +08:00
!! Derived-type variable *upf* store in output the data read from file.
Some simplifications "read_upf" replaced by "read_upf_new" that reads only upf v.2 and later; "read_upf_v1" opens the file internally, removed useless optional argument.
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!! File *filename* is opened and closed inside the routine
!! @Note last revision: 29-04-2020 PG - UPF v.1 no longer read here
There was a radial grid in upf%, an additional one with more variables (of questionable usefulness) in upf%grid%, and finally another one in module atom, pointing to the former, or vice versa. The latter was set when the pseudo file were read. I don't think this makes sense, so I removed upf%grid and set up the grid in module atom after the upf variable is read. BEWARE: not sure I correctly decyphered the (il)logic of grids in atomic/src/. Additionally: fixed a few more glitches in the broadcast of upf%.
2020-04-28 16:15:50 +08:00
!! @Note last revision: 27-04-2020 PG - "grid" variable moved out
First compiling version of QE with initial "pseudolib" in upflib/. Most of the changes consist in small updates to Makefile and make.depend and in the replacement of module "parameters" with "upf_params" whenever variables lmaxx and lqmax are USEd. Routine "read_pseudo" moved back to Modules/; "simpsn" moved to upflib/; a copy of "matches" temporarily added to upflib/ Note that everything compiles (except EPW) but nothing has been tested yet!
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!! @Note last revision: 01-01-2019 PG - upf fix moved out from here
!! @Note last revision: 11-05-2018 PG - removed xml_only
!
USE read_upf_v2_module, ONLY: read_upf_v2
USE read_upf_schema_module, ONLY: read_upf_schema
USE pseudo_types, ONLY: pseudo_upf, deallocate_pseudo_upf
USE FoX_dom, ONLY: Node, domException, parseFile, getFirstChild, &
getExceptionCode, getTagName
IMPLICIT NONE
CHARACTER(len=*),INTENT(IN),OPTIONAL :: filename
!! i/o filename
TYPE(pseudo_upf),INTENT(INOUT) :: upf
!! the derived type storing the pseudo data
INTEGER,INTENT(INOUT) :: ierr
!! On input:
!! ierr =0: return if not a valid xml schema or UPF v.2 file
!! ierr/=0: continue if not a valid xml schema or UPF v.2 file
!! On output:
Some simplifications "read_upf" replaced by "read_upf_new" that reads only upf v.2 and later; "read_upf_v1" opens the file internally, removed useless optional argument.
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!! ierr=0: xml schema, ierr=-2: UPF v.2
First compiling version of QE with initial "pseudolib" in upflib/. Most of the changes consist in small updates to Makefile and make.depend and in the replacement of module "parameters" with "upf_params" whenever variables lmaxx and lqmax are USEd. Routine "read_pseudo" moved back to Modules/; "simpsn" moved to upflib/; a copy of "matches" temporarily added to upflib/ Note that everything compiles (except EPW) but nothing has been tested yet!
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!! ierr>0: error reading PP file
!! ierr=-81: error reading PP file, possibly UPF fix needed
!
TYPE(Node),POINTER :: u,doc
Some simplifications "read_upf" replaced by "read_upf_new" that reads only upf v.2 and later; "read_upf_v1" opens the file internally, removed useless optional argument.
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INTEGER :: iun, ferr
First compiling version of QE with initial "pseudolib" in upflib/. Most of the changes consist in small updates to Makefile and make.depend and in the replacement of module "parameters" with "upf_params" whenever variables lmaxx and lqmax are USEd. Routine "read_pseudo" moved back to Modules/; "simpsn" moved to upflib/; a copy of "matches" temporarily added to upflib/ Note that everything compiles (except EPW) but nothing has been tested yet!
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TYPE(DOMException) :: ex
ferr = ierr
ierr = 0
Some simplifications "read_upf" replaced by "read_upf_new" that reads only upf v.2 and later; "read_upf_v1" opens the file internally, removed useless optional argument.
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doc => parseFile(TRIM(filename), EX = ex )
ierr = getExceptionCode( ex )
IF ( ferr == 0 .AND. ierr == 81 ) THEN
ierr = -81
RETURN
END IF
IF ( ierr == 0 ) THEN
u => getFirstChild(doc)
SELECT CASE (TRIM(getTagname(u)))
CASE ('UPF')
CALL read_upf_v2( u, upf, ierr )
IF ( ierr == 0 ) ierr = -2
CASE ('qe_pp:pseudo')
CALL read_upf_schema( u, upf, ierr)
CASE default
ierr = 1
CALL upf_error('read_upf_new', 'format '//TRIM(getTagName(u))//' not implemented', ierr)
END SELECT
First compiling version of QE with initial "pseudolib" in upflib/. Most of the changes consist in small updates to Makefile and make.depend and in the replacement of module "parameters" with "upf_params" whenever variables lmaxx and lqmax are USEd. Routine "read_pseudo" moved back to Modules/; "simpsn" moved to upflib/; a copy of "matches" temporarily added to upflib/ Note that everything compiles (except EPW) but nothing has been tested yet!
2020-04-26 03:13:15 +08:00
END IF
Some simplifications "read_upf" replaced by "read_upf_new" that reads only upf v.2 and later; "read_upf_v1" opens the file internally, removed useless optional argument.
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IF ( ierr > 0 ) CALL upf_error( 'read_upf_new', 'File is incomplete or wrong: '//TRIM(filename), ierr)
First compiling version of QE with initial "pseudolib" in upflib/. Most of the changes consist in small updates to Makefile and make.depend and in the replacement of module "parameters" with "upf_params" whenever variables lmaxx and lqmax are USEd. Routine "read_pseudo" moved back to Modules/; "simpsn" moved to upflib/; a copy of "matches" temporarily added to upflib/ Note that everything compiles (except EPW) but nothing has been tested yet!
2020-04-26 03:13:15 +08:00
!
Some simplifications "read_upf" replaced by "read_upf_new" that reads only upf v.2 and later; "read_upf_v1" opens the file internally, removed useless optional argument.
2020-04-30 21:36:51 +08:00
END SUBROUTINE read_upf_new
First compiling version of QE with initial "pseudolib" in upflib/. Most of the changes consist in small updates to Makefile and make.depend and in the replacement of module "parameters" with "upf_params" whenever variables lmaxx and lqmax are USEd. Routine "read_pseudo" moved back to Modules/; "simpsn" moved to upflib/; a copy of "matches" temporarily added to upflib/ Note that everything compiles (except EPW) but nothing has been tested yet!
2020-04-26 03:13:15 +08:00
!=----------------------------------------------------------------------------=!
END MODULE upf_module
!=----------------------------------------------------------------------------=!