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quantum-espresso/Modules/read_upf_v2.f90

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This is a quite complex check-in, but actually not very much is done. Changelog follows. LP UPF file format updated completely, UPFv2 introduced: * ld1.x can still produce old format, with the switch upf_v1_format=.true. in inputp this is disabled by default, but we can discuss if it should be the opposite. * pw.x cp.x and all utilities should notice no difference * some utilities in upftools still need to be updated, anyway conversion UPFv1 to UPFv2 is very easy, so this should be no big issue * starting from now to produce an UPF file you need to fill the pseudo_upf derivedd type and feed it to write_upf woutine in upf_module (Modules/upf.f90) * extensive use of iotk I have tried to make the new format as self contained as possible, e.g. there should be minimal need for post-processing after the data is read, no more reconstruction of known quantities, and no more odd syntax to save negligible quantity of space. Also the human readable section is a bit richer, all the rest is more machine readable. I hope this will not cause any throuble, and tried really hard to, all examples and all tests works as fine as before and gives (what really looks like) the same results. Other changes that I needed to make: * radial grids are now allocatable, they management is a bit less of a hack too * paw and uspp augmentation are stored in the same place * paw print total all-electron energy if all atoms are paw, not very useful, but nice * most of the pseudopotential-writing reading files have been renamed to some more logical name, I spare you the list. E.g. read_oldpseudo -> read_pseudo_rrkj3 * paw_t derived type was only used in atomic, so I have put it there (as the pseudo_type module take ages to recompile it was awkward to leave it there). PAW tests inserted in test/ there are 6 of them, as a consequence I have also put 5 paw pseudopotentials in the pseudo/ directory. I will update the PAW scf examples soon, by deleting them (as running a pw with a PAW pseudopotential requires no option at all). PAW generation examples should be updated. A lot of small bugfixes here & there mostly uninitialized variables or unallocated pointers used as subrotuine arguments. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4769 c92efa57-630b-4861-b058-cf58834340f0
2008-04-03 23:50:43 +08:00
!
Added the possibility to save into the UPF file pseudopotential in semilocal form (if existing). Nonrelativistic case only, no idea whether ld1 does the correct thing: anyway there is no code reading the new field. Version number of UPF moved to 2.1.0, just in case. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7516 c92efa57-630b-4861-b058-cf58834340f0
2011-02-23 02:38:13 +08:00
! Copyright (C) 2008-2011 Quantum ESPRESSO group
This is a quite complex check-in, but actually not very much is done. Changelog follows. LP UPF file format updated completely, UPFv2 introduced: * ld1.x can still produce old format, with the switch upf_v1_format=.true. in inputp this is disabled by default, but we can discuss if it should be the opposite. * pw.x cp.x and all utilities should notice no difference * some utilities in upftools still need to be updated, anyway conversion UPFv1 to UPFv2 is very easy, so this should be no big issue * starting from now to produce an UPF file you need to fill the pseudo_upf derivedd type and feed it to write_upf woutine in upf_module (Modules/upf.f90) * extensive use of iotk I have tried to make the new format as self contained as possible, e.g. there should be minimal need for post-processing after the data is read, no more reconstruction of known quantities, and no more odd syntax to save negligible quantity of space. Also the human readable section is a bit richer, all the rest is more machine readable. I hope this will not cause any throuble, and tried really hard to, all examples and all tests works as fine as before and gives (what really looks like) the same results. Other changes that I needed to make: * radial grids are now allocatable, they management is a bit less of a hack too * paw and uspp augmentation are stored in the same place * paw print total all-electron energy if all atoms are paw, not very useful, but nice * most of the pseudopotential-writing reading files have been renamed to some more logical name, I spare you the list. E.g. read_oldpseudo -> read_pseudo_rrkj3 * paw_t derived type was only used in atomic, so I have put it there (as the pseudo_type module take ages to recompile it was awkward to leave it there). PAW tests inserted in test/ there are 6 of them, as a consequence I have also put 5 paw pseudopotentials in the pseudo/ directory. I will update the PAW scf examples soon, by deleting them (as running a pw with a PAW pseudopotential requires no option at all). PAW generation examples should be updated. A lot of small bugfixes here & there mostly uninitialized variables or unallocated pointers used as subrotuine arguments. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4769 c92efa57-630b-4861-b058-cf58834340f0
2008-04-03 23:50:43 +08:00
! 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 .
!
!=----------------------------------------------------------------------------=!
Squashed commit of the following: Added write out of upf files with pp_pseudo schema: ld1 can now write with the pp_pseudo schema if the use_xsd logical variable is given in the inputp namelist with value .true. writing routines have been somewhat reorganized, the write_upf_module provides now the interface for both writing routines, actual code is instead in two specific modules. The pseudo_config type and the nullify_pseudo config subroutine have been moved in pseudo_types.f90 write_upf_v2.f90 modified to use FoX libraries instead of iotk cleanup and documentation added.
2018-01-26 02:06:59 +08:00
MODULE read_upf_v2_module
!-----------------------------------------------------------------------------=!
!! this module provides the function read_upf_v2 to read pseudopotential data
!! from files in UPF format version 2.
This is a quite complex check-in, but actually not very much is done. Changelog follows. LP UPF file format updated completely, UPFv2 introduced: * ld1.x can still produce old format, with the switch upf_v1_format=.true. in inputp this is disabled by default, but we can discuss if it should be the opposite. * pw.x cp.x and all utilities should notice no difference * some utilities in upftools still need to be updated, anyway conversion UPFv1 to UPFv2 is very easy, so this should be no big issue * starting from now to produce an UPF file you need to fill the pseudo_upf derivedd type and feed it to write_upf woutine in upf_module (Modules/upf.f90) * extensive use of iotk I have tried to make the new format as self contained as possible, e.g. there should be minimal need for post-processing after the data is read, no more reconstruction of known quantities, and no more odd syntax to save negligible quantity of space. Also the human readable section is a bit richer, all the rest is more machine readable. I hope this will not cause any throuble, and tried really hard to, all examples and all tests works as fine as before and gives (what really looks like) the same results. Other changes that I needed to make: * radial grids are now allocatable, they management is a bit less of a hack too * paw and uspp augmentation are stored in the same place * paw print total all-electron energy if all atoms are paw, not very useful, but nice * most of the pseudopotential-writing reading files have been renamed to some more logical name, I spare you the list. E.g. read_oldpseudo -> read_pseudo_rrkj3 * paw_t derived type was only used in atomic, so I have put it there (as the pseudo_type module take ages to recompile it was awkward to leave it there). PAW tests inserted in test/ there are 6 of them, as a consequence I have also put 5 paw pseudopotentials in the pseudo/ directory. I will update the PAW scf examples soon, by deleting them (as running a pw with a PAW pseudopotential requires no option at all). PAW generation examples should be updated. A lot of small bugfixes here & there mostly uninitialized variables or unallocated pointers used as subrotuine arguments. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4769 c92efa57-630b-4861-b058-cf58834340f0
2008-04-03 23:50:43 +08:00
Squashed commit of the following: Added write out of upf files with pp_pseudo schema: ld1 can now write with the pp_pseudo schema if the use_xsd logical variable is given in the inputp namelist with value .true. writing routines have been somewhat reorganized, the write_upf_module provides now the interface for both writing routines, actual code is instead in two specific modules. The pseudo_config type and the nullify_pseudo config subroutine have been moved in pseudo_types.f90 write_upf_v2.f90 modified to use FoX libraries instead of iotk cleanup and documentation added.
2018-01-26 02:06:59 +08:00
! ... declare modules
USE kinds, ONLY: DP
USE pseudo_types, ONLY: pseudo_upf
USE radial_grids, ONLY: radial_grid_type
USE parser, ONLY : version_compare
USE FoX_DOM
This is a quite complex check-in, but actually not very much is done. Changelog follows. LP UPF file format updated completely, UPFv2 introduced: * ld1.x can still produce old format, with the switch upf_v1_format=.true. in inputp this is disabled by default, but we can discuss if it should be the opposite. * pw.x cp.x and all utilities should notice no difference * some utilities in upftools still need to be updated, anyway conversion UPFv1 to UPFv2 is very easy, so this should be no big issue * starting from now to produce an UPF file you need to fill the pseudo_upf derivedd type and feed it to write_upf woutine in upf_module (Modules/upf.f90) * extensive use of iotk I have tried to make the new format as self contained as possible, e.g. there should be minimal need for post-processing after the data is read, no more reconstruction of known quantities, and no more odd syntax to save negligible quantity of space. Also the human readable section is a bit richer, all the rest is more machine readable. I hope this will not cause any throuble, and tried really hard to, all examples and all tests works as fine as before and gives (what really looks like) the same results. Other changes that I needed to make: * radial grids are now allocatable, they management is a bit less of a hack too * paw and uspp augmentation are stored in the same place * paw print total all-electron energy if all atoms are paw, not very useful, but nice * most of the pseudopotential-writing reading files have been renamed to some more logical name, I spare you the list. E.g. read_oldpseudo -> read_pseudo_rrkj3 * paw_t derived type was only used in atomic, so I have put it there (as the pseudo_type module take ages to recompile it was awkward to leave it there). PAW tests inserted in test/ there are 6 of them, as a consequence I have also put 5 paw pseudopotentials in the pseudo/ directory. I will update the PAW scf examples soon, by deleting them (as running a pw with a PAW pseudopotential requires no option at all). PAW generation examples should be updated. A lot of small bugfixes here & there mostly uninitialized variables or unallocated pointers used as subrotuine arguments. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4769 c92efa57-630b-4861-b058-cf58834340f0
2008-04-03 23:50:43 +08:00
!
Squashed commit of the following: Added write out of upf files with pp_pseudo schema: ld1 can now write with the pp_pseudo schema if the use_xsd logical variable is given in the inputp namelist with value .true. writing routines have been somewhat reorganized, the write_upf_module provides now the interface for both writing routines, actual code is instead in two specific modules. The pseudo_config type and the nullify_pseudo config subroutine have been moved in pseudo_types.f90 write_upf_v2.f90 modified to use FoX libraries instead of iotk cleanup and documentation added.
2018-01-26 02:06:59 +08:00
PRIVATE
PUBLIC :: read_upf_v2
CONTAINS
!------------------------------------------------+
SUBROUTINE read_upf_v2(u, upf, grid, ierr) !
!---------------------------------------------+
!! Read pseudopotential in UPF format version 2, uses fox libraries.
!! data are stored in a pseudo_upf structure ( upf argument ),
!! optionally mesh data may be stored in a radial_grid_type strucure
!! ( grid argument).
!! If ierr argument is present the error status is returned otherwise
!! in case of error the program stops.
!! @Note version 2 UPF files generated with older versions of QE may contain
!! whithin in the PP_INFO/PP_INPUT section some xml reserved characters which
!! prevent any standard xml reader to parse them. To make the UPF file accessible is
!! sufficient to bracket all the text data within the PP_INPUT section with <![CDATA[
!! and ]]>
USE pseudo_types, ONLY: nullify_pseudo_upf, deallocate_pseudo_upf
USE radial_grids, ONLY: radial_grid_type, nullify_radial_grid
IMPLICIT NONE
TYPE(Node),POINTER,INTENT(IN) :: u
!! pointer to root DOM node.
TYPE(pseudo_upf),INTENT(INOUT) :: upf
!! pseudo_upf type structure storing the pseudo data
TYPE(radial_grid_type),OPTIONAL,INTENT(INOUT),TARGET :: grid
!! optional structure where to store mesh data
INTEGER,OPTIONAL,INTENT(OUT):: ierr
!! /= 0 if something went wrong
!
!
INTEGER :: ierr_
TYPE(DOMException) :: ex
TYPE(Node), POINTER :: auxNode
LOGICAL :: found
LOGICAL,EXTERNAL :: matches
CHARACTER(len = 256) :: root
CHARACTER(len=6),PARAMETER :: max_version = '2.0.1'
!
! Prepare the type . Should be done where upf is instantiated
! CALL deallocate_pseudo_upf(upf)
! CALL nullify_pseudo_upf(upf)
!
! IF(present(grid)) call nullify_radial_grid(grid)
! nullify(upf%grid)
!
! Initialize the file
root = getTagname(u, EX = ex)
ierr_ = getExceptionCode(ex)
!
IF((abs(ierr_)>0) ) THEN
!
IF(.not. present(ierr)) &
CALL errore('read_upf_v2','Cannot open UPF file.',1)
ierr = 1
Replace iotk with FoX for reaiding XML UPF files. Included reading routine for new UPF format based on XML schema. Old UPF files may be not fully compliant with XML syntax, in case of parse errors an emended temporary copy is made in outdir and deleted after parsing is done git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13994 c92efa57-630b-4861-b058-cf58834340f0
2017-11-14 20:09:56 +08:00
RETURN
Squashed commit of the following: Added write out of upf files with pp_pseudo schema: ld1 can now write with the pp_pseudo schema if the use_xsd logical variable is given in the inputp namelist with value .true. writing routines have been somewhat reorganized, the write_upf_module provides now the interface for both writing routines, actual code is instead in two specific modules. The pseudo_config type and the nullify_pseudo config subroutine have been moved in pseudo_types.f90 write_upf_v2.f90 modified to use FoX libraries instead of iotk cleanup and documentation added.
2018-01-26 02:06:59 +08:00
ENDIF
IF ( .not. matches('UPF',root) ) THEN
IF (PRESENT (ierr) ) THEN
CALL infomsg( 'read_upf_v2', 'tagname is '//TRIM(root)//' instead of UPF' )
ierr = 2
RETURN
ELSE
CALL errore('read_upf_v2', 'tagname is '//TRIM(root)//' instead of UPF',2)
END IF
Replace iotk with FoX for reaiding XML UPF files. Included reading routine for new UPF format based on XML schema. Old UPF files may be not fully compliant with XML syntax, in case of parse errors an emended temporary copy is made in outdir and deleted after parsing is done git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13994 c92efa57-630b-4861-b058-cf58834340f0
2017-11-14 20:09:56 +08:00
END IF
Squashed commit of the following: Added write out of upf files with pp_pseudo schema: ld1 can now write with the pp_pseudo schema if the use_xsd logical variable is given in the inputp namelist with value .true. writing routines have been somewhat reorganized, the write_upf_module provides now the interface for both writing routines, actual code is instead in two specific modules. The pseudo_config type and the nullify_pseudo config subroutine have been moved in pseudo_types.f90 write_upf_v2.f90 modified to use FoX libraries instead of iotk cleanup and documentation added.
2018-01-26 02:06:59 +08:00
CALL extractDataAttribute(u, 'version', upf%nv)
IF (version_compare(upf%nv, max_version) == 'newer') &
CALL errore('read_upf_v2', 'Unknown UPF format version: '//TRIM(upf%nv),1)
!
!
! Read machine-readable header
!
CALL read_upf_header(u, upf)
IF(upf%tpawp .and. .not. present(grid)) &
CALL errore('read_upf_v2', 'PAW requires a radial_grid_type.', 1)
!
! CHECK for bug in version 2.0.0 of UPF file
IF ( version_compare(upf%nv, '2.0.1') == 'older' .and. upf%tvanp .and. &
.not. upf%tpawp ) CALL errore('read_upf_v2',&
Added the possibility to save into the UPF file pseudopotential in semilocal form (if existing). Nonrelativistic case only, no idea whether ld1 does the correct thing: anyway there is no code reading the new field. Version number of UPF moved to 2.1.0, just in case. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7516 c92efa57-630b-4861-b058-cf58834340f0
2011-02-23 02:38:13 +08:00
'Ultrasoft pseudopotentials in UPF format v.2.0.0 are &
& affected by a bug compromising their quality. Please &
& regenerate pseudopotential file for '//TRIM(upf%psd), 1)
This is a quite complex check-in, but actually not very much is done. Changelog follows. LP UPF file format updated completely, UPFv2 introduced: * ld1.x can still produce old format, with the switch upf_v1_format=.true. in inputp this is disabled by default, but we can discuss if it should be the opposite. * pw.x cp.x and all utilities should notice no difference * some utilities in upftools still need to be updated, anyway conversion UPFv1 to UPFv2 is very easy, so this should be no big issue * starting from now to produce an UPF file you need to fill the pseudo_upf derivedd type and feed it to write_upf woutine in upf_module (Modules/upf.f90) * extensive use of iotk I have tried to make the new format as self contained as possible, e.g. there should be minimal need for post-processing after the data is read, no more reconstruction of known quantities, and no more odd syntax to save negligible quantity of space. Also the human readable section is a bit richer, all the rest is more machine readable. I hope this will not cause any throuble, and tried really hard to, all examples and all tests works as fine as before and gives (what really looks like) the same results. Other changes that I needed to make: * radial grids are now allocatable, they management is a bit less of a hack too * paw and uspp augmentation are stored in the same place * paw print total all-electron energy if all atoms are paw, not very useful, but nice * most of the pseudopotential-writing reading files have been renamed to some more logical name, I spare you the list. E.g. read_oldpseudo -> read_pseudo_rrkj3 * paw_t derived type was only used in atomic, so I have put it there (as the pseudo_type module take ages to recompile it was awkward to leave it there). PAW tests inserted in test/ there are 6 of them, as a consequence I have also put 5 paw pseudopotentials in the pseudo/ directory. I will update the PAW scf examples soon, by deleting them (as running a pw with a PAW pseudopotential requires no option at all). PAW generation examples should be updated. A lot of small bugfixes here & there mostly uninitialized variables or unallocated pointers used as subrotuine arguments. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4769 c92efa57-630b-4861-b058-cf58834340f0
2008-04-03 23:50:43 +08:00
Squashed commit of the following: Added write out of upf files with pp_pseudo schema: ld1 can now write with the pp_pseudo schema if the use_xsd logical variable is given in the inputp namelist with value .true. writing routines have been somewhat reorganized, the write_upf_module provides now the interface for both writing routines, actual code is instead in two specific modules. The pseudo_config type and the nullify_pseudo config subroutine have been moved in pseudo_types.f90 write_upf_v2.f90 modified to use FoX libraries instead of iotk cleanup and documentation added.
2018-01-26 02:06:59 +08:00
! Read radial grid mesh
CALL read_upf_mesh(u, upf, grid)
! Read non-linear core correction charge
ALLOCATE( upf%rho_atc(upf%mesh) )
IF(upf%nlcc) THEN
auxNode => item(getElementsByTagname(u, 'PP_NLCC'), 0)
CALL extractDataContent(auxNode, upf%rho_atc)
ELSE
! A null core charge simplifies several functions, mostly in PAW
upf%rho_atc(1:upf%mesh) = 0._dp
ENDIF
! Read local potential
IF(.not. upf%tcoulombp) THEN
ALLOCATE( upf%vloc(upf%mesh) )
auxNode => item( getElementsByTagname( u, 'PP_LOCAL'), 0)
CALL extractDataContent(auxNode, upf%vloc)
ENDIF
! Read nonlocal components: projectors, augmentation, hamiltonian elements
Replace iotk with FoX for reaiding XML UPF files. Included reading routine for new UPF format based on XML schema. Old UPF files may be not fully compliant with XML syntax, in case of parse errors an emended temporary copy is made in outdir and deleted after parsing is done git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13994 c92efa57-630b-4861-b058-cf58834340f0
2017-11-14 20:09:56 +08:00
Squashed commit of the following: Added write out of upf files with pp_pseudo schema: ld1 can now write with the pp_pseudo schema if the use_xsd logical variable is given in the inputp namelist with value .true. writing routines have been somewhat reorganized, the write_upf_module provides now the interface for both writing routines, actual code is instead in two specific modules. The pseudo_config type and the nullify_pseudo config subroutine have been moved in pseudo_types.f90 write_upf_v2.f90 modified to use FoX libraries instead of iotk cleanup and documentation added.
2018-01-26 02:06:59 +08:00
CALL read_upf_nonlocal(u, upf)
Replace iotk with FoX for reaiding XML UPF files. Included reading routine for new UPF format based on XML schema. Old UPF files may be not fully compliant with XML syntax, in case of parse errors an emended temporary copy is made in outdir and deleted after parsing is done git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13994 c92efa57-630b-4861-b058-cf58834340f0
2017-11-14 20:09:56 +08:00
Squashed commit of the following: Added write out of upf files with pp_pseudo schema: ld1 can now write with the pp_pseudo schema if the use_xsd logical variable is given in the inputp namelist with value .true. writing routines have been somewhat reorganized, the write_upf_module provides now the interface for both writing routines, actual code is instead in two specific modules. The pseudo_config type and the nullify_pseudo config subroutine have been moved in pseudo_types.f90 write_upf_v2.f90 modified to use FoX libraries instead of iotk cleanup and documentation added.
2018-01-26 02:06:59 +08:00
! Read initial pseudo wavefunctions
! (usually only wfcs with occupancy > 0)
CALL read_upf_pswfc(u, upf)
Replace iotk with FoX for reaiding XML UPF files. Included reading routine for new UPF format based on XML schema. Old UPF files may be not fully compliant with XML syntax, in case of parse errors an emended temporary copy is made in outdir and deleted after parsing is done git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13994 c92efa57-630b-4861-b058-cf58834340f0
2017-11-14 20:09:56 +08:00
Squashed commit of the following: Added write out of upf files with pp_pseudo schema: ld1 can now write with the pp_pseudo schema if the use_xsd logical variable is given in the inputp namelist with value .true. writing routines have been somewhat reorganized, the write_upf_module provides now the interface for both writing routines, actual code is instead in two specific modules. The pseudo_config type and the nullify_pseudo config subroutine have been moved in pseudo_types.f90 write_upf_v2.f90 modified to use FoX libraries instead of iotk cleanup and documentation added.
2018-01-26 02:06:59 +08:00
! Read all-electron and pseudo wavefunctions
CALL read_upf_full_wfc(u, upf)
Replace iotk with FoX for reaiding XML UPF files. Included reading routine for new UPF format based on XML schema. Old UPF files may be not fully compliant with XML syntax, in case of parse errors an emended temporary copy is made in outdir and deleted after parsing is done git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13994 c92efa57-630b-4861-b058-cf58834340f0
2017-11-14 20:09:56 +08:00
Squashed commit of the following: Added write out of upf files with pp_pseudo schema: ld1 can now write with the pp_pseudo schema if the use_xsd logical variable is given in the inputp namelist with value .true. writing routines have been somewhat reorganized, the write_upf_module provides now the interface for both writing routines, actual code is instead in two specific modules. The pseudo_config type and the nullify_pseudo config subroutine have been moved in pseudo_types.f90 write_upf_v2.f90 modified to use FoX libraries instead of iotk cleanup and documentation added.
2018-01-26 02:06:59 +08:00
! Read valence atomic density (used for initial density)
ALLOCATE( upf%rho_at(upf%mesh) )
auxNode => item(getElementsByTagname(u, 'PP_RHOATOM'), 0)
CALL extractDataContent(auxNode, upf%rho_at)
Replace iotk with FoX for reaiding XML UPF files. Included reading routine for new UPF format based on XML schema. Old UPF files may be not fully compliant with XML syntax, in case of parse errors an emended temporary copy is made in outdir and deleted after parsing is done git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13994 c92efa57-630b-4861-b058-cf58834340f0
2017-11-14 20:09:56 +08:00
Squashed commit of the following: Added write out of upf files with pp_pseudo schema: ld1 can now write with the pp_pseudo schema if the use_xsd logical variable is given in the inputp namelist with value .true. writing routines have been somewhat reorganized, the write_upf_module provides now the interface for both writing routines, actual code is instead in two specific modules. The pseudo_config type and the nullify_pseudo config subroutine have been moved in pseudo_types.f90 write_upf_v2.f90 modified to use FoX libraries instead of iotk cleanup and documentation added.
2018-01-26 02:06:59 +08:00
! Read additional info for full-relativistic calculation
CALL read_upf_spin_orb(u, upf)
Replace iotk with FoX for reaiding XML UPF files. Included reading routine for new UPF format based on XML schema. Old UPF files may be not fully compliant with XML syntax, in case of parse errors an emended temporary copy is made in outdir and deleted after parsing is done git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13994 c92efa57-630b-4861-b058-cf58834340f0
2017-11-14 20:09:56 +08:00
Squashed commit of the following: Added write out of upf files with pp_pseudo schema: ld1 can now write with the pp_pseudo schema if the use_xsd logical variable is given in the inputp namelist with value .true. writing routines have been somewhat reorganized, the write_upf_module provides now the interface for both writing routines, actual code is instead in two specific modules. The pseudo_config type and the nullify_pseudo config subroutine have been moved in pseudo_types.f90 write_upf_v2.f90 modified to use FoX libraries instead of iotk cleanup and documentation added.
2018-01-26 02:06:59 +08:00
! Read additional data for PAW (All-electron charge, wavefunctions, vloc..)
CALL read_upf_paw(u, upf)
Replace iotk with FoX for reaiding XML UPF files. Included reading routine for new UPF format based on XML schema. Old UPF files may be not fully compliant with XML syntax, in case of parse errors an emended temporary copy is made in outdir and deleted after parsing is done git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13994 c92efa57-630b-4861-b058-cf58834340f0
2017-11-14 20:09:56 +08:00
Squashed commit of the following: Added write out of upf files with pp_pseudo schema: ld1 can now write with the pp_pseudo schema if the use_xsd logical variable is given in the inputp namelist with value .true. writing routines have been somewhat reorganized, the write_upf_module provides now the interface for both writing routines, actual code is instead in two specific modules. The pseudo_config type and the nullify_pseudo config subroutine have been moved in pseudo_types.f90 write_upf_v2.f90 modified to use FoX libraries instead of iotk cleanup and documentation added.
2018-01-26 02:06:59 +08:00
! Read data for gipaw reconstruction
CALL read_upf_gipaw(u, upf)
Replace iotk with FoX for reaiding XML UPF files. Included reading routine for new UPF format based on XML schema. Old UPF files may be not fully compliant with XML syntax, in case of parse errors an emended temporary copy is made in outdir and deleted after parsing is done git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13994 c92efa57-630b-4861-b058-cf58834340f0
2017-11-14 20:09:56 +08:00
Squashed commit of the following: Added write out of upf files with pp_pseudo schema: ld1 can now write with the pp_pseudo schema if the use_xsd logical variable is given in the inputp namelist with value .true. writing routines have been somewhat reorganized, the write_upf_module provides now the interface for both writing routines, actual code is instead in two specific modules. The pseudo_config type and the nullify_pseudo config subroutine have been moved in pseudo_types.f90 write_upf_v2.f90 modified to use FoX libraries instead of iotk cleanup and documentation added.
2018-01-26 02:06:59 +08:00
!
! Close the file (not the unit!)
CALL destroy(u)
!
IF( present(ierr) ) ierr=0
This is a quite complex check-in, but actually not very much is done. Changelog follows. LP UPF file format updated completely, UPFv2 introduced: * ld1.x can still produce old format, with the switch upf_v1_format=.true. in inputp this is disabled by default, but we can discuss if it should be the opposite. * pw.x cp.x and all utilities should notice no difference * some utilities in upftools still need to be updated, anyway conversion UPFv1 to UPFv2 is very easy, so this should be no big issue * starting from now to produce an UPF file you need to fill the pseudo_upf derivedd type and feed it to write_upf woutine in upf_module (Modules/upf.f90) * extensive use of iotk I have tried to make the new format as self contained as possible, e.g. there should be minimal need for post-processing after the data is read, no more reconstruction of known quantities, and no more odd syntax to save negligible quantity of space. Also the human readable section is a bit richer, all the rest is more machine readable. I hope this will not cause any throuble, and tried really hard to, all examples and all tests works as fine as before and gives (what really looks like) the same results. Other changes that I needed to make: * radial grids are now allocatable, they management is a bit less of a hack too * paw and uspp augmentation are stored in the same place * paw print total all-electron energy if all atoms are paw, not very useful, but nice * most of the pseudopotential-writing reading files have been renamed to some more logical name, I spare you the list. E.g. read_oldpseudo -> read_pseudo_rrkj3 * paw_t derived type was only used in atomic, so I have put it there (as the pseudo_type module take ages to recompile it was awkward to leave it there). PAW tests inserted in test/ there are 6 of them, as a consequence I have also put 5 paw pseudopotentials in the pseudo/ directory. I will update the PAW scf examples soon, by deleting them (as running a pw with a PAW pseudopotential requires no option at all). PAW generation examples should be updated. A lot of small bugfixes here & there mostly uninitialized variables or unallocated pointers used as subrotuine arguments. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4769 c92efa57-630b-4861-b058-cf58834340f0
2008-04-03 23:50:43 +08:00
Squashed commit of the following: Added write out of upf files with pp_pseudo schema: ld1 can now write with the pp_pseudo schema if the use_xsd logical variable is given in the inputp namelist with value .true. writing routines have been somewhat reorganized, the write_upf_module provides now the interface for both writing routines, actual code is instead in two specific modules. The pseudo_config type and the nullify_pseudo config subroutine have been moved in pseudo_types.f90 write_upf_v2.f90 modified to use FoX libraries instead of iotk cleanup and documentation added.
2018-01-26 02:06:59 +08:00
RETURN
This is a quite complex check-in, but actually not very much is done. Changelog follows. LP UPF file format updated completely, UPFv2 introduced: * ld1.x can still produce old format, with the switch upf_v1_format=.true. in inputp this is disabled by default, but we can discuss if it should be the opposite. * pw.x cp.x and all utilities should notice no difference * some utilities in upftools still need to be updated, anyway conversion UPFv1 to UPFv2 is very easy, so this should be no big issue * starting from now to produce an UPF file you need to fill the pseudo_upf derivedd type and feed it to write_upf woutine in upf_module (Modules/upf.f90) * extensive use of iotk I have tried to make the new format as self contained as possible, e.g. there should be minimal need for post-processing after the data is read, no more reconstruction of known quantities, and no more odd syntax to save negligible quantity of space. Also the human readable section is a bit richer, all the rest is more machine readable. I hope this will not cause any throuble, and tried really hard to, all examples and all tests works as fine as before and gives (what really looks like) the same results. Other changes that I needed to make: * radial grids are now allocatable, they management is a bit less of a hack too * paw and uspp augmentation are stored in the same place * paw print total all-electron energy if all atoms are paw, not very useful, but nice * most of the pseudopotential-writing reading files have been renamed to some more logical name, I spare you the list. E.g. read_oldpseudo -> read_pseudo_rrkj3 * paw_t derived type was only used in atomic, so I have put it there (as the pseudo_type module take ages to recompile it was awkward to leave it there). PAW tests inserted in test/ there are 6 of them, as a consequence I have also put 5 paw pseudopotentials in the pseudo/ directory. I will update the PAW scf examples soon, by deleting them (as running a pw with a PAW pseudopotential requires no option at all). PAW generation examples should be updated. A lot of small bugfixes here & there mostly uninitialized variables or unallocated pointers used as subrotuine arguments. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4769 c92efa57-630b-4861-b058-cf58834340f0
2008-04-03 23:50:43 +08:00
Squashed commit of the following: Added write out of upf files with pp_pseudo schema: ld1 can now write with the pp_pseudo schema if the use_xsd logical variable is given in the inputp namelist with value .true. writing routines have been somewhat reorganized, the write_upf_module provides now the interface for both writing routines, actual code is instead in two specific modules. The pseudo_config type and the nullify_pseudo config subroutine have been moved in pseudo_types.f90 write_upf_v2.f90 modified to use FoX libraries instead of iotk cleanup and documentation added.
2018-01-26 02:06:59 +08:00
END SUBROUTINE read_upf_v2
This is a quite complex check-in, but actually not very much is done. Changelog follows. LP UPF file format updated completely, UPFv2 introduced: * ld1.x can still produce old format, with the switch upf_v1_format=.true. in inputp this is disabled by default, but we can discuss if it should be the opposite. * pw.x cp.x and all utilities should notice no difference * some utilities in upftools still need to be updated, anyway conversion UPFv1 to UPFv2 is very easy, so this should be no big issue * starting from now to produce an UPF file you need to fill the pseudo_upf derivedd type and feed it to write_upf woutine in upf_module (Modules/upf.f90) * extensive use of iotk I have tried to make the new format as self contained as possible, e.g. there should be minimal need for post-processing after the data is read, no more reconstruction of known quantities, and no more odd syntax to save negligible quantity of space. Also the human readable section is a bit richer, all the rest is more machine readable. I hope this will not cause any throuble, and tried really hard to, all examples and all tests works as fine as before and gives (what really looks like) the same results. Other changes that I needed to make: * radial grids are now allocatable, they management is a bit less of a hack too * paw and uspp augmentation are stored in the same place * paw print total all-electron energy if all atoms are paw, not very useful, but nice * most of the pseudopotential-writing reading files have been renamed to some more logical name, I spare you the list. E.g. read_oldpseudo -> read_pseudo_rrkj3 * paw_t derived type was only used in atomic, so I have put it there (as the pseudo_type module take ages to recompile it was awkward to leave it there). PAW tests inserted in test/ there are 6 of them, as a consequence I have also put 5 paw pseudopotentials in the pseudo/ directory. I will update the PAW scf examples soon, by deleting them (as running a pw with a PAW pseudopotential requires no option at all). PAW generation examples should be updated. A lot of small bugfixes here & there mostly uninitialized variables or unallocated pointers used as subrotuine arguments. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4769 c92efa57-630b-4861-b058-cf58834340f0
2008-04-03 23:50:43 +08:00
!
Squashed commit of the following: Added write out of upf files with pp_pseudo schema: ld1 can now write with the pp_pseudo schema if the use_xsd logical variable is given in the inputp namelist with value .true. writing routines have been somewhat reorganized, the write_upf_module provides now the interface for both writing routines, actual code is instead in two specific modules. The pseudo_config type and the nullify_pseudo config subroutine have been moved in pseudo_types.f90 write_upf_v2.f90 modified to use FoX libraries instead of iotk cleanup and documentation added.
2018-01-26 02:06:59 +08:00
SUBROUTINE read_upf_header(u, upf)
IMPLICIT NONE
TYPE(Node),POINTER,INTENT(IN) :: u ! parent node pointer
TYPE(pseudo_upf),INTENT(INOUT) :: upf ! the pseudo data
INTEGER :: ierr, ios ! /= 0 if something went wrong
CHARACTER(len=256) :: dft_buffer ! needed to allow the string defining the
bug fixes: - code was not stopping anymore when two inconsistent dft were given - default for non-local correlation is set to " " AND upf%dft is trimmed before being written by write_upf_v2.f90. Therefore older versions of pw will still work if no vdW is present - inlc label for vdw-df is set as VDW1, consistently with the comment and needed to avoid matching conflict with VDW2 ekb+sdg git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7822 c92efa57-630b-4861-b058-cf58834340f0
2011-05-26 19:53:24 +08:00
! DFT flavor to be longer than upf%dft
! (currntly 25) without getting iotk upset.
! An error message is issued if trimmed
! dft_buffer exceeds upf%dft size.
Squashed commit of the following: Added write out of upf files with pp_pseudo schema: ld1 can now write with the pp_pseudo schema if the use_xsd logical variable is given in the inputp namelist with value .true. writing routines have been somewhat reorganized, the write_upf_module provides now the interface for both writing routines, actual code is instead in two specific modules. The pseudo_config type and the nullify_pseudo config subroutine have been moved in pseudo_types.f90 write_upf_v2.f90 modified to use FoX libraries instead of iotk cleanup and documentation added.
2018-01-26 02:06:59 +08:00
INTEGER :: len_buffer
!
INTEGER :: nw
TYPE(Node), POINTER :: hdrNode
CHARACTER(LEN=256) :: attr
TYPE(DOMException) :: ex
!
! Read HEADER section with some initialization data
hdrNode => item( getElementsByTagname(u, 'PP_HEADER'), 0 )
IF ( hasAttribute( hdrNode, 'generated') ) THEN
CALL extractDataAttribute(hdrNode, 'generated', upf%generated)
ELSE
upf%generated = ' '
END IF
IF ( hasAttribute( hdrNode, 'author') ) THEN
CALL extractDataAttribute(hdrNode, 'author', upf%author)
ELSE
upf%author = 'anonymous'
END IF
IF ( hasAttribute( hdrNode, 'date') ) THEN
CALL extractDataAttribute(hdrNode, 'date', upf%date)
ELSE
upf%date = ' '
END IF
IF ( hasAttribute( hdrNode, 'comment') ) THEN
CALL extractDataAttribute(hdrNode, 'comment', upf%comment)
ELSE
upf%comment = ' '
END IF
!
CALL extractDataAttribute(hdrNode, 'element', upf%psd)
CALL extractDataAttribute(hdrNode, 'pseudo_type', upf%typ)
CALL extractDataAttribute(hdrNode, 'relativistic', upf%rel)
!
CALL extractDataAttribute(hdrNode, 'is_ultrasoft', upf%tvanp, iostat = ios )
IF ( ios /= 0 ) THEN
CALL extractDataAttribute(hdrNode, 'is_ultrasoft', attr)
upf%tvanp = ( INDEX (attr, 'T') > 0 )
END IF
CALL extractDataAttribute(hdrNode, 'is_paw', upf%tpawp, iostat = ios)
IF ( ios /= 0 ) THEN
CALL extractDataAttribute(hdrNode, 'is_paw', attr)
upf%tpawp = ( INDEX (attr, 'T') > 0 )
END IF
!
IF ( hasAttribute ( hdrNode, 'is_coulomb')) THEN
CALL extractDataAttribute(hdrNode, 'is_coulomb', upf%tcoulombp, iostat = ios)
IF ( ios /= 0 ) THEN
CALL extractDataAttribute ( hdrNode, 'is_coulomb', attr)
upf%tcoulombp = ( INDEX ( attr, 'T') > 0 )
END IF
ELSE
upf%tcoulombp = .FALSE.
END IF
!
IF ( hasAttribute (hdrNode, 'has_so') ) THEN
CALL extractDataAttribute(hdrNode, 'has_so', upf%has_so , IOSTAT = ios )
IF ( ios /=0) THEN
CALL extractDataAttribute(hdrNode, 'has_so', attr)
upf%has_so = ( INDEX ( attr, 'T') > 0 )
END IF
ELSE
upf%has_so = .false.
END IF
IF ( hasAttribute( hdrNode, 'has_wfc') ) THEN
CALL extractDataAttribute(hdrNode, 'has_wfc', upf%has_wfc, IOSTAT = ios)
IF ( ios /= 0 ) THEN
CALL extractDataAttribute (hdrNode, 'has_wfc', attr)
upf%has_wfc = ( INDEX(attr, 'T' ) > 0 )
Replace iotk with FoX for reaiding XML UPF files. Included reading routine for new UPF format based on XML schema. Old UPF files may be not fully compliant with XML syntax, in case of parse errors an emended temporary copy is made in outdir and deleted after parsing is done git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13994 c92efa57-630b-4861-b058-cf58834340f0
2017-11-14 20:09:56 +08:00
END IF
Squashed commit of the following: Added write out of upf files with pp_pseudo schema: ld1 can now write with the pp_pseudo schema if the use_xsd logical variable is given in the inputp namelist with value .true. writing routines have been somewhat reorganized, the write_upf_module provides now the interface for both writing routines, actual code is instead in two specific modules. The pseudo_config type and the nullify_pseudo config subroutine have been moved in pseudo_types.f90 write_upf_v2.f90 modified to use FoX libraries instead of iotk cleanup and documentation added.
2018-01-26 02:06:59 +08:00
ELSE
upf%has_wfc = upf%tpawp
END IF
IF ( hasAttribute ( hdrNode, 'has_gipaw' )) THEN
CALL extractDataAttribute(hdrNode, 'has_gipaw', upf%has_gipaw, IOSTAT = ios )
IF ( ios /= 0 ) THEN
CALL extractDataAttribute(hdrNode, 'has_gipaw', attr )
upf%has_gipaw = ( INDEX ( attr, 'T') > 0 )
Replace iotk with FoX for reaiding XML UPF files. Included reading routine for new UPF format based on XML schema. Old UPF files may be not fully compliant with XML syntax, in case of parse errors an emended temporary copy is made in outdir and deleted after parsing is done git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13994 c92efa57-630b-4861-b058-cf58834340f0
2017-11-14 20:09:56 +08:00
END IF
Squashed commit of the following: Added write out of upf files with pp_pseudo schema: ld1 can now write with the pp_pseudo schema if the use_xsd logical variable is given in the inputp namelist with value .true. writing routines have been somewhat reorganized, the write_upf_module provides now the interface for both writing routines, actual code is instead in two specific modules. The pseudo_config type and the nullify_pseudo config subroutine have been moved in pseudo_types.f90 write_upf_v2.f90 modified to use FoX libraries instead of iotk cleanup and documentation added.
2018-01-26 02:06:59 +08:00
ELSE
upf%has_gipaw = .false.
END IF
!EMINE
IF ( hasAttribute ( hdrNode, 'paw_as_gipaw') ) THEN
CALL extractDataAttribute(hdrNode, 'paw_as_gipaw', upf%paw_as_gipaw, IOSTAT = ios )
IF ( ios /= 0 ) THEN
CALL extractDataAttribute(hdrNode, 'paw_as_gipaw', attr )
upf%paw_as_gipaw = ( INDEX(attr, 'T') > 0 )
Replace iotk with FoX for reaiding XML UPF files. Included reading routine for new UPF format based on XML schema. Old UPF files may be not fully compliant with XML syntax, in case of parse errors an emended temporary copy is made in outdir and deleted after parsing is done git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13994 c92efa57-630b-4861-b058-cf58834340f0
2017-11-14 20:09:56 +08:00
END IF
Squashed commit of the following: Added write out of upf files with pp_pseudo schema: ld1 can now write with the pp_pseudo schema if the use_xsd logical variable is given in the inputp namelist with value .true. writing routines have been somewhat reorganized, the write_upf_module provides now the interface for both writing routines, actual code is instead in two specific modules. The pseudo_config type and the nullify_pseudo config subroutine have been moved in pseudo_types.f90 write_upf_v2.f90 modified to use FoX libraries instead of iotk cleanup and documentation added.
2018-01-26 02:06:59 +08:00
ELSE
upf%paw_as_gipaw = .false.
END IF
!
CALL extractDataAttribute(hdrNode, 'core_correction',upf%nlcc, IOSTAT = ios)
IF ( ios /= 0 ) THEN
CALL extractDataAttribute(hdrNode, 'core_correction', attr )
upf%nlcc = ( INDEX( attr, 'T') > 0 )
END IF
!
CALL extractDataAttribute(hdrNode, 'functional', dft_buffer)
len_buffer=len_trim(dft_buffer)
IF (len_buffer > len(upf%dft)) &
CALL errore('read_upf_v2','String defining DFT is too long',len_buffer)
upf%dft=TRIM(dft_buffer)
!
CALL extractDataAttribute (hdrNode, 'z_valence', upf%zp)
IF ( hasAttribute (hdrNode, 'total_psenergy') ) THEN
CALL extractDataAttribute (hdrNode, 'total_psenergy', upf%etotps)
Replace iotk with FoX for reaiding XML UPF files. Included reading routine for new UPF format based on XML schema. Old UPF files may be not fully compliant with XML syntax, in case of parse errors an emended temporary copy is made in outdir and deleted after parsing is done git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13994 c92efa57-630b-4861-b058-cf58834340f0
2017-11-14 20:09:56 +08:00
ELSE
Squashed commit of the following: Added write out of upf files with pp_pseudo schema: ld1 can now write with the pp_pseudo schema if the use_xsd logical variable is given in the inputp namelist with value .true. writing routines have been somewhat reorganized, the write_upf_module provides now the interface for both writing routines, actual code is instead in two specific modules. The pseudo_config type and the nullify_pseudo config subroutine have been moved in pseudo_types.f90 write_upf_v2.f90 modified to use FoX libraries instead of iotk cleanup and documentation added.
2018-01-26 02:06:59 +08:00
upf%etotps = 0._dp
Replace iotk with FoX for reaiding XML UPF files. Included reading routine for new UPF format based on XML schema. Old UPF files may be not fully compliant with XML syntax, in case of parse errors an emended temporary copy is made in outdir and deleted after parsing is done git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13994 c92efa57-630b-4861-b058-cf58834340f0
2017-11-14 20:09:56 +08:00
END IF
Squashed commit of the following: Added write out of upf files with pp_pseudo schema: ld1 can now write with the pp_pseudo schema if the use_xsd logical variable is given in the inputp namelist with value .true. writing routines have been somewhat reorganized, the write_upf_module provides now the interface for both writing routines, actual code is instead in two specific modules. The pseudo_config type and the nullify_pseudo config subroutine have been moved in pseudo_types.f90 write_upf_v2.f90 modified to use FoX libraries instead of iotk cleanup and documentation added.
2018-01-26 02:06:59 +08:00
IF ( hasAttribute (hdrNode, 'wfc_cutoff') ) THEN
CALL extractDataAttribute (hdrNode, 'wfc_cutoff', upf%ecutwfc )
Replace iotk with FoX for reaiding XML UPF files. Included reading routine for new UPF format based on XML schema. Old UPF files may be not fully compliant with XML syntax, in case of parse errors an emended temporary copy is made in outdir and deleted after parsing is done git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13994 c92efa57-630b-4861-b058-cf58834340f0
2017-11-14 20:09:56 +08:00
ELSE
Squashed commit of the following: Added write out of upf files with pp_pseudo schema: ld1 can now write with the pp_pseudo schema if the use_xsd logical variable is given in the inputp namelist with value .true. writing routines have been somewhat reorganized, the write_upf_module provides now the interface for both writing routines, actual code is instead in two specific modules. The pseudo_config type and the nullify_pseudo config subroutine have been moved in pseudo_types.f90 write_upf_v2.f90 modified to use FoX libraries instead of iotk cleanup and documentation added.
2018-01-26 02:06:59 +08:00
upf%ecutwfc = 0._dp
Replace iotk with FoX for reaiding XML UPF files. Included reading routine for new UPF format based on XML schema. Old UPF files may be not fully compliant with XML syntax, in case of parse errors an emended temporary copy is made in outdir and deleted after parsing is done git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13994 c92efa57-630b-4861-b058-cf58834340f0
2017-11-14 20:09:56 +08:00
END IF
Squashed commit of the following: Added write out of upf files with pp_pseudo schema: ld1 can now write with the pp_pseudo schema if the use_xsd logical variable is given in the inputp namelist with value .true. writing routines have been somewhat reorganized, the write_upf_module provides now the interface for both writing routines, actual code is instead in two specific modules. The pseudo_config type and the nullify_pseudo config subroutine have been moved in pseudo_types.f90 write_upf_v2.f90 modified to use FoX libraries instead of iotk cleanup and documentation added.
2018-01-26 02:06:59 +08:00
IF ( hasAttribute (hdrNode, 'rho_cutoff') ) THEN
CALL extractDataAttribute (hdrNode, 'rho_cutoff', upf%ecutrho)
Replace iotk with FoX for reaiding XML UPF files. Included reading routine for new UPF format based on XML schema. Old UPF files may be not fully compliant with XML syntax, in case of parse errors an emended temporary copy is made in outdir and deleted after parsing is done git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13994 c92efa57-630b-4861-b058-cf58834340f0
2017-11-14 20:09:56 +08:00
ELSE
Squashed commit of the following: Added write out of upf files with pp_pseudo schema: ld1 can now write with the pp_pseudo schema if the use_xsd logical variable is given in the inputp namelist with value .true. writing routines have been somewhat reorganized, the write_upf_module provides now the interface for both writing routines, actual code is instead in two specific modules. The pseudo_config type and the nullify_pseudo config subroutine have been moved in pseudo_types.f90 write_upf_v2.f90 modified to use FoX libraries instead of iotk cleanup and documentation added.
2018-01-26 02:06:59 +08:00
upf%ecutrho = 0._dp
Replace iotk with FoX for reaiding XML UPF files. Included reading routine for new UPF format based on XML schema. Old UPF files may be not fully compliant with XML syntax, in case of parse errors an emended temporary copy is made in outdir and deleted after parsing is done git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13994 c92efa57-630b-4861-b058-cf58834340f0
2017-11-14 20:09:56 +08:00
END IF
Squashed commit of the following: Added write out of upf files with pp_pseudo schema: ld1 can now write with the pp_pseudo schema if the use_xsd logical variable is given in the inputp namelist with value .true. writing routines have been somewhat reorganized, the write_upf_module provides now the interface for both writing routines, actual code is instead in two specific modules. The pseudo_config type and the nullify_pseudo config subroutine have been moved in pseudo_types.f90 write_upf_v2.f90 modified to use FoX libraries instead of iotk cleanup and documentation added.
2018-01-26 02:06:59 +08:00
IF ( hasAttribute ( hdrNode, 'l_max' ) ) THEN
CALL extractDataAttribute (hdrNode, 'l_max', upf%lmax)
ELSE
upf%lmax =0
END IF
IF ( hasAttribute ( hdrNode, 'l_max_rho') ) THEN
CALL extractDataAttribute (hdrNode, 'l_max_rho', upf%lmax_rho)
Replace iotk with FoX for reaiding XML UPF files. Included reading routine for new UPF format based on XML schema. Old UPF files may be not fully compliant with XML syntax, in case of parse errors an emended temporary copy is made in outdir and deleted after parsing is done git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13994 c92efa57-630b-4861-b058-cf58834340f0
2017-11-14 20:09:56 +08:00
ELSE
Squashed commit of the following: Added write out of upf files with pp_pseudo schema: ld1 can now write with the pp_pseudo schema if the use_xsd logical variable is given in the inputp namelist with value .true. writing routines have been somewhat reorganized, the write_upf_module provides now the interface for both writing routines, actual code is instead in two specific modules. The pseudo_config type and the nullify_pseudo config subroutine have been moved in pseudo_types.f90 write_upf_v2.f90 modified to use FoX libraries instead of iotk cleanup and documentation added.
2018-01-26 02:06:59 +08:00
upf%lmax_rho = 2*upf%lmax
Replace iotk with FoX for reaiding XML UPF files. Included reading routine for new UPF format based on XML schema. Old UPF files may be not fully compliant with XML syntax, in case of parse errors an emended temporary copy is made in outdir and deleted after parsing is done git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13994 c92efa57-630b-4861-b058-cf58834340f0
2017-11-14 20:09:56 +08:00
END IF
Squashed commit of the following: Added write out of upf files with pp_pseudo schema: ld1 can now write with the pp_pseudo schema if the use_xsd logical variable is given in the inputp namelist with value .true. writing routines have been somewhat reorganized, the write_upf_module provides now the interface for both writing routines, actual code is instead in two specific modules. The pseudo_config type and the nullify_pseudo config subroutine have been moved in pseudo_types.f90 write_upf_v2.f90 modified to use FoX libraries instead of iotk cleanup and documentation added.
2018-01-26 02:06:59 +08:00
IF ( hasAttribute ( hdrNode, 'l_local') ) THEN
CALL extractDataAttribute (hdrNode, 'l_local', upf%lloc )
ELSE
upf%lloc = 0
Replace iotk with FoX for reaiding XML UPF files. Included reading routine for new UPF format based on XML schema. Old UPF files may be not fully compliant with XML syntax, in case of parse errors an emended temporary copy is made in outdir and deleted after parsing is done git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13994 c92efa57-630b-4861-b058-cf58834340f0
2017-11-14 20:09:56 +08:00
END IF
Squashed commit of the following: Added write out of upf files with pp_pseudo schema: ld1 can now write with the pp_pseudo schema if the use_xsd logical variable is given in the inputp namelist with value .true. writing routines have been somewhat reorganized, the write_upf_module provides now the interface for both writing routines, actual code is instead in two specific modules. The pseudo_config type and the nullify_pseudo config subroutine have been moved in pseudo_types.f90 write_upf_v2.f90 modified to use FoX libraries instead of iotk cleanup and documentation added.
2018-01-26 02:06:59 +08:00
CALL extractDataAttribute (hdrNode, 'mesh_size', upf%mesh)
CALL extractDataAttribute (hdrNode, 'number_of_wfc', upf%nwfc)
CALL extractDataAttribute (hdrNode, 'number_of_proj', upf%nbeta)
This is a quite complex check-in, but actually not very much is done. Changelog follows. LP UPF file format updated completely, UPFv2 introduced: * ld1.x can still produce old format, with the switch upf_v1_format=.true. in inputp this is disabled by default, but we can discuss if it should be the opposite. * pw.x cp.x and all utilities should notice no difference * some utilities in upftools still need to be updated, anyway conversion UPFv1 to UPFv2 is very easy, so this should be no big issue * starting from now to produce an UPF file you need to fill the pseudo_upf derivedd type and feed it to write_upf woutine in upf_module (Modules/upf.f90) * extensive use of iotk I have tried to make the new format as self contained as possible, e.g. there should be minimal need for post-processing after the data is read, no more reconstruction of known quantities, and no more odd syntax to save negligible quantity of space. Also the human readable section is a bit richer, all the rest is more machine readable. I hope this will not cause any throuble, and tried really hard to, all examples and all tests works as fine as before and gives (what really looks like) the same results. Other changes that I needed to make: * radial grids are now allocatable, they management is a bit less of a hack too * paw and uspp augmentation are stored in the same place * paw print total all-electron energy if all atoms are paw, not very useful, but nice * most of the pseudopotential-writing reading files have been renamed to some more logical name, I spare you the list. E.g. read_oldpseudo -> read_pseudo_rrkj3 * paw_t derived type was only used in atomic, so I have put it there (as the pseudo_type module take ages to recompile it was awkward to leave it there). PAW tests inserted in test/ there are 6 of them, as a consequence I have also put 5 paw pseudopotentials in the pseudo/ directory. I will update the PAW scf examples soon, by deleting them (as running a pw with a PAW pseudopotential requires no option at all). PAW generation examples should be updated. A lot of small bugfixes here & there mostly uninitialized variables or unallocated pointers used as subrotuine arguments. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4769 c92efa57-630b-4861-b058-cf58834340f0
2008-04-03 23:50:43 +08:00
!
RETURN
Internal routines read_something renamed read_upf_something to avoid confusion git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8634 c92efa57-630b-4861-b058-cf58834340f0
2012-02-14 04:29:47 +08:00
END SUBROUTINE read_upf_header
This is a quite complex check-in, but actually not very much is done. Changelog follows. LP UPF file format updated completely, UPFv2 introduced: * ld1.x can still produce old format, with the switch upf_v1_format=.true. in inputp this is disabled by default, but we can discuss if it should be the opposite. * pw.x cp.x and all utilities should notice no difference * some utilities in upftools still need to be updated, anyway conversion UPFv1 to UPFv2 is very easy, so this should be no big issue * starting from now to produce an UPF file you need to fill the pseudo_upf derivedd type and feed it to write_upf woutine in upf_module (Modules/upf.f90) * extensive use of iotk I have tried to make the new format as self contained as possible, e.g. there should be minimal need for post-processing after the data is read, no more reconstruction of known quantities, and no more odd syntax to save negligible quantity of space. Also the human readable section is a bit richer, all the rest is more machine readable. I hope this will not cause any throuble, and tried really hard to, all examples and all tests works as fine as before and gives (what really looks like) the same results. Other changes that I needed to make: * radial grids are now allocatable, they management is a bit less of a hack too * paw and uspp augmentation are stored in the same place * paw print total all-electron energy if all atoms are paw, not very useful, but nice * most of the pseudopotential-writing reading files have been renamed to some more logical name, I spare you the list. E.g. read_oldpseudo -> read_pseudo_rrkj3 * paw_t derived type was only used in atomic, so I have put it there (as the pseudo_type module take ages to recompile it was awkward to leave it there). PAW tests inserted in test/ there are 6 of them, as a consequence I have also put 5 paw pseudopotentials in the pseudo/ directory. I will update the PAW scf examples soon, by deleting them (as running a pw with a PAW pseudopotential requires no option at all). PAW generation examples should be updated. A lot of small bugfixes here & there mostly uninitialized variables or unallocated pointers used as subrotuine arguments. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4769 c92efa57-630b-4861-b058-cf58834340f0
2008-04-03 23:50:43 +08:00
!
Internal routines read_something renamed read_upf_something to avoid confusion git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8634 c92efa57-630b-4861-b058-cf58834340f0
2012-02-14 04:29:47 +08:00
SUBROUTINE read_upf_mesh(u, upf, grid)
This is a quite complex check-in, but actually not very much is done. Changelog follows. LP UPF file format updated completely, UPFv2 introduced: * ld1.x can still produce old format, with the switch upf_v1_format=.true. in inputp this is disabled by default, but we can discuss if it should be the opposite. * pw.x cp.x and all utilities should notice no difference * some utilities in upftools still need to be updated, anyway conversion UPFv1 to UPFv2 is very easy, so this should be no big issue * starting from now to produce an UPF file you need to fill the pseudo_upf derivedd type and feed it to write_upf woutine in upf_module (Modules/upf.f90) * extensive use of iotk I have tried to make the new format as self contained as possible, e.g. there should be minimal need for post-processing after the data is read, no more reconstruction of known quantities, and no more odd syntax to save negligible quantity of space. Also the human readable section is a bit richer, all the rest is more machine readable. I hope this will not cause any throuble, and tried really hard to, all examples and all tests works as fine as before and gives (what really looks like) the same results. Other changes that I needed to make: * radial grids are now allocatable, they management is a bit less of a hack too * paw and uspp augmentation are stored in the same place * paw print total all-electron energy if all atoms are paw, not very useful, but nice * most of the pseudopotential-writing reading files have been renamed to some more logical name, I spare you the list. E.g. read_oldpseudo -> read_pseudo_rrkj3 * paw_t derived type was only used in atomic, so I have put it there (as the pseudo_type module take ages to recompile it was awkward to leave it there). PAW tests inserted in test/ there are 6 of them, as a consequence I have also put 5 paw pseudopotentials in the pseudo/ directory. I will update the PAW scf examples soon, by deleting them (as running a pw with a PAW pseudopotential requires no option at all). PAW generation examples should be updated. A lot of small bugfixes here & there mostly uninitialized variables or unallocated pointers used as subrotuine arguments. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4769 c92efa57-630b-4861-b058-cf58834340f0
2008-04-03 23:50:43 +08:00
USE radial_grids, ONLY: allocate_radial_grid
IMPLICIT NONE
Replace iotk with FoX for reaiding XML UPF files. Included reading routine for new UPF format based on XML schema. Old UPF files may be not fully compliant with XML syntax, in case of parse errors an emended temporary copy is made in outdir and deleted after parsing is done git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13994 c92efa57-630b-4861-b058-cf58834340f0
2017-11-14 20:09:56 +08:00
TYPE (Node),POINTER,INTENT(IN) :: u ! i/o unit
TYPE(pseudo_upf),INTENT(INOUT) :: upf ! the pseudo data
This is a quite complex check-in, but actually not very much is done. Changelog follows. LP UPF file format updated completely, UPFv2 introduced: * ld1.x can still produce old format, with the switch upf_v1_format=.true. in inputp this is disabled by default, but we can discuss if it should be the opposite. * pw.x cp.x and all utilities should notice no difference * some utilities in upftools still need to be updated, anyway conversion UPFv1 to UPFv2 is very easy, so this should be no big issue * starting from now to produce an UPF file you need to fill the pseudo_upf derivedd type and feed it to write_upf woutine in upf_module (Modules/upf.f90) * extensive use of iotk I have tried to make the new format as self contained as possible, e.g. there should be minimal need for post-processing after the data is read, no more reconstruction of known quantities, and no more odd syntax to save negligible quantity of space. Also the human readable section is a bit richer, all the rest is more machine readable. I hope this will not cause any throuble, and tried really hard to, all examples and all tests works as fine as before and gives (what really looks like) the same results. Other changes that I needed to make: * radial grids are now allocatable, they management is a bit less of a hack too * paw and uspp augmentation are stored in the same place * paw print total all-electron energy if all atoms are paw, not very useful, but nice * most of the pseudopotential-writing reading files have been renamed to some more logical name, I spare you the list. E.g. read_oldpseudo -> read_pseudo_rrkj3 * paw_t derived type was only used in atomic, so I have put it there (as the pseudo_type module take ages to recompile it was awkward to leave it there). PAW tests inserted in test/ there are 6 of them, as a consequence I have also put 5 paw pseudopotentials in the pseudo/ directory. I will update the PAW scf examples soon, by deleting them (as running a pw with a PAW pseudopotential requires no option at all). PAW generation examples should be updated. A lot of small bugfixes here & there mostly uninitialized variables or unallocated pointers used as subrotuine arguments. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4769 c92efa57-630b-4861-b058-cf58834340f0
2008-04-03 23:50:43 +08:00
TYPE(radial_grid_type),OPTIONAL,INTENT(INOUT),TARGET :: grid
!
INTEGER :: ierr ! /= 0 if something went wrong
the new FoX based upf v2 reader was not working for files with gipaw data, some cleanup git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@14022 c92efa57-630b-4861-b058-cf58834340f0
2017-11-30 01:50:28 +08:00
TYPE (Node),POINTER :: mshNode, locNode
Replace iotk with FoX for reaiding XML UPF files. Included reading routine for new UPF format based on XML schema. Old UPF files may be not fully compliant with XML syntax, in case of parse errors an emended temporary copy is made in outdir and deleted after parsing is done git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13994 c92efa57-630b-4861-b058-cf58834340f0
2017-11-14 20:09:56 +08:00
!
This is a quite complex check-in, but actually not very much is done. Changelog follows. LP UPF file format updated completely, UPFv2 introduced: * ld1.x can still produce old format, with the switch upf_v1_format=.true. in inputp this is disabled by default, but we can discuss if it should be the opposite. * pw.x cp.x and all utilities should notice no difference * some utilities in upftools still need to be updated, anyway conversion UPFv1 to UPFv2 is very easy, so this should be no big issue * starting from now to produce an UPF file you need to fill the pseudo_upf derivedd type and feed it to write_upf woutine in upf_module (Modules/upf.f90) * extensive use of iotk I have tried to make the new format as self contained as possible, e.g. there should be minimal need for post-processing after the data is read, no more reconstruction of known quantities, and no more odd syntax to save negligible quantity of space. Also the human readable section is a bit richer, all the rest is more machine readable. I hope this will not cause any throuble, and tried really hard to, all examples and all tests works as fine as before and gives (what really looks like) the same results. Other changes that I needed to make: * radial grids are now allocatable, they management is a bit less of a hack too * paw and uspp augmentation are stored in the same place * paw print total all-electron energy if all atoms are paw, not very useful, but nice * most of the pseudopotential-writing reading files have been renamed to some more logical name, I spare you the list. E.g. read_oldpseudo -> read_pseudo_rrkj3 * paw_t derived type was only used in atomic, so I have put it there (as the pseudo_type module take ages to recompile it was awkward to leave it there). PAW tests inserted in test/ there are 6 of them, as a consequence I have also put 5 paw pseudopotentials in the pseudo/ directory. I will update the PAW scf examples soon, by deleting them (as running a pw with a PAW pseudopotential requires no option at all). PAW generation examples should be updated. A lot of small bugfixes here & there mostly uninitialized variables or unallocated pointers used as subrotuine arguments. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4769 c92efa57-630b-4861-b058-cf58834340f0
2008-04-03 23:50:43 +08:00
LOGICAL :: found
!
Replace iotk with FoX for reaiding XML UPF files. Included reading routine for new UPF format based on XML schema. Old UPF files may be not fully compliant with XML syntax, in case of parse errors an emended temporary copy is made in outdir and deleted after parsing is done git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13994 c92efa57-630b-4861-b058-cf58834340f0
2017-11-14 20:09:56 +08:00
mshNode => item( getElementsByTagname(u, 'PP_MESH'),0 )
mesh attributes should be treated as optional particularly dx and xmin which are not defined for all type of meshes
2018-03-21 05:12:16 +08:00
IF ( hasAttribute(mshNode, 'dx')) CALL extractDataAttribute(mshNode, 'dx', upf%dx )
Replace iotk with FoX for reaiding XML UPF files. Included reading routine for new UPF format based on XML schema. Old UPF files may be not fully compliant with XML syntax, in case of parse errors an emended temporary copy is made in outdir and deleted after parsing is done git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13994 c92efa57-630b-4861-b058-cf58834340f0
2017-11-14 20:09:56 +08:00
IF ( hasAttribute (mshNode, 'mesh')) &
CALL extractDataAttribute(mshNode, 'mesh', upf%mesh )
mesh attributes should be treated as optional particularly dx and xmin which are not defined for all type of meshes
2018-03-21 05:12:16 +08:00
IF ( hasAttribute ( mshNode, 'xmin') ) CALL extractDataAttribute(mshNode, 'xmin', upf%xmin )
IF ( hasAttribute ( mshNode, 'rmax') ) CALL extractDataAttribute(mshNode, 'rmax', upf%rmax )
IF ( hasAttribute ( mshNode, 'zmesh') ) CALL extractDataAttribute(mshNode, 'zmesh',upf%zmesh )
This is a quite complex check-in, but actually not very much is done. Changelog follows. LP UPF file format updated completely, UPFv2 introduced: * ld1.x can still produce old format, with the switch upf_v1_format=.true. in inputp this is disabled by default, but we can discuss if it should be the opposite. * pw.x cp.x and all utilities should notice no difference * some utilities in upftools still need to be updated, anyway conversion UPFv1 to UPFv2 is very easy, so this should be no big issue * starting from now to produce an UPF file you need to fill the pseudo_upf derivedd type and feed it to write_upf woutine in upf_module (Modules/upf.f90) * extensive use of iotk I have tried to make the new format as self contained as possible, e.g. there should be minimal need for post-processing after the data is read, no more reconstruction of known quantities, and no more odd syntax to save negligible quantity of space. Also the human readable section is a bit richer, all the rest is more machine readable. I hope this will not cause any throuble, and tried really hard to, all examples and all tests works as fine as before and gives (what really looks like) the same results. Other changes that I needed to make: * radial grids are now allocatable, they management is a bit less of a hack too * paw and uspp augmentation are stored in the same place * paw print total all-electron energy if all atoms are paw, not very useful, but nice * most of the pseudopotential-writing reading files have been renamed to some more logical name, I spare you the list. E.g. read_oldpseudo -> read_pseudo_rrkj3 * paw_t derived type was only used in atomic, so I have put it there (as the pseudo_type module take ages to recompile it was awkward to leave it there). PAW tests inserted in test/ there are 6 of them, as a consequence I have also put 5 paw pseudopotentials in the pseudo/ directory. I will update the PAW scf examples soon, by deleting them (as running a pw with a PAW pseudopotential requires no option at all). PAW generation examples should be updated. A lot of small bugfixes here & there mostly uninitialized variables or unallocated pointers used as subrotuine arguments. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4769 c92efa57-630b-4861-b058-cf58834340f0
2008-04-03 23:50:43 +08:00
IF (present(grid)) THEN
CALL allocate_radial_grid(grid, upf%mesh)
!
grid%dx = upf%dx
grid%mesh = upf%mesh
grid%xmin = upf%xmin
grid%rmax = upf%rmax
grid%zmesh = upf%zmesh
!
upf%grid => grid
upf%r => upf%grid%r
upf%rab => upf%grid%rab
ELSE
ALLOCATE( upf%r( upf%mesh ), upf%rab( upf%mesh ) )
ENDIF
!
the new FoX based upf v2 reader was not working for files with gipaw data, some cleanup git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@14022 c92efa57-630b-4861-b058-cf58834340f0
2017-11-30 01:50:28 +08:00
locNode => item( getElementsByTagname( mshNode, 'PP_R'), 0 )
CALL extractDataContent(locNode, upf%r(1:upf%mesh))
Replace iotk with FoX for reaiding XML UPF files. Included reading routine for new UPF format based on XML schema. Old UPF files may be not fully compliant with XML syntax, in case of parse errors an emended temporary copy is made in outdir and deleted after parsing is done git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13994 c92efa57-630b-4861-b058-cf58834340f0
2017-11-14 20:09:56 +08:00
!
the new FoX based upf v2 reader was not working for files with gipaw data, some cleanup git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@14022 c92efa57-630b-4861-b058-cf58834340f0
2017-11-30 01:50:28 +08:00
locNode => item(getElementsByTagname( mshNode, 'PP_RAB'), 0)
CALL extractDataContent(locNode, upf%rab(1:upf%mesh))
This is a quite complex check-in, but actually not very much is done. Changelog follows. LP UPF file format updated completely, UPFv2 introduced: * ld1.x can still produce old format, with the switch upf_v1_format=.true. in inputp this is disabled by default, but we can discuss if it should be the opposite. * pw.x cp.x and all utilities should notice no difference * some utilities in upftools still need to be updated, anyway conversion UPFv1 to UPFv2 is very easy, so this should be no big issue * starting from now to produce an UPF file you need to fill the pseudo_upf derivedd type and feed it to write_upf woutine in upf_module (Modules/upf.f90) * extensive use of iotk I have tried to make the new format as self contained as possible, e.g. there should be minimal need for post-processing after the data is read, no more reconstruction of known quantities, and no more odd syntax to save negligible quantity of space. Also the human readable section is a bit richer, all the rest is more machine readable. I hope this will not cause any throuble, and tried really hard to, all examples and all tests works as fine as before and gives (what really looks like) the same results. Other changes that I needed to make: * radial grids are now allocatable, they management is a bit less of a hack too * paw and uspp augmentation are stored in the same place * paw print total all-electron energy if all atoms are paw, not very useful, but nice * most of the pseudopotential-writing reading files have been renamed to some more logical name, I spare you the list. E.g. read_oldpseudo -> read_pseudo_rrkj3 * paw_t derived type was only used in atomic, so I have put it there (as the pseudo_type module take ages to recompile it was awkward to leave it there). PAW tests inserted in test/ there are 6 of them, as a consequence I have also put 5 paw pseudopotentials in the pseudo/ directory. I will update the PAW scf examples soon, by deleting them (as running a pw with a PAW pseudopotential requires no option at all). PAW generation examples should be updated. A lot of small bugfixes here & there mostly uninitialized variables or unallocated pointers used as subrotuine arguments. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4769 c92efa57-630b-4861-b058-cf58834340f0
2008-04-03 23:50:43 +08:00
!
IF (present(grid)) THEN
! Reconstruct additional grids
upf%grid%r2 = upf%r**2
upf%grid%sqr = sqrt(upf%r)
The "grid" structure contains, in addition to r(i) and to rab(i) = dr(i)/di, a number of other arrays, such as r^2, sqrt(r), r^-1, r^-2, r^-3. The latter three are computed when the PP file is read. If the radial grid starts from r=0, a divide-by-zero error is produced (I noticed this with SG15 PP's, not sure how this hadn't been noticed before). For the time being, I have just added a check. I don't think it is a wise choice to compute and bring around those arrays, though: they should be produced locally when needed. Since they are used with PAW; I guess that QE will fail with PAW and r=0 grids (likely not yet available, but it may happen in the future) (cherry picked from commit 3bd00c49e416668779e5c2f688e199183f5119e4)
2018-02-26 01:36:18 +08:00
! Prevent FP error if r(1) = 0
IF ( upf%r(1) > 1.0D-16) THEN
upf%grid%rm1 = upf%r**(-1)
upf%grid%rm2 = upf%r**(-2)
upf%grid%rm3 = upf%r**(-3)
ELSE
upf%grid%rm1(1) =0.0_dp
upf%grid%rm2(1) =0.0_dp
upf%grid%rm3(1) =0.0_dp
upf%grid%rm1(2:) = upf%r(2:)**(-1)
upf%grid%rm2(2:) = upf%r(2:)**(-2)
upf%grid%rm3(2:) = upf%r(2:)**(-3)
END IF
This is a quite complex check-in, but actually not very much is done. Changelog follows. LP UPF file format updated completely, UPFv2 introduced: * ld1.x can still produce old format, with the switch upf_v1_format=.true. in inputp this is disabled by default, but we can discuss if it should be the opposite. * pw.x cp.x and all utilities should notice no difference * some utilities in upftools still need to be updated, anyway conversion UPFv1 to UPFv2 is very easy, so this should be no big issue * starting from now to produce an UPF file you need to fill the pseudo_upf derivedd type and feed it to write_upf woutine in upf_module (Modules/upf.f90) * extensive use of iotk I have tried to make the new format as self contained as possible, e.g. there should be minimal need for post-processing after the data is read, no more reconstruction of known quantities, and no more odd syntax to save negligible quantity of space. Also the human readable section is a bit richer, all the rest is more machine readable. I hope this will not cause any throuble, and tried really hard to, all examples and all tests works as fine as before and gives (what really looks like) the same results. Other changes that I needed to make: * radial grids are now allocatable, they management is a bit less of a hack too * paw and uspp augmentation are stored in the same place * paw print total all-electron energy if all atoms are paw, not very useful, but nice * most of the pseudopotential-writing reading files have been renamed to some more logical name, I spare you the list. E.g. read_oldpseudo -> read_pseudo_rrkj3 * paw_t derived type was only used in atomic, so I have put it there (as the pseudo_type module take ages to recompile it was awkward to leave it there). PAW tests inserted in test/ there are 6 of them, as a consequence I have also put 5 paw pseudopotentials in the pseudo/ directory. I will update the PAW scf examples soon, by deleting them (as running a pw with a PAW pseudopotential requires no option at all). PAW generation examples should be updated. A lot of small bugfixes here & there mostly uninitialized variables or unallocated pointers used as subrotuine arguments. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4769 c92efa57-630b-4861-b058-cf58834340f0
2008-04-03 23:50:43 +08:00
ENDIF
!
RETURN
Internal routines read_something renamed read_upf_something to avoid confusion git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8634 c92efa57-630b-4861-b058-cf58834340f0
2012-02-14 04:29:47 +08:00
END SUBROUTINE read_upf_mesh
This is a quite complex check-in, but actually not very much is done. Changelog follows. LP UPF file format updated completely, UPFv2 introduced: * ld1.x can still produce old format, with the switch upf_v1_format=.true. in inputp this is disabled by default, but we can discuss if it should be the opposite. * pw.x cp.x and all utilities should notice no difference * some utilities in upftools still need to be updated, anyway conversion UPFv1 to UPFv2 is very easy, so this should be no big issue * starting from now to produce an UPF file you need to fill the pseudo_upf derivedd type and feed it to write_upf woutine in upf_module (Modules/upf.f90) * extensive use of iotk I have tried to make the new format as self contained as possible, e.g. there should be minimal need for post-processing after the data is read, no more reconstruction of known quantities, and no more odd syntax to save negligible quantity of space. Also the human readable section is a bit richer, all the rest is more machine readable. I hope this will not cause any throuble, and tried really hard to, all examples and all tests works as fine as before and gives (what really looks like) the same results. Other changes that I needed to make: * radial grids are now allocatable, they management is a bit less of a hack too * paw and uspp augmentation are stored in the same place * paw print total all-electron energy if all atoms are paw, not very useful, but nice * most of the pseudopotential-writing reading files have been renamed to some more logical name, I spare you the list. E.g. read_oldpseudo -> read_pseudo_rrkj3 * paw_t derived type was only used in atomic, so I have put it there (as the pseudo_type module take ages to recompile it was awkward to leave it there). PAW tests inserted in test/ there are 6 of them, as a consequence I have also put 5 paw pseudopotentials in the pseudo/ directory. I will update the PAW scf examples soon, by deleting them (as running a pw with a PAW pseudopotential requires no option at all). PAW generation examples should be updated. A lot of small bugfixes here & there mostly uninitialized variables or unallocated pointers used as subrotuine arguments. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4769 c92efa57-630b-4861-b058-cf58834340f0
2008-04-03 23:50:43 +08:00
!
Internal routines read_something renamed read_upf_something to avoid confusion git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8634 c92efa57-630b-4861-b058-cf58834340f0
2012-02-14 04:29:47 +08:00
SUBROUTINE read_upf_nonlocal(u, upf)
This is a quite complex check-in, but actually not very much is done. Changelog follows. LP UPF file format updated completely, UPFv2 introduced: * ld1.x can still produce old format, with the switch upf_v1_format=.true. in inputp this is disabled by default, but we can discuss if it should be the opposite. * pw.x cp.x and all utilities should notice no difference * some utilities in upftools still need to be updated, anyway conversion UPFv1 to UPFv2 is very easy, so this should be no big issue * starting from now to produce an UPF file you need to fill the pseudo_upf derivedd type and feed it to write_upf woutine in upf_module (Modules/upf.f90) * extensive use of iotk I have tried to make the new format as self contained as possible, e.g. there should be minimal need for post-processing after the data is read, no more reconstruction of known quantities, and no more odd syntax to save negligible quantity of space. Also the human readable section is a bit richer, all the rest is more machine readable. I hope this will not cause any throuble, and tried really hard to, all examples and all tests works as fine as before and gives (what really looks like) the same results. Other changes that I needed to make: * radial grids are now allocatable, they management is a bit less of a hack too * paw and uspp augmentation are stored in the same place * paw print total all-electron energy if all atoms are paw, not very useful, but nice * most of the pseudopotential-writing reading files have been renamed to some more logical name, I spare you the list. E.g. read_oldpseudo -> read_pseudo_rrkj3 * paw_t derived type was only used in atomic, so I have put it there (as the pseudo_type module take ages to recompile it was awkward to leave it there). PAW tests inserted in test/ there are 6 of them, as a consequence I have also put 5 paw pseudopotentials in the pseudo/ directory. I will update the PAW scf examples soon, by deleting them (as running a pw with a PAW pseudopotential requires no option at all). PAW generation examples should be updated. A lot of small bugfixes here & there mostly uninitialized variables or unallocated pointers used as subrotuine arguments. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4769 c92efa57-630b-4861-b058-cf58834340f0
2008-04-03 23:50:43 +08:00
IMPLICIT NONE
Replace iotk with FoX for reaiding XML UPF files. Included reading routine for new UPF format based on XML schema. Old UPF files may be not fully compliant with XML syntax, in case of parse errors an emended temporary copy is made in outdir and deleted after parsing is done git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13994 c92efa57-630b-4861-b058-cf58834340f0
2017-11-14 20:09:56 +08:00
TYPE(Node),POINTER,INTENT(IN) :: u ! i/o unit
This is a quite complex check-in, but actually not very much is done. Changelog follows. LP UPF file format updated completely, UPFv2 introduced: * ld1.x can still produce old format, with the switch upf_v1_format=.true. in inputp this is disabled by default, but we can discuss if it should be the opposite. * pw.x cp.x and all utilities should notice no difference * some utilities in upftools still need to be updated, anyway conversion UPFv1 to UPFv2 is very easy, so this should be no big issue * starting from now to produce an UPF file you need to fill the pseudo_upf derivedd type and feed it to write_upf woutine in upf_module (Modules/upf.f90) * extensive use of iotk I have tried to make the new format as self contained as possible, e.g. there should be minimal need for post-processing after the data is read, no more reconstruction of known quantities, and no more odd syntax to save negligible quantity of space. Also the human readable section is a bit richer, all the rest is more machine readable. I hope this will not cause any throuble, and tried really hard to, all examples and all tests works as fine as before and gives (what really looks like) the same results. Other changes that I needed to make: * radial grids are now allocatable, they management is a bit less of a hack too * paw and uspp augmentation are stored in the same place * paw print total all-electron energy if all atoms are paw, not very useful, but nice * most of the pseudopotential-writing reading files have been renamed to some more logical name, I spare you the list. E.g. read_oldpseudo -> read_pseudo_rrkj3 * paw_t derived type was only used in atomic, so I have put it there (as the pseudo_type module take ages to recompile it was awkward to leave it there). PAW tests inserted in test/ there are 6 of them, as a consequence I have also put 5 paw pseudopotentials in the pseudo/ directory. I will update the PAW scf examples soon, by deleting them (as running a pw with a PAW pseudopotential requires no option at all). PAW generation examples should be updated. A lot of small bugfixes here & there mostly uninitialized variables or unallocated pointers used as subrotuine arguments. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4769 c92efa57-630b-4861-b058-cf58834340f0
2008-04-03 23:50:43 +08:00
TYPE(pseudo_upf),INTENT(INOUT) :: upf ! the pseudo data
!
Replace iotk with FoX for reaiding XML UPF files. Included reading routine for new UPF format based on XML schema. Old UPF files may be not fully compliant with XML syntax, in case of parse errors an emended temporary copy is made in outdir and deleted after parsing is done git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13994 c92efa57-630b-4861-b058-cf58834340f0
2017-11-14 20:09:56 +08:00
!
the new FoX based upf v2 reader was not working for files with gipaw data, some cleanup git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@14022 c92efa57-630b-4861-b058-cf58834340f0
2017-11-30 01:50:28 +08:00
TYPE (Node),POINTER :: nlcNode, locNode,locNode1, locNode2, locNode3
Replace iotk with FoX for reaiding XML UPF files. Included reading routine for new UPF format based on XML schema. Old UPF files may be not fully compliant with XML syntax, in case of parse errors an emended temporary copy is made in outdir and deleted after parsing is done git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13994 c92efa57-630b-4861-b058-cf58834340f0
2017-11-14 20:09:56 +08:00
TYPE (nodeList),POINTER :: tmpList
This is a quite complex check-in, but actually not very much is done. Changelog follows. LP UPF file format updated completely, UPFv2 introduced: * ld1.x can still produce old format, with the switch upf_v1_format=.true. in inputp this is disabled by default, but we can discuss if it should be the opposite. * pw.x cp.x and all utilities should notice no difference * some utilities in upftools still need to be updated, anyway conversion UPFv1 to UPFv2 is very easy, so this should be no big issue * starting from now to produce an UPF file you need to fill the pseudo_upf derivedd type and feed it to write_upf woutine in upf_module (Modules/upf.f90) * extensive use of iotk I have tried to make the new format as self contained as possible, e.g. there should be minimal need for post-processing after the data is read, no more reconstruction of known quantities, and no more odd syntax to save negligible quantity of space. Also the human readable section is a bit richer, all the rest is more machine readable. I hope this will not cause any throuble, and tried really hard to, all examples and all tests works as fine as before and gives (what really looks like) the same results. Other changes that I needed to make: * radial grids are now allocatable, they management is a bit less of a hack too * paw and uspp augmentation are stored in the same place * paw print total all-electron energy if all atoms are paw, not very useful, but nice * most of the pseudopotential-writing reading files have been renamed to some more logical name, I spare you the list. E.g. read_oldpseudo -> read_pseudo_rrkj3 * paw_t derived type was only used in atomic, so I have put it there (as the pseudo_type module take ages to recompile it was awkward to leave it there). PAW tests inserted in test/ there are 6 of them, as a consequence I have also put 5 paw pseudopotentials in the pseudo/ directory. I will update the PAW scf examples soon, by deleting them (as running a pw with a PAW pseudopotential requires no option at all). PAW generation examples should be updated. A lot of small bugfixes here & there mostly uninitialized variables or unallocated pointers used as subrotuine arguments. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4769 c92efa57-630b-4861-b058-cf58834340f0
2008-04-03 23:50:43 +08:00
INTEGER :: nb,mb,ln,lm,l,nmb,ierr=0
!INTEGER :: nb_=-1,mb_=-1,l_=-1,nmb_=-1
REAL(DP):: zeros(upf%mesh)
Replace iotk with FoX for reaiding XML UPF files. Included reading routine for new UPF format based on XML schema. Old UPF files may be not fully compliant with XML syntax, in case of parse errors an emended temporary copy is made in outdir and deleted after parsing is done git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13994 c92efa57-630b-4861-b058-cf58834340f0
2017-11-14 20:09:56 +08:00
REAL(DP), ALLOCATABLE :: tmp_dbuffer(:)
This is a quite complex check-in, but actually not very much is done. Changelog follows. LP UPF file format updated completely, UPFv2 introduced: * ld1.x can still produce old format, with the switch upf_v1_format=.true. in inputp this is disabled by default, but we can discuss if it should be the opposite. * pw.x cp.x and all utilities should notice no difference * some utilities in upftools still need to be updated, anyway conversion UPFv1 to UPFv2 is very easy, so this should be no big issue * starting from now to produce an UPF file you need to fill the pseudo_upf derivedd type and feed it to write_upf woutine in upf_module (Modules/upf.f90) * extensive use of iotk I have tried to make the new format as self contained as possible, e.g. there should be minimal need for post-processing after the data is read, no more reconstruction of known quantities, and no more odd syntax to save negligible quantity of space. Also the human readable section is a bit richer, all the rest is more machine readable. I hope this will not cause any throuble, and tried really hard to, all examples and all tests works as fine as before and gives (what really looks like) the same results. Other changes that I needed to make: * radial grids are now allocatable, they management is a bit less of a hack too * paw and uspp augmentation are stored in the same place * paw print total all-electron energy if all atoms are paw, not very useful, but nice * most of the pseudopotential-writing reading files have been renamed to some more logical name, I spare you the list. E.g. read_oldpseudo -> read_pseudo_rrkj3 * paw_t derived type was only used in atomic, so I have put it there (as the pseudo_type module take ages to recompile it was awkward to leave it there). PAW tests inserted in test/ there are 6 of them, as a consequence I have also put 5 paw pseudopotentials in the pseudo/ directory. I will update the PAW scf examples soon, by deleting them (as running a pw with a PAW pseudopotential requires no option at all). PAW generation examples should be updated. A lot of small bugfixes here & there mostly uninitialized variables or unallocated pointers used as subrotuine arguments. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4769 c92efa57-630b-4861-b058-cf58834340f0
2008-04-03 23:50:43 +08:00
LOGICAL :: isnull, found
Replace iotk with FoX for reaiding XML UPF files. Included reading routine for new UPF format based on XML schema. Old UPF files may be not fully compliant with XML syntax, in case of parse errors an emended temporary copy is made in outdir and deleted after parsing is done git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13994 c92efa57-630b-4861-b058-cf58834340f0
2017-11-14 20:09:56 +08:00
CHARACTER(LEN = 256 ) :: attr
INTEGER :: ios
bugfix, thanks to GS LP git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4815 c92efa57-630b-4861-b058-cf58834340f0
2008-04-16 21:33:43 +08:00
zeros=0._dp
This is a quite complex check-in, but actually not very much is done. Changelog follows. LP UPF file format updated completely, UPFv2 introduced: * ld1.x can still produce old format, with the switch upf_v1_format=.true. in inputp this is disabled by default, but we can discuss if it should be the opposite. * pw.x cp.x and all utilities should notice no difference * some utilities in upftools still need to be updated, anyway conversion UPFv1 to UPFv2 is very easy, so this should be no big issue * starting from now to produce an UPF file you need to fill the pseudo_upf derivedd type and feed it to write_upf woutine in upf_module (Modules/upf.f90) * extensive use of iotk I have tried to make the new format as self contained as possible, e.g. there should be minimal need for post-processing after the data is read, no more reconstruction of known quantities, and no more odd syntax to save negligible quantity of space. Also the human readable section is a bit richer, all the rest is more machine readable. I hope this will not cause any throuble, and tried really hard to, all examples and all tests works as fine as before and gives (what really looks like) the same results. Other changes that I needed to make: * radial grids are now allocatable, they management is a bit less of a hack too * paw and uspp augmentation are stored in the same place * paw print total all-electron energy if all atoms are paw, not very useful, but nice * most of the pseudopotential-writing reading files have been renamed to some more logical name, I spare you the list. E.g. read_oldpseudo -> read_pseudo_rrkj3 * paw_t derived type was only used in atomic, so I have put it there (as the pseudo_type module take ages to recompile it was awkward to leave it there). PAW tests inserted in test/ there are 6 of them, as a consequence I have also put 5 paw pseudopotentials in the pseudo/ directory. I will update the PAW scf examples soon, by deleting them (as running a pw with a PAW pseudopotential requires no option at all). PAW generation examples should be updated. A lot of small bugfixes here & there mostly uninitialized variables or unallocated pointers used as subrotuine arguments. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4769 c92efa57-630b-4861-b058-cf58834340f0
2008-04-03 23:50:43 +08:00
!
Bug fix: Coulomb PP in UPF v.2 format was not working (courtesy of Andrea Ferretti) git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5550 c92efa57-630b-4861-b058-cf58834340f0
2009-05-05 15:11:40 +08:00
! modified by AF
!IF (upf%tcoulombp) RETURN
IF (upf%tcoulombp) upf%nbeta = 0
This is a quite complex check-in, but actually not very much is done. Changelog follows. LP UPF file format updated completely, UPFv2 introduced: * ld1.x can still produce old format, with the switch upf_v1_format=.true. in inputp this is disabled by default, but we can discuss if it should be the opposite. * pw.x cp.x and all utilities should notice no difference * some utilities in upftools still need to be updated, anyway conversion UPFv1 to UPFv2 is very easy, so this should be no big issue * starting from now to produce an UPF file you need to fill the pseudo_upf derivedd type and feed it to write_upf woutine in upf_module (Modules/upf.f90) * extensive use of iotk I have tried to make the new format as self contained as possible, e.g. there should be minimal need for post-processing after the data is read, no more reconstruction of known quantities, and no more odd syntax to save negligible quantity of space. Also the human readable section is a bit richer, all the rest is more machine readable. I hope this will not cause any throuble, and tried really hard to, all examples and all tests works as fine as before and gives (what really looks like) the same results. Other changes that I needed to make: * radial grids are now allocatable, they management is a bit less of a hack too * paw and uspp augmentation are stored in the same place * paw print total all-electron energy if all atoms are paw, not very useful, but nice * most of the pseudopotential-writing reading files have been renamed to some more logical name, I spare you the list. E.g. read_oldpseudo -> read_pseudo_rrkj3 * paw_t derived type was only used in atomic, so I have put it there (as the pseudo_type module take ages to recompile it was awkward to leave it there). PAW tests inserted in test/ there are 6 of them, as a consequence I have also put 5 paw pseudopotentials in the pseudo/ directory. I will update the PAW scf examples soon, by deleting them (as running a pw with a PAW pseudopotential requires no option at all). PAW generation examples should be updated. A lot of small bugfixes here & there mostly uninitialized variables or unallocated pointers used as subrotuine arguments. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4769 c92efa57-630b-4861-b058-cf58834340f0
2008-04-03 23:50:43 +08:00
!
! Allocate space for non-local part
Squashed commit of the following: Added write out of upf files with pp_pseudo schema: ld1 can now write with the pp_pseudo schema if the use_xsd logical variable is given in the inputp namelist with value .true. writing routines have been somewhat reorganized, the write_upf_module provides now the interface for both writing routines, actual code is instead in two specific modules. The pseudo_config type and the nullify_pseudo config subroutine have been moved in pseudo_types.f90 write_upf_v2.f90 modified to use FoX libraries instead of iotk cleanup and documentation added.
2018-01-26 02:06:59 +08:00
IF ( upf%nbeta == 0) THEN
This is a quite complex check-in, but actually not very much is done. Changelog follows. LP UPF file format updated completely, UPFv2 introduced: * ld1.x can still produce old format, with the switch upf_v1_format=.true. in inputp this is disabled by default, but we can discuss if it should be the opposite. * pw.x cp.x and all utilities should notice no difference * some utilities in upftools still need to be updated, anyway conversion UPFv1 to UPFv2 is very easy, so this should be no big issue * starting from now to produce an UPF file you need to fill the pseudo_upf derivedd type and feed it to write_upf woutine in upf_module (Modules/upf.f90) * extensive use of iotk I have tried to make the new format as self contained as possible, e.g. there should be minimal need for post-processing after the data is read, no more reconstruction of known quantities, and no more odd syntax to save negligible quantity of space. Also the human readable section is a bit richer, all the rest is more machine readable. I hope this will not cause any throuble, and tried really hard to, all examples and all tests works as fine as before and gives (what really looks like) the same results. Other changes that I needed to make: * radial grids are now allocatable, they management is a bit less of a hack too * paw and uspp augmentation are stored in the same place * paw print total all-electron energy if all atoms are paw, not very useful, but nice * most of the pseudopotential-writing reading files have been renamed to some more logical name, I spare you the list. E.g. read_oldpseudo -> read_pseudo_rrkj3 * paw_t derived type was only used in atomic, so I have put it there (as the pseudo_type module take ages to recompile it was awkward to leave it there). PAW tests inserted in test/ there are 6 of them, as a consequence I have also put 5 paw pseudopotentials in the pseudo/ directory. I will update the PAW scf examples soon, by deleting them (as running a pw with a PAW pseudopotential requires no option at all). PAW generation examples should be updated. A lot of small bugfixes here & there mostly uninitialized variables or unallocated pointers used as subrotuine arguments. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4769 c92efa57-630b-4861-b058-cf58834340f0
2008-04-03 23:50:43 +08:00
upf%nqf = 0
upf%nqlc= 0
upf%qqq_eps= -1._dp
upf%kkbeta = 0
ALLOCATE( upf%kbeta(1), &
upf%lll(1), &
upf%beta(upf%mesh,1), &
upf%dion(1,1), &
upf%rinner(1), &
upf%qqq(1,1), &
upf%qfunc(upf%mesh,1),&
upf%qfcoef(1,1,1,1), &
upf%rcut(1), &
upf%rcutus(1), &
upf%els_beta(1) )
RETURN
Bug fix: Coulomb PP in UPF v.2 format was not working (courtesy of Andrea Ferretti) git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5550 c92efa57-630b-4861-b058-cf58834340f0
2009-05-05 15:11:40 +08:00
END IF
!
! <AF>
Replace iotk with FoX for reaiding XML UPF files. Included reading routine for new UPF format based on XML schema. Old UPF files may be not fully compliant with XML syntax, in case of parse errors an emended temporary copy is made in outdir and deleted after parsing is done git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13994 c92efa57-630b-4861-b058-cf58834340f0
2017-11-14 20:09:56 +08:00
nlcNode => item ( getElementsByTagname( u, 'PP_NONLOCAL'), 0 )
Bug fix: Coulomb PP in UPF v.2 format was not working (courtesy of Andrea Ferretti) git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5550 c92efa57-630b-4861-b058-cf58834340f0
2009-05-05 15:11:40 +08:00
!
This is a quite complex check-in, but actually not very much is done. Changelog follows. LP UPF file format updated completely, UPFv2 introduced: * ld1.x can still produce old format, with the switch upf_v1_format=.true. in inputp this is disabled by default, but we can discuss if it should be the opposite. * pw.x cp.x and all utilities should notice no difference * some utilities in upftools still need to be updated, anyway conversion UPFv1 to UPFv2 is very easy, so this should be no big issue * starting from now to produce an UPF file you need to fill the pseudo_upf derivedd type and feed it to write_upf woutine in upf_module (Modules/upf.f90) * extensive use of iotk I have tried to make the new format as self contained as possible, e.g. there should be minimal need for post-processing after the data is read, no more reconstruction of known quantities, and no more odd syntax to save negligible quantity of space. Also the human readable section is a bit richer, all the rest is more machine readable. I hope this will not cause any throuble, and tried really hard to, all examples and all tests works as fine as before and gives (what really looks like) the same results. Other changes that I needed to make: * radial grids are now allocatable, they management is a bit less of a hack too * paw and uspp augmentation are stored in the same place * paw print total all-electron energy if all atoms are paw, not very useful, but nice * most of the pseudopotential-writing reading files have been renamed to some more logical name, I spare you the list. E.g. read_oldpseudo -> read_pseudo_rrkj3 * paw_t derived type was only used in atomic, so I have put it there (as the pseudo_type module take ages to recompile it was awkward to leave it there). PAW tests inserted in test/ there are 6 of them, as a consequence I have also put 5 paw pseudopotentials in the pseudo/ directory. I will update the PAW scf examples soon, by deleting them (as running a pw with a PAW pseudopotential requires no option at all). PAW generation examples should be updated. A lot of small bugfixes here & there mostly uninitialized variables or unallocated pointers used as subrotuine arguments. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4769 c92efa57-630b-4861-b058-cf58834340f0
2008-04-03 23:50:43 +08:00
ALLOCATE( upf%kbeta(upf%nbeta), &
upf%lll(upf%nbeta), &
upf%beta(upf%mesh, upf%nbeta), &
upf%dion(upf%nbeta, upf%nbeta),&
upf%rcut(upf%nbeta), &
upf%rcutus(upf%nbeta), &
upf%els_beta(upf%nbeta) )
Bug fix: Coulomb PP in UPF v.2 format was not working (courtesy of Andrea Ferretti) git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5550 c92efa57-630b-4861-b058-cf58834340f0
2009-05-05 15:11:40 +08:00
This is a quite complex check-in, but actually not very much is done. Changelog follows. LP UPF file format updated completely, UPFv2 introduced: * ld1.x can still produce old format, with the switch upf_v1_format=.true. in inputp this is disabled by default, but we can discuss if it should be the opposite. * pw.x cp.x and all utilities should notice no difference * some utilities in upftools still need to be updated, anyway conversion UPFv1 to UPFv2 is very easy, so this should be no big issue * starting from now to produce an UPF file you need to fill the pseudo_upf derivedd type and feed it to write_upf woutine in upf_module (Modules/upf.f90) * extensive use of iotk I have tried to make the new format as self contained as possible, e.g. there should be minimal need for post-processing after the data is read, no more reconstruction of known quantities, and no more odd syntax to save negligible quantity of space. Also the human readable section is a bit richer, all the rest is more machine readable. I hope this will not cause any throuble, and tried really hard to, all examples and all tests works as fine as before and gives (what really looks like) the same results. Other changes that I needed to make: * radial grids are now allocatable, they management is a bit less of a hack too * paw and uspp augmentation are stored in the same place * paw print total all-electron energy if all atoms are paw, not very useful, but nice * most of the pseudopotential-writing reading files have been renamed to some more logical name, I spare you the list. E.g. read_oldpseudo -> read_pseudo_rrkj3 * paw_t derived type was only used in atomic, so I have put it there (as the pseudo_type module take ages to recompile it was awkward to leave it there). PAW tests inserted in test/ there are 6 of them, as a consequence I have also put 5 paw pseudopotentials in the pseudo/ directory. I will update the PAW scf examples soon, by deleting them (as running a pw with a PAW pseudopotential requires no option at all). PAW generation examples should be updated. A lot of small bugfixes here & there mostly uninitialized variables or unallocated pointers used as subrotuine arguments. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4769 c92efa57-630b-4861-b058-cf58834340f0
2008-04-03 23:50:43 +08:00
!
! Read the projectors:
the new FoX based upf v2 reader was not working for files with gipaw data, some cleanup git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@14022 c92efa57-630b-4861-b058-cf58834340f0
2017-11-30 01:50:28 +08:00
locNode2 => getFirstChild(nlcNode)
Replace iotk with FoX for reaiding XML UPF files. Included reading routine for new UPF format based on XML schema. Old UPF files may be not fully compliant with XML syntax, in case of parse errors an emended temporary copy is made in outdir and deleted after parsing is done git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13994 c92efa57-630b-4861-b058-cf58834340f0
2017-11-14 20:09:56 +08:00
nb = 0
DO
the new FoX based upf v2 reader was not working for files with gipaw data, some cleanup git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@14022 c92efa57-630b-4861-b058-cf58834340f0
2017-11-30 01:50:28 +08:00
IF (.NOT. ASSOCIATED( locNode2) ) EXIT
locNode => locNode2
locNode2 => getNextSibling(locNode)
IF (getNodeType( locNode) .NE. ELEMENT_NODE ) CYCLE
IF ( INDEX(getTagName(locNode), 'PP_BETA') .LE. 0 ) CYCLE
Replace iotk with FoX for reaiding XML UPF files. Included reading routine for new UPF format based on XML schema. Old UPF files may be not fully compliant with XML syntax, in case of parse errors an emended temporary copy is made in outdir and deleted after parsing is done git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13994 c92efa57-630b-4861-b058-cf58834340f0
2017-11-14 20:09:56 +08:00
nb = nb + 1
the new FoX based upf v2 reader was not working for files with gipaw data, some cleanup git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@14022 c92efa57-630b-4861-b058-cf58834340f0
2017-11-30 01:50:28 +08:00
CALL extractDataContent(locNode, upf%beta(:, nb))
IF ( hasAttribute( locNode, 'label') ) THEN
CALL extractDataAttribute(locNode, 'label', upf%els_beta(nb))
Replace iotk with FoX for reaiding XML UPF files. Included reading routine for new UPF format based on XML schema. Old UPF files may be not fully compliant with XML syntax, in case of parse errors an emended temporary copy is made in outdir and deleted after parsing is done git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13994 c92efa57-630b-4861-b058-cf58834340f0
2017-11-14 20:09:56 +08:00
ELSE
upf%els_beta(nb) ='Xn'
END IF
the new FoX based upf v2 reader was not working for files with gipaw data, some cleanup git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@14022 c92efa57-630b-4861-b058-cf58834340f0
2017-11-30 01:50:28 +08:00
CALL extractDataAttribute(locNode, 'angular_momentum', upf%lll(nb))
IF ( hasAttribute( locNode,'cutoff_radius_index' )) THEN
CALL extractDataAttribute(locNode, 'cutoff_radius_index', upf%kbeta(nb))
Replace iotk with FoX for reaiding XML UPF files. Included reading routine for new UPF format based on XML schema. Old UPF files may be not fully compliant with XML syntax, in case of parse errors an emended temporary copy is made in outdir and deleted after parsing is done git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13994 c92efa57-630b-4861-b058-cf58834340f0
2017-11-14 20:09:56 +08:00
ELSE
upf%kbeta = upf%mesh
END IF
the new FoX based upf v2 reader was not working for files with gipaw data, some cleanup git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@14022 c92efa57-630b-4861-b058-cf58834340f0
2017-11-30 01:50:28 +08:00
IF ( hasAttribute( locNode,'cutoff_radius' )) THEN
CALL extractDataAttribute(locNode, 'cutoff_radius', upf%rcut(nb) )
Replace iotk with FoX for reaiding XML UPF files. Included reading routine for new UPF format based on XML schema. Old UPF files may be not fully compliant with XML syntax, in case of parse errors an emended temporary copy is made in outdir and deleted after parsing is done git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13994 c92efa57-630b-4861-b058-cf58834340f0
2017-11-14 20:09:56 +08:00
ELSE
upf%rcut(nb) = 0._dp
END IF
the new FoX based upf v2 reader was not working for files with gipaw data, some cleanup git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@14022 c92efa57-630b-4861-b058-cf58834340f0
2017-11-30 01:50:28 +08:00
IF ( hasAttribute( locNode,'ultrasoft_cutoff_radius' )) THEN
CALL extractDataAttribute(locNode, 'ultrasoft_cutoff_radius', upf%rcutus(nb))
Replace iotk with FoX for reaiding XML UPF files. Included reading routine for new UPF format based on XML schema. Old UPF files may be not fully compliant with XML syntax, in case of parse errors an emended temporary copy is made in outdir and deleted after parsing is done git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13994 c92efa57-630b-4861-b058-cf58834340f0
2017-11-14 20:09:56 +08:00
ELSE
upf%rcutus(nb) = 0._dp
END IF
Bug fix: a recent change in a upf v2 tag was not made in the PP reader. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7575 c92efa57-630b-4861-b058-cf58834340f0
2011-03-15 21:42:15 +08:00
!
! Old version of UPF PPs v.2 contained an error in the tag.
! To be able to read the old PPs we need the following
!
Replace iotk with FoX for reaiding XML UPF files. Included reading routine for new UPF format based on XML schema. Old UPF files may be not fully compliant with XML syntax, in case of parse errors an emended temporary copy is made in outdir and deleted after parsing is done git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13994 c92efa57-630b-4861-b058-cf58834340f0
2017-11-14 20:09:56 +08:00
IF ( upf%rcutus(nb)==0._DP) THEN
the new FoX based upf v2 reader was not working for files with gipaw data, some cleanup git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@14022 c92efa57-630b-4861-b058-cf58834340f0
2017-11-30 01:50:28 +08:00
IF ( hasAttribute( locNode,'norm_conserving_radius' )) THEN
CALL extractDataAttribute(locNode,'norm_conserving_radius',upf%rcutus(nb))
Replace iotk with FoX for reaiding XML UPF files. Included reading routine for new UPF format based on XML schema. Old UPF files may be not fully compliant with XML syntax, in case of parse errors an emended temporary copy is made in outdir and deleted after parsing is done git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13994 c92efa57-630b-4861-b058-cf58834340f0
2017-11-14 20:09:56 +08:00
ELSE
upf%rcutus(nb) = 0._dp
END IF
END IF
ENDDO
This is a quite complex check-in, but actually not very much is done. Changelog follows. LP UPF file format updated completely, UPFv2 introduced: * ld1.x can still produce old format, with the switch upf_v1_format=.true. in inputp this is disabled by default, but we can discuss if it should be the opposite. * pw.x cp.x and all utilities should notice no difference * some utilities in upftools still need to be updated, anyway conversion UPFv1 to UPFv2 is very easy, so this should be no big issue * starting from now to produce an UPF file you need to fill the pseudo_upf derivedd type and feed it to write_upf woutine in upf_module (Modules/upf.f90) * extensive use of iotk I have tried to make the new format as self contained as possible, e.g. there should be minimal need for post-processing after the data is read, no more reconstruction of known quantities, and no more odd syntax to save negligible quantity of space. Also the human readable section is a bit richer, all the rest is more machine readable. I hope this will not cause any throuble, and tried really hard to, all examples and all tests works as fine as before and gives (what really looks like) the same results. Other changes that I needed to make: * radial grids are now allocatable, they management is a bit less of a hack too * paw and uspp augmentation are stored in the same place * paw print total all-electron energy if all atoms are paw, not very useful, but nice * most of the pseudopotential-writing reading files have been renamed to some more logical name, I spare you the list. E.g. read_oldpseudo -> read_pseudo_rrkj3 * paw_t derived type was only used in atomic, so I have put it there (as the pseudo_type module take ages to recompile it was awkward to leave it there). PAW tests inserted in test/ there are 6 of them, as a consequence I have also put 5 paw pseudopotentials in the pseudo/ directory. I will update the PAW scf examples soon, by deleting them (as running a pw with a PAW pseudopotential requires no option at all). PAW generation examples should be updated. A lot of small bugfixes here & there mostly uninitialized variables or unallocated pointers used as subrotuine arguments. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4769 c92efa57-630b-4861-b058-cf58834340f0
2008-04-03 23:50:43 +08:00
!
! Read the hamiltonian terms D_ij
the new FoX based upf v2 reader was not working for files with gipaw data, some cleanup git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@14022 c92efa57-630b-4861-b058-cf58834340f0
2017-11-30 01:50:28 +08:00
locNode => item( getElementsByTagname(nlcNode, 'PP_DIJ'),0)
CALL extractDataContent(locNode, upf%dion)
Bugfixes, removed unnecessary pseudo-upf_meta_info type, paw tests and datasets updated git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4771 c92efa57-630b-4861-b058-cf58834340f0
2008-04-04 17:12:30 +08:00
! CALL iotk_scan_attr(attr, 'non_zero_elements', upf%nd)
This is a quite complex check-in, but actually not very much is done. Changelog follows. LP UPF file format updated completely, UPFv2 introduced: * ld1.x can still produce old format, with the switch upf_v1_format=.true. in inputp this is disabled by default, but we can discuss if it should be the opposite. * pw.x cp.x and all utilities should notice no difference * some utilities in upftools still need to be updated, anyway conversion UPFv1 to UPFv2 is very easy, so this should be no big issue * starting from now to produce an UPF file you need to fill the pseudo_upf derivedd type and feed it to write_upf woutine in upf_module (Modules/upf.f90) * extensive use of iotk I have tried to make the new format as self contained as possible, e.g. there should be minimal need for post-processing after the data is read, no more reconstruction of known quantities, and no more odd syntax to save negligible quantity of space. Also the human readable section is a bit richer, all the rest is more machine readable. I hope this will not cause any throuble, and tried really hard to, all examples and all tests works as fine as before and gives (what really looks like) the same results. Other changes that I needed to make: * radial grids are now allocatable, they management is a bit less of a hack too * paw and uspp augmentation are stored in the same place * paw print total all-electron energy if all atoms are paw, not very useful, but nice * most of the pseudopotential-writing reading files have been renamed to some more logical name, I spare you the list. E.g. read_oldpseudo -> read_pseudo_rrkj3 * paw_t derived type was only used in atomic, so I have put it there (as the pseudo_type module take ages to recompile it was awkward to leave it there). PAW tests inserted in test/ there are 6 of them, as a consequence I have also put 5 paw pseudopotentials in the pseudo/ directory. I will update the PAW scf examples soon, by deleting them (as running a pw with a PAW pseudopotential requires no option at all). PAW generation examples should be updated. A lot of small bugfixes here & there mostly uninitialized variables or unallocated pointers used as subrotuine arguments. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4769 c92efa57-630b-4861-b058-cf58834340f0
2008-04-03 23:50:43 +08:00
!
! Read the augmentation charge section
augmentation : &
IF(upf%tvanp .or. upf%tpawp) THEN
Squashed commit of the following: Added write out of upf files with pp_pseudo schema: ld1 can now write with the pp_pseudo schema if the use_xsd logical variable is given in the inputp namelist with value .true. writing routines have been somewhat reorganized, the write_upf_module provides now the interface for both writing routines, actual code is instead in two specific modules. The pseudo_config type and the nullify_pseudo config subroutine have been moved in pseudo_types.f90 write_upf_v2.f90 modified to use FoX libraries instead of iotk cleanup and documentation added.
2018-01-26 02:06:59 +08:00
!
locNode => item(getElementsByTagname(nlcNode, 'PP_AUGMENTATION'),0)
the new FoX based upf v2 reader was not working for files with gipaw data, some cleanup git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@14022 c92efa57-630b-4861-b058-cf58834340f0
2017-11-30 01:50:28 +08:00
CALL extractDataAttribute(locNode, 'q_with_l', upf%q_with_l, IOSTAT = ios )
Replace iotk with FoX for reaiding XML UPF files. Included reading routine for new UPF format based on XML schema. Old UPF files may be not fully compliant with XML syntax, in case of parse errors an emended temporary copy is made in outdir and deleted after parsing is done git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13994 c92efa57-630b-4861-b058-cf58834340f0
2017-11-14 20:09:56 +08:00
IF ( ios /= 0) THEN
the new FoX based upf v2 reader was not working for files with gipaw data, some cleanup git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@14022 c92efa57-630b-4861-b058-cf58834340f0
2017-11-30 01:50:28 +08:00
CALL extractDataAttribute(locNode, 'q_with_l', attr )
Replace iotk with FoX for reaiding XML UPF files. Included reading routine for new UPF format based on XML schema. Old UPF files may be not fully compliant with XML syntax, in case of parse errors an emended temporary copy is made in outdir and deleted after parsing is done git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13994 c92efa57-630b-4861-b058-cf58834340f0
2017-11-14 20:09:56 +08:00
upf%q_with_l = ( INDEX ( attr, 'T') > 0)
END IF
the new FoX based upf v2 reader was not working for files with gipaw data, some cleanup git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@14022 c92efa57-630b-4861-b058-cf58834340f0
2017-11-30 01:50:28 +08:00
CALL extractDataAttribute(locNode, 'nqf', upf%nqf)
IF (hasAttribute(locNode, 'nqlc') ) THEN
CALL extractDataAttribute(locNode, 'nqlc', upf%nqlc)
Replace iotk with FoX for reaiding XML UPF files. Included reading routine for new UPF format based on XML schema. Old UPF files may be not fully compliant with XML syntax, in case of parse errors an emended temporary copy is made in outdir and deleted after parsing is done git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13994 c92efa57-630b-4861-b058-cf58834340f0
2017-11-14 20:09:56 +08:00
ELSE
upf%nqlc =2*upf%lmax+1
END IF
This is a quite complex check-in, but actually not very much is done. Changelog follows. LP UPF file format updated completely, UPFv2 introduced: * ld1.x can still produce old format, with the switch upf_v1_format=.true. in inputp this is disabled by default, but we can discuss if it should be the opposite. * pw.x cp.x and all utilities should notice no difference * some utilities in upftools still need to be updated, anyway conversion UPFv1 to UPFv2 is very easy, so this should be no big issue * starting from now to produce an UPF file you need to fill the pseudo_upf derivedd type and feed it to write_upf woutine in upf_module (Modules/upf.f90) * extensive use of iotk I have tried to make the new format as self contained as possible, e.g. there should be minimal need for post-processing after the data is read, no more reconstruction of known quantities, and no more odd syntax to save negligible quantity of space. Also the human readable section is a bit richer, all the rest is more machine readable. I hope this will not cause any throuble, and tried really hard to, all examples and all tests works as fine as before and gives (what really looks like) the same results. Other changes that I needed to make: * radial grids are now allocatable, they management is a bit less of a hack too * paw and uspp augmentation are stored in the same place * paw print total all-electron energy if all atoms are paw, not very useful, but nice * most of the pseudopotential-writing reading files have been renamed to some more logical name, I spare you the list. E.g. read_oldpseudo -> read_pseudo_rrkj3 * paw_t derived type was only used in atomic, so I have put it there (as the pseudo_type module take ages to recompile it was awkward to leave it there). PAW tests inserted in test/ there are 6 of them, as a consequence I have also put 5 paw pseudopotentials in the pseudo/ directory. I will update the PAW scf examples soon, by deleting them (as running a pw with a PAW pseudopotential requires no option at all). PAW generation examples should be updated. A lot of small bugfixes here & there mostly uninitialized variables or unallocated pointers used as subrotuine arguments. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4769 c92efa57-630b-4861-b058-cf58834340f0
2008-04-03 23:50:43 +08:00
IF (upf%tpawp) THEN
the new FoX based upf v2 reader was not working for files with gipaw data, some cleanup git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@14022 c92efa57-630b-4861-b058-cf58834340f0
2017-11-30 01:50:28 +08:00
IF (hasAttribute(locNode, 'shape') ) THEN
CALL extractDataAttribute(locNode,'shape', upf%paw%augshape)
Replace iotk with FoX for reaiding XML UPF files. Included reading routine for new UPF format based on XML schema. Old UPF files may be not fully compliant with XML syntax, in case of parse errors an emended temporary copy is made in outdir and deleted after parsing is done git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13994 c92efa57-630b-4861-b058-cf58834340f0
2017-11-14 20:09:56 +08:00
ELSE
upf%paw%augshape ='UNKNOWN'
END IF
the new FoX based upf v2 reader was not working for files with gipaw data, some cleanup git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@14022 c92efa57-630b-4861-b058-cf58834340f0
2017-11-30 01:50:28 +08:00
IF (hasAttribute(locNode, 'cutoff_r') ) THEN
CALL extractDataAttribute(locNode,'cutoff_r', upf%paw%raug )
Replace iotk with FoX for reaiding XML UPF files. Included reading routine for new UPF format based on XML schema. Old UPF files may be not fully compliant with XML syntax, in case of parse errors an emended temporary copy is made in outdir and deleted after parsing is done git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13994 c92efa57-630b-4861-b058-cf58834340f0
2017-11-14 20:09:56 +08:00
ELSE
upf%paw%raug = 0._dp
END IF
the new FoX based upf v2 reader was not working for files with gipaw data, some cleanup git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@14022 c92efa57-630b-4861-b058-cf58834340f0
2017-11-30 01:50:28 +08:00
IF (hasAttribute(locNode, 'cutoff_r_index') ) THEN
CALL extractDataAttribute(locNode,'cutoff_r_index', upf%paw%iraug)
Replace iotk with FoX for reaiding XML UPF files. Included reading routine for new UPF format based on XML schema. Old UPF files may be not fully compliant with XML syntax, in case of parse errors an emended temporary copy is made in outdir and deleted after parsing is done git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13994 c92efa57-630b-4861-b058-cf58834340f0
2017-11-14 20:09:56 +08:00
ELSE
upf%paw%iraug =upf%mesh
END IF
the new FoX based upf v2 reader was not working for files with gipaw data, some cleanup git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@14022 c92efa57-630b-4861-b058-cf58834340f0
2017-11-30 01:50:28 +08:00
IF (hasAttribute(locNode, 'l_max_aug') ) THEN
CALL extractDataAttribute(locNode,'l_max_aug', upf%paw%lmax_aug)
Replace iotk with FoX for reaiding XML UPF files. Included reading routine for new UPF format based on XML schema. Old UPF files may be not fully compliant with XML syntax, in case of parse errors an emended temporary copy is made in outdir and deleted after parsing is done git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13994 c92efa57-630b-4861-b058-cf58834340f0
2017-11-14 20:09:56 +08:00
ELSE
upf%paw%lmax_aug =upf%lmax_rho
END IF
This is a quite complex check-in, but actually not very much is done. Changelog follows. LP UPF file format updated completely, UPFv2 introduced: * ld1.x can still produce old format, with the switch upf_v1_format=.true. in inputp this is disabled by default, but we can discuss if it should be the opposite. * pw.x cp.x and all utilities should notice no difference * some utilities in upftools still need to be updated, anyway conversion UPFv1 to UPFv2 is very easy, so this should be no big issue * starting from now to produce an UPF file you need to fill the pseudo_upf derivedd type and feed it to write_upf woutine in upf_module (Modules/upf.f90) * extensive use of iotk I have tried to make the new format as self contained as possible, e.g. there should be minimal need for post-processing after the data is read, no more reconstruction of known quantities, and no more odd syntax to save negligible quantity of space. Also the human readable section is a bit richer, all the rest is more machine readable. I hope this will not cause any throuble, and tried really hard to, all examples and all tests works as fine as before and gives (what really looks like) the same results. Other changes that I needed to make: * radial grids are now allocatable, they management is a bit less of a hack too * paw and uspp augmentation are stored in the same place * paw print total all-electron energy if all atoms are paw, not very useful, but nice * most of the pseudopotential-writing reading files have been renamed to some more logical name, I spare you the list. E.g. read_oldpseudo -> read_pseudo_rrkj3 * paw_t derived type was only used in atomic, so I have put it there (as the pseudo_type module take ages to recompile it was awkward to leave it there). PAW tests inserted in test/ there are 6 of them, as a consequence I have also put 5 paw pseudopotentials in the pseudo/ directory. I will update the PAW scf examples soon, by deleting them (as running a pw with a PAW pseudopotential requires no option at all). PAW generation examples should be updated. A lot of small bugfixes here & there mostly uninitialized variables or unallocated pointers used as subrotuine arguments. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4769 c92efa57-630b-4861-b058-cf58834340f0
2008-04-03 23:50:43 +08:00
ENDIF
Some more bugfixes and updates in UPF file formats, now it should be almost finished. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4787 c92efa57-630b-4861-b058-cf58834340f0
2008-04-09 22:51:58 +08:00
! a negative number means that all qfunc are stored
the new FoX based upf v2 reader was not working for files with gipaw data, some cleanup git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@14022 c92efa57-630b-4861-b058-cf58834340f0
2017-11-30 01:50:28 +08:00
IF (hasAttribute(locNode, 'augmentation_epsilon' ) ) THEN
CALL extractDataAttribute(locNode,'augmentation_epsilon',upf%qqq_eps)
Replace iotk with FoX for reaiding XML UPF files. Included reading routine for new UPF format based on XML schema. Old UPF files may be not fully compliant with XML syntax, in case of parse errors an emended temporary copy is made in outdir and deleted after parsing is done git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13994 c92efa57-630b-4861-b058-cf58834340f0
2017-11-14 20:09:56 +08:00
ELSE
upf%qqq_eps = -1._dp
END IF
Squashed commit of the following: Added write out of upf files with pp_pseudo schema: ld1 can now write with the pp_pseudo schema if the use_xsd logical variable is given in the inputp namelist with value .true. writing routines have been somewhat reorganized, the write_upf_module provides now the interface for both writing routines, actual code is instead in two specific modules. The pseudo_config type and the nullify_pseudo config subroutine have been moved in pseudo_types.f90 write_upf_v2.f90 modified to use FoX libraries instead of iotk cleanup and documentation added.
2018-01-26 02:06:59 +08:00
!
ALLOCATE( upf%rinner( upf%nqlc ) )
ALLOCATE( upf%qqq ( upf%nbeta, upf%nbeta ) )
IF ( upf%q_with_l ) THEN
ALLOCATE( upf%qfuncl ( upf%mesh, upf%nbeta*(upf%nbeta+1)/2, 0:2*upf%lmax ) )
upf%qfuncl=0._dp
ELSE
ALLOCATE( upf%qfunc (upf%mesh, upf%nbeta*(upf%nbeta+1)/2) )
ENDIF
!
! Read the integrals of the Q functions
locNode2 => item( getElementsByTagname( locNode, 'PP_Q'), 0)
CALL extractDataContent(locNode2, upf%qqq )
!
! read charge multipoles (only if PAW)
IF( upf%tpawp ) THEN
ALLOCATE(upf%paw%augmom(upf%nbeta,upf%nbeta, 0:2*upf%lmax))
ALLOCATE( tmp_dbuffer(upf%nbeta*upf%nbeta*(2*upf%lmax+1)) )
locNode2 => item( getElementsByTagname(locNode,'PP_MULTIPOLES'), 0)
CALL extractDataContent(locNode2, tmp_dbuffer)
upf%paw%augmom=reshape(tmp_dbuffer, [upf%nbeta,upf%nbeta,2*upf%lmax+1])
DEALLOCATE (tmp_dbuffer)
ENDIF
!
! Read polinomial coefficients for Q_ij expansion at small radius
IF(upf%nqf <= 0) THEN
upf%rinner(:) = 0._dp
ALLOCATE( upf%qfcoef(1,1,1,1) )
upf%qfcoef = 0._dp
ELSE
ALLOCATE( upf%qfcoef( MAX( upf%nqf,1 ), upf%nqlc, upf%nbeta, upf%nbeta ) )
ALLOCATE(tmp_dbuffer(MAX( upf%nqf,1 )*upf%nqlc*upf%nbeta*upf%nbeta))
mesh attributes should be treated as optional particularly dx and xmin which are not defined for all type of meshes
2018-03-21 05:12:16 +08:00
locNode2=> item(getElementsByTagname(locNode, 'PP_QFCOEF'),0)
Squashed commit of the following: Added write out of upf files with pp_pseudo schema: ld1 can now write with the pp_pseudo schema if the use_xsd logical variable is given in the inputp namelist with value .true. writing routines have been somewhat reorganized, the write_upf_module provides now the interface for both writing routines, actual code is instead in two specific modules. The pseudo_config type and the nullify_pseudo config subroutine have been moved in pseudo_types.f90 write_upf_v2.f90 modified to use FoX libraries instead of iotk cleanup and documentation added.
2018-01-26 02:06:59 +08:00
CALL extractDataContent(locNode2, tmp_dbuffer)
upf%qfcoef = reshape(tmp_dbuffer,[size(upf%qfcoef,1),size(upf%qfcoef,2),&
Replace iotk with FoX for reaiding XML UPF files. Included reading routine for new UPF format based on XML schema. Old UPF files may be not fully compliant with XML syntax, in case of parse errors an emended temporary copy is made in outdir and deleted after parsing is done git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13994 c92efa57-630b-4861-b058-cf58834340f0
2017-11-14 20:09:56 +08:00
size(upf%qfcoef,3),size(upf%qfcoef,4)])
Squashed commit of the following: Added write out of upf files with pp_pseudo schema: ld1 can now write with the pp_pseudo schema if the use_xsd logical variable is given in the inputp namelist with value .true. writing routines have been somewhat reorganized, the write_upf_module provides now the interface for both writing routines, actual code is instead in two specific modules. The pseudo_config type and the nullify_pseudo config subroutine have been moved in pseudo_types.f90 write_upf_v2.f90 modified to use FoX libraries instead of iotk cleanup and documentation added.
2018-01-26 02:06:59 +08:00
DEALLOCATE(tmp_dbuffer)
locNode2 => item(getElementsByTagname(locNode, 'PP_RINNER'),0)
CALL extractDataContent(locNode2, upf%rinner)
ENDIF
!
! Read augmentation charge Q_ij
ultrasoft_or_paw : &
IF( upf%tvanp) THEN
locNode3 => getFirstChild(locNode)
IF (upf%q_with_l) THEN
upf%qfuncl = 0._dp
ELSE
upf%qfunc = 0._dp
END IF
search_for_qij: DO
IF ( .NOT. ASSOCIATED(locNode3) ) EXIT search_for_qij
locNode2 => locNode3
locNode3 => getNextSibling(locNode2)
IF (getNodeType(locNode2) .NE. ELEMENT_NODE) CYCLE search_for_qij
!
IF ( INDEX( getTagName(locNode2), 'PP_QIJ') .LE. 0) CYCLE search_for_qij
CALL extractDataAttribute(locNode2, 'composite_index', nmb)
IF (upf%q_with_l) THEN
CALL extractDataAttribute(locNode2, 'angular_momentum', l)
CALL extractDataContent( locNode2, upf%qfuncl(:, nmb,l))
IF (upf%tpawp) upf%qfuncl(upf%paw%iraug+1:,nmb,l) = 0._DP
ELSE
CALL extractDataContent ( locNode2, upf%qfunc(:,nmb))
END IF
END DO search_for_qij
!
ENDIF ultrasoft_or_paw
This is a quite complex check-in, but actually not very much is done. Changelog follows. LP UPF file format updated completely, UPFv2 introduced: * ld1.x can still produce old format, with the switch upf_v1_format=.true. in inputp this is disabled by default, but we can discuss if it should be the opposite. * pw.x cp.x and all utilities should notice no difference * some utilities in upftools still need to be updated, anyway conversion UPFv1 to UPFv2 is very easy, so this should be no big issue * starting from now to produce an UPF file you need to fill the pseudo_upf derivedd type and feed it to write_upf woutine in upf_module (Modules/upf.f90) * extensive use of iotk I have tried to make the new format as self contained as possible, e.g. there should be minimal need for post-processing after the data is read, no more reconstruction of known quantities, and no more odd syntax to save negligible quantity of space. Also the human readable section is a bit richer, all the rest is more machine readable. I hope this will not cause any throuble, and tried really hard to, all examples and all tests works as fine as before and gives (what really looks like) the same results. Other changes that I needed to make: * radial grids are now allocatable, they management is a bit less of a hack too * paw and uspp augmentation are stored in the same place * paw print total all-electron energy if all atoms are paw, not very useful, but nice * most of the pseudopotential-writing reading files have been renamed to some more logical name, I spare you the list. E.g. read_oldpseudo -> read_pseudo_rrkj3 * paw_t derived type was only used in atomic, so I have put it there (as the pseudo_type module take ages to recompile it was awkward to leave it there). PAW tests inserted in test/ there are 6 of them, as a consequence I have also put 5 paw pseudopotentials in the pseudo/ directory. I will update the PAW scf examples soon, by deleting them (as running a pw with a PAW pseudopotential requires no option at all). PAW generation examples should be updated. A lot of small bugfixes here & there mostly uninitialized variables or unallocated pointers used as subrotuine arguments. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4769 c92efa57-630b-4861-b058-cf58834340f0
2008-04-03 23:50:43 +08:00
!
!
ENDIF augmentation
!
! Maximum radius of beta projector: outer radius to integrate
upf%kkbeta = MAXVAL(upf%kbeta(1:upf%nbeta))
Bug fix: some variables were allocated twice in the reader of the new pp format. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5351 c92efa57-630b-4861-b058-cf58834340f0
2009-01-16 00:34:59 +08:00
! For PAW augmentation charge may extend a bit further:
This is a quite complex check-in, but actually not very much is done. Changelog follows. LP UPF file format updated completely, UPFv2 introduced: * ld1.x can still produce old format, with the switch upf_v1_format=.true. in inputp this is disabled by default, but we can discuss if it should be the opposite. * pw.x cp.x and all utilities should notice no difference * some utilities in upftools still need to be updated, anyway conversion UPFv1 to UPFv2 is very easy, so this should be no big issue * starting from now to produce an UPF file you need to fill the pseudo_upf derivedd type and feed it to write_upf woutine in upf_module (Modules/upf.f90) * extensive use of iotk I have tried to make the new format as self contained as possible, e.g. there should be minimal need for post-processing after the data is read, no more reconstruction of known quantities, and no more odd syntax to save negligible quantity of space. Also the human readable section is a bit richer, all the rest is more machine readable. I hope this will not cause any throuble, and tried really hard to, all examples and all tests works as fine as before and gives (what really looks like) the same results. Other changes that I needed to make: * radial grids are now allocatable, they management is a bit less of a hack too * paw and uspp augmentation are stored in the same place * paw print total all-electron energy if all atoms are paw, not very useful, but nice * most of the pseudopotential-writing reading files have been renamed to some more logical name, I spare you the list. E.g. read_oldpseudo -> read_pseudo_rrkj3 * paw_t derived type was only used in atomic, so I have put it there (as the pseudo_type module take ages to recompile it was awkward to leave it there). PAW tests inserted in test/ there are 6 of them, as a consequence I have also put 5 paw pseudopotentials in the pseudo/ directory. I will update the PAW scf examples soon, by deleting them (as running a pw with a PAW pseudopotential requires no option at all). PAW generation examples should be updated. A lot of small bugfixes here & there mostly uninitialized variables or unallocated pointers used as subrotuine arguments. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4769 c92efa57-630b-4861-b058-cf58834340f0
2008-04-03 23:50:43 +08:00
IF(upf%tpawp) upf%kkbeta = MAX(upf%kkbeta, upf%paw%iraug)
!
!
RETURN
Internal routines read_something renamed read_upf_something to avoid confusion git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8634 c92efa57-630b-4861-b058-cf58834340f0
2012-02-14 04:29:47 +08:00
END SUBROUTINE read_upf_nonlocal
This is a quite complex check-in, but actually not very much is done. Changelog follows. LP UPF file format updated completely, UPFv2 introduced: * ld1.x can still produce old format, with the switch upf_v1_format=.true. in inputp this is disabled by default, but we can discuss if it should be the opposite. * pw.x cp.x and all utilities should notice no difference * some utilities in upftools still need to be updated, anyway conversion UPFv1 to UPFv2 is very easy, so this should be no big issue * starting from now to produce an UPF file you need to fill the pseudo_upf derivedd type and feed it to write_upf woutine in upf_module (Modules/upf.f90) * extensive use of iotk I have tried to make the new format as self contained as possible, e.g. there should be minimal need for post-processing after the data is read, no more reconstruction of known quantities, and no more odd syntax to save negligible quantity of space. Also the human readable section is a bit richer, all the rest is more machine readable. I hope this will not cause any throuble, and tried really hard to, all examples and all tests works as fine as before and gives (what really looks like) the same results. Other changes that I needed to make: * radial grids are now allocatable, they management is a bit less of a hack too * paw and uspp augmentation are stored in the same place * paw print total all-electron energy if all atoms are paw, not very useful, but nice * most of the pseudopotential-writing reading files have been renamed to some more logical name, I spare you the list. E.g. read_oldpseudo -> read_pseudo_rrkj3 * paw_t derived type was only used in atomic, so I have put it there (as the pseudo_type module take ages to recompile it was awkward to leave it there). PAW tests inserted in test/ there are 6 of them, as a consequence I have also put 5 paw pseudopotentials in the pseudo/ directory. I will update the PAW scf examples soon, by deleting them (as running a pw with a PAW pseudopotential requires no option at all). PAW generation examples should be updated. A lot of small bugfixes here & there mostly uninitialized variables or unallocated pointers used as subrotuine arguments. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4769 c92efa57-630b-4861-b058-cf58834340f0
2008-04-03 23:50:43 +08:00
!
Internal routines read_something renamed read_upf_something to avoid confusion git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8634 c92efa57-630b-4861-b058-cf58834340f0
2012-02-14 04:29:47 +08:00
SUBROUTINE read_upf_pswfc(u, upf)
This is a quite complex check-in, but actually not very much is done. Changelog follows. LP UPF file format updated completely, UPFv2 introduced: * ld1.x can still produce old format, with the switch upf_v1_format=.true. in inputp this is disabled by default, but we can discuss if it should be the opposite. * pw.x cp.x and all utilities should notice no difference * some utilities in upftools still need to be updated, anyway conversion UPFv1 to UPFv2 is very easy, so this should be no big issue * starting from now to produce an UPF file you need to fill the pseudo_upf derivedd type and feed it to write_upf woutine in upf_module (Modules/upf.f90) * extensive use of iotk I have tried to make the new format as self contained as possible, e.g. there should be minimal need for post-processing after the data is read, no more reconstruction of known quantities, and no more odd syntax to save negligible quantity of space. Also the human readable section is a bit richer, all the rest is more machine readable. I hope this will not cause any throuble, and tried really hard to, all examples and all tests works as fine as before and gives (what really looks like) the same results. Other changes that I needed to make: * radial grids are now allocatable, they management is a bit less of a hack too * paw and uspp augmentation are stored in the same place * paw print total all-electron energy if all atoms are paw, not very useful, but nice * most of the pseudopotential-writing reading files have been renamed to some more logical name, I spare you the list. E.g. read_oldpseudo -> read_pseudo_rrkj3 * paw_t derived type was only used in atomic, so I have put it there (as the pseudo_type module take ages to recompile it was awkward to leave it there). PAW tests inserted in test/ there are 6 of them, as a consequence I have also put 5 paw pseudopotentials in the pseudo/ directory. I will update the PAW scf examples soon, by deleting them (as running a pw with a PAW pseudopotential requires no option at all). PAW generation examples should be updated. A lot of small bugfixes here & there mostly uninitialized variables or unallocated pointers used as subrotuine arguments. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4769 c92efa57-630b-4861-b058-cf58834340f0
2008-04-03 23:50:43 +08:00
IMPLICIT NONE
Replace iotk with FoX for reaiding XML UPF files. Included reading routine for new UPF format based on XML schema. Old UPF files may be not fully compliant with XML syntax, in case of parse errors an emended temporary copy is made in outdir and deleted after parsing is done git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13994 c92efa57-630b-4861-b058-cf58834340f0
2017-11-14 20:09:56 +08:00
TYPE(Node), POINTER, INTENT(IN) :: u ! pointer to root node
TYPE(pseudo_upf),INTENT(INOUT) :: upf ! the pseudo data
This is a quite complex check-in, but actually not very much is done. Changelog follows. LP UPF file format updated completely, UPFv2 introduced: * ld1.x can still produce old format, with the switch upf_v1_format=.true. in inputp this is disabled by default, but we can discuss if it should be the opposite. * pw.x cp.x and all utilities should notice no difference * some utilities in upftools still need to be updated, anyway conversion UPFv1 to UPFv2 is very easy, so this should be no big issue * starting from now to produce an UPF file you need to fill the pseudo_upf derivedd type and feed it to write_upf woutine in upf_module (Modules/upf.f90) * extensive use of iotk I have tried to make the new format as self contained as possible, e.g. there should be minimal need for post-processing after the data is read, no more reconstruction of known quantities, and no more odd syntax to save negligible quantity of space. Also the human readable section is a bit richer, all the rest is more machine readable. I hope this will not cause any throuble, and tried really hard to, all examples and all tests works as fine as before and gives (what really looks like) the same results. Other changes that I needed to make: * radial grids are now allocatable, they management is a bit less of a hack too * paw and uspp augmentation are stored in the same place * paw print total all-electron energy if all atoms are paw, not very useful, but nice * most of the pseudopotential-writing reading files have been renamed to some more logical name, I spare you the list. E.g. read_oldpseudo -> read_pseudo_rrkj3 * paw_t derived type was only used in atomic, so I have put it there (as the pseudo_type module take ages to recompile it was awkward to leave it there). PAW tests inserted in test/ there are 6 of them, as a consequence I have also put 5 paw pseudopotentials in the pseudo/ directory. I will update the PAW scf examples soon, by deleting them (as running a pw with a PAW pseudopotential requires no option at all). PAW generation examples should be updated. A lot of small bugfixes here & there mostly uninitialized variables or unallocated pointers used as subrotuine arguments. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4769 c92efa57-630b-4861-b058-cf58834340f0
2008-04-03 23:50:43 +08:00
INTEGER :: ierr ! /= 0 if something went wrong
Replace iotk with FoX for reaiding XML UPF files. Included reading routine for new UPF format based on XML schema. Old UPF files may be not fully compliant with XML syntax, in case of parse errors an emended temporary copy is made in outdir and deleted after parsing is done git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13994 c92efa57-630b-4861-b058-cf58834340f0
2017-11-14 20:09:56 +08:00
!
This is a quite complex check-in, but actually not very much is done. Changelog follows. LP UPF file format updated completely, UPFv2 introduced: * ld1.x can still produce old format, with the switch upf_v1_format=.true. in inputp this is disabled by default, but we can discuss if it should be the opposite. * pw.x cp.x and all utilities should notice no difference * some utilities in upftools still need to be updated, anyway conversion UPFv1 to UPFv2 is very easy, so this should be no big issue * starting from now to produce an UPF file you need to fill the pseudo_upf derivedd type and feed it to write_upf woutine in upf_module (Modules/upf.f90) * extensive use of iotk I have tried to make the new format as self contained as possible, e.g. there should be minimal need for post-processing after the data is read, no more reconstruction of known quantities, and no more odd syntax to save negligible quantity of space. Also the human readable section is a bit richer, all the rest is more machine readable. I hope this will not cause any throuble, and tried really hard to, all examples and all tests works as fine as before and gives (what really looks like) the same results. Other changes that I needed to make: * radial grids are now allocatable, they management is a bit less of a hack too * paw and uspp augmentation are stored in the same place * paw print total all-electron energy if all atoms are paw, not very useful, but nice * most of the pseudopotential-writing reading files have been renamed to some more logical name, I spare you the list. E.g. read_oldpseudo -> read_pseudo_rrkj3 * paw_t derived type was only used in atomic, so I have put it there (as the pseudo_type module take ages to recompile it was awkward to leave it there). PAW tests inserted in test/ there are 6 of them, as a consequence I have also put 5 paw pseudopotentials in the pseudo/ directory. I will update the PAW scf examples soon, by deleting them (as running a pw with a PAW pseudopotential requires no option at all). PAW generation examples should be updated. A lot of small bugfixes here & there mostly uninitialized variables or unallocated pointers used as subrotuine arguments. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4769 c92efa57-630b-4861-b058-cf58834340f0
2008-04-03 23:50:43 +08:00
!
INTEGER :: nw
the new FoX based upf v2 reader was not working for files with gipaw data, some cleanup git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@14022 c92efa57-630b-4861-b058-cf58834340f0
2017-11-30 01:50:28 +08:00
TYPE(Node),POINTER :: pswfcNode, locNode, locNode2
This is a quite complex check-in, but actually not very much is done. Changelog follows. LP UPF file format updated completely, UPFv2 introduced: * ld1.x can still produce old format, with the switch upf_v1_format=.true. in inputp this is disabled by default, but we can discuss if it should be the opposite. * pw.x cp.x and all utilities should notice no difference * some utilities in upftools still need to be updated, anyway conversion UPFv1 to UPFv2 is very easy, so this should be no big issue * starting from now to produce an UPF file you need to fill the pseudo_upf derivedd type and feed it to write_upf woutine in upf_module (Modules/upf.f90) * extensive use of iotk I have tried to make the new format as self contained as possible, e.g. there should be minimal need for post-processing after the data is read, no more reconstruction of known quantities, and no more odd syntax to save negligible quantity of space. Also the human readable section is a bit richer, all the rest is more machine readable. I hope this will not cause any throuble, and tried really hard to, all examples and all tests works as fine as before and gives (what really looks like) the same results. Other changes that I needed to make: * radial grids are now allocatable, they management is a bit less of a hack too * paw and uspp augmentation are stored in the same place * paw print total all-electron energy if all atoms are paw, not very useful, but nice * most of the pseudopotential-writing reading files have been renamed to some more logical name, I spare you the list. E.g. read_oldpseudo -> read_pseudo_rrkj3 * paw_t derived type was only used in atomic, so I have put it there (as the pseudo_type module take ages to recompile it was awkward to leave it there). PAW tests inserted in test/ there are 6 of them, as a consequence I have also put 5 paw pseudopotentials in the pseudo/ directory. I will update the PAW scf examples soon, by deleting them (as running a pw with a PAW pseudopotential requires no option at all). PAW generation examples should be updated. A lot of small bugfixes here & there mostly uninitialized variables or unallocated pointers used as subrotuine arguments. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4769 c92efa57-630b-4861-b058-cf58834340f0
2008-04-03 23:50:43 +08:00
!
Replace iotk with FoX for reaiding XML UPF files. Included reading routine for new UPF format based on XML schema. Old UPF files may be not fully compliant with XML syntax, in case of parse errors an emended temporary copy is made in outdir and deleted after parsing is done git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13994 c92efa57-630b-4861-b058-cf58834340f0
2017-11-14 20:09:56 +08:00
pswfcNode => item(getElementsByTagname(u, 'PP_PSWFC'), 0)
This is a quite complex check-in, but actually not very much is done. Changelog follows. LP UPF file format updated completely, UPFv2 introduced: * ld1.x can still produce old format, with the switch upf_v1_format=.true. in inputp this is disabled by default, but we can discuss if it should be the opposite. * pw.x cp.x and all utilities should notice no difference * some utilities in upftools still need to be updated, anyway conversion UPFv1 to UPFv2 is very easy, so this should be no big issue * starting from now to produce an UPF file you need to fill the pseudo_upf derivedd type and feed it to write_upf woutine in upf_module (Modules/upf.f90) * extensive use of iotk I have tried to make the new format as self contained as possible, e.g. there should be minimal need for post-processing after the data is read, no more reconstruction of known quantities, and no more odd syntax to save negligible quantity of space. Also the human readable section is a bit richer, all the rest is more machine readable. I hope this will not cause any throuble, and tried really hard to, all examples and all tests works as fine as before and gives (what really looks like) the same results. Other changes that I needed to make: * radial grids are now allocatable, they management is a bit less of a hack too * paw and uspp augmentation are stored in the same place * paw print total all-electron energy if all atoms are paw, not very useful, but nice * most of the pseudopotential-writing reading files have been renamed to some more logical name, I spare you the list. E.g. read_oldpseudo -> read_pseudo_rrkj3 * paw_t derived type was only used in atomic, so I have put it there (as the pseudo_type module take ages to recompile it was awkward to leave it there). PAW tests inserted in test/ there are 6 of them, as a consequence I have also put 5 paw pseudopotentials in the pseudo/ directory. I will update the PAW scf examples soon, by deleting them (as running a pw with a PAW pseudopotential requires no option at all). PAW generation examples should be updated. A lot of small bugfixes here & there mostly uninitialized variables or unallocated pointers used as subrotuine arguments. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4769 c92efa57-630b-4861-b058-cf58834340f0
2008-04-03 23:50:43 +08:00
!
ALLOCATE( upf%chi(upf%mesh,upf%nwfc) )
More bugfixes and pseudos updated accordingly. Paw tests updated again to reduce time a bit.. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4773 c92efa57-630b-4861-b058-cf58834340f0
2008-04-04 22:01:35 +08:00
ALLOCATE( upf%els(upf%nwfc), &
upf%oc(upf%nwfc), &
upf%lchi(upf%nwfc), &
upf%nchi(upf%nwfc), &
upf%rcut_chi(upf%nwfc), &
upf%rcutus_chi(upf%nwfc), &
upf%epseu(upf%nwfc) &
)
This is a quite complex check-in, but actually not very much is done. Changelog follows. LP UPF file format updated completely, UPFv2 introduced: * ld1.x can still produce old format, with the switch upf_v1_format=.true. in inputp this is disabled by default, but we can discuss if it should be the opposite. * pw.x cp.x and all utilities should notice no difference * some utilities in upftools still need to be updated, anyway conversion UPFv1 to UPFv2 is very easy, so this should be no big issue * starting from now to produce an UPF file you need to fill the pseudo_upf derivedd type and feed it to write_upf woutine in upf_module (Modules/upf.f90) * extensive use of iotk I have tried to make the new format as self contained as possible, e.g. there should be minimal need for post-processing after the data is read, no more reconstruction of known quantities, and no more odd syntax to save negligible quantity of space. Also the human readable section is a bit richer, all the rest is more machine readable. I hope this will not cause any throuble, and tried really hard to, all examples and all tests works as fine as before and gives (what really looks like) the same results. Other changes that I needed to make: * radial grids are now allocatable, they management is a bit less of a hack too * paw and uspp augmentation are stored in the same place * paw print total all-electron energy if all atoms are paw, not very useful, but nice * most of the pseudopotential-writing reading files have been renamed to some more logical name, I spare you the list. E.g. read_oldpseudo -> read_pseudo_rrkj3 * paw_t derived type was only used in atomic, so I have put it there (as the pseudo_type module take ages to recompile it was awkward to leave it there). PAW tests inserted in test/ there are 6 of them, as a consequence I have also put 5 paw pseudopotentials in the pseudo/ directory. I will update the PAW scf examples soon, by deleting them (as running a pw with a PAW pseudopotential requires no option at all). PAW generation examples should be updated. A lot of small bugfixes here & there mostly uninitialized variables or unallocated pointers used as subrotuine arguments. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4769 c92efa57-630b-4861-b058-cf58834340f0
2008-04-03 23:50:43 +08:00
!
the new FoX based upf v2 reader was not working for files with gipaw data, some cleanup git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@14022 c92efa57-630b-4861-b058-cf58834340f0
2017-11-30 01:50:28 +08:00
locNode2 => getFirstChild ( pswfcNode )
Replace iotk with FoX for reaiding XML UPF files. Included reading routine for new UPF format based on XML schema. Old UPF files may be not fully compliant with XML syntax, in case of parse errors an emended temporary copy is made in outdir and deleted after parsing is done git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13994 c92efa57-630b-4861-b058-cf58834340f0
2017-11-14 20:09:56 +08:00
nw = 0
DO
the new FoX based upf v2 reader was not working for files with gipaw data, some cleanup git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@14022 c92efa57-630b-4861-b058-cf58834340f0
2017-11-30 01:50:28 +08:00
IF (.NOT. ASSOCIATED( locNode2) ) EXIT
locNode => locNode2
locNode2 => getNextSibling(locNode)
IF (getNodeType(locNode) .NE. ELEMENT_NODE ) CYCLE
IF ( INDEX ( getTagName(locNode),'PP_CHI') .LE. 0 ) CYCLE
Replace iotk with FoX for reaiding XML UPF files. Included reading routine for new UPF format based on XML schema. Old UPF files may be not fully compliant with XML syntax, in case of parse errors an emended temporary copy is made in outdir and deleted after parsing is done git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13994 c92efa57-630b-4861-b058-cf58834340f0
2017-11-14 20:09:56 +08:00
nw = nw + 1
IF ( nw .GT. upf%nwfc ) THEN
CALL infomsg('pseudo '//trim(upf%psd), "too many chi found in pswfc" )
EXIT
END IF
the new FoX based upf v2 reader was not working for files with gipaw data, some cleanup git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@14022 c92efa57-630b-4861-b058-cf58834340f0
2017-11-30 01:50:28 +08:00
IF ( hasAttribute (locNode, 'label')) THEN
CALL extractDataAttribute(locNode, 'label', upf%els(nw) )
Replace iotk with FoX for reaiding XML UPF files. Included reading routine for new UPF format based on XML schema. Old UPF files may be not fully compliant with XML syntax, in case of parse errors an emended temporary copy is made in outdir and deleted after parsing is done git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13994 c92efa57-630b-4861-b058-cf58834340f0
2017-11-14 20:09:56 +08:00
ELSE
upf%els(nw) = 'Xn'
END IF
the new FoX based upf v2 reader was not working for files with gipaw data, some cleanup git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@14022 c92efa57-630b-4861-b058-cf58834340f0
2017-11-30 01:50:28 +08:00
CALL extractDataAttribute(locNode, 'l', upf%lchi(nw))
CALL extractDataAttribute(locNode, 'occupation', upf%oc(nw))
IF ( hasAttribute(locNode, 'n')) THEN
CALL extractDataAttribute(locNode, 'n', upf%nchi(nw))
Replace iotk with FoX for reaiding XML UPF files. Included reading routine for new UPF format based on XML schema. Old UPF files may be not fully compliant with XML syntax, in case of parse errors an emended temporary copy is made in outdir and deleted after parsing is done git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13994 c92efa57-630b-4861-b058-cf58834340f0
2017-11-14 20:09:56 +08:00
ELSE
upf%nchi = upf%lchi(nw)-1
END IF
the new FoX based upf v2 reader was not working for files with gipaw data, some cleanup git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@14022 c92efa57-630b-4861-b058-cf58834340f0
2017-11-30 01:50:28 +08:00
IF ( hasAttribute(locNode, 'pseudo_energy') ) THEN
CALL extractDataAttribute(locNode, 'pseudo_energy', upf%epseu(nw) )
Replace iotk with FoX for reaiding XML UPF files. Included reading routine for new UPF format based on XML schema. Old UPF files may be not fully compliant with XML syntax, in case of parse errors an emended temporary copy is made in outdir and deleted after parsing is done git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13994 c92efa57-630b-4861-b058-cf58834340f0
2017-11-14 20:09:56 +08:00
ELSE
upf%epseu(nw) = 0._dp
END IF
the new FoX based upf v2 reader was not working for files with gipaw data, some cleanup git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@14022 c92efa57-630b-4861-b058-cf58834340f0
2017-11-30 01:50:28 +08:00
IF ( hasAttribute( locNode,'cutoff_radius') ) THEN
CALL extractDataAttribute(locNode, 'cutoff_radius', upf%rcut_chi(nw) )
Replace iotk with FoX for reaiding XML UPF files. Included reading routine for new UPF format based on XML schema. Old UPF files may be not fully compliant with XML syntax, in case of parse errors an emended temporary copy is made in outdir and deleted after parsing is done git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13994 c92efa57-630b-4861-b058-cf58834340f0
2017-11-14 20:09:56 +08:00
ELSE
upf%rcut_chi(nw) =0._dp
END IF
the new FoX based upf v2 reader was not working for files with gipaw data, some cleanup git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@14022 c92efa57-630b-4861-b058-cf58834340f0
2017-11-30 01:50:28 +08:00
IF ( hasAttribute(locNode, 'ultrasoft_cutoff_radius') ) THEN
CALL extractDataAttribute(locNode, 'ultrasoft_cutoff_radius', upf%rcutus_chi(nw))
Replace iotk with FoX for reaiding XML UPF files. Included reading routine for new UPF format based on XML schema. Old UPF files may be not fully compliant with XML syntax, in case of parse errors an emended temporary copy is made in outdir and deleted after parsing is done git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13994 c92efa57-630b-4861-b058-cf58834340f0
2017-11-14 20:09:56 +08:00
ELSE
upf%rcutus_chi(nw) =0._dp
END IF
the new FoX based upf v2 reader was not working for files with gipaw data, some cleanup git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@14022 c92efa57-630b-4861-b058-cf58834340f0
2017-11-30 01:50:28 +08:00
CALL extractDataContent(locNode, upf%chi(:,nw) )
This is a quite complex check-in, but actually not very much is done. Changelog follows. LP UPF file format updated completely, UPFv2 introduced: * ld1.x can still produce old format, with the switch upf_v1_format=.true. in inputp this is disabled by default, but we can discuss if it should be the opposite. * pw.x cp.x and all utilities should notice no difference * some utilities in upftools still need to be updated, anyway conversion UPFv1 to UPFv2 is very easy, so this should be no big issue * starting from now to produce an UPF file you need to fill the pseudo_upf derivedd type and feed it to write_upf woutine in upf_module (Modules/upf.f90) * extensive use of iotk I have tried to make the new format as self contained as possible, e.g. there should be minimal need for post-processing after the data is read, no more reconstruction of known quantities, and no more odd syntax to save negligible quantity of space. Also the human readable section is a bit richer, all the rest is more machine readable. I hope this will not cause any throuble, and tried really hard to, all examples and all tests works as fine as before and gives (what really looks like) the same results. Other changes that I needed to make: * radial grids are now allocatable, they management is a bit less of a hack too * paw and uspp augmentation are stored in the same place * paw print total all-electron energy if all atoms are paw, not very useful, but nice * most of the pseudopotential-writing reading files have been renamed to some more logical name, I spare you the list. E.g. read_oldpseudo -> read_pseudo_rrkj3 * paw_t derived type was only used in atomic, so I have put it there (as the pseudo_type module take ages to recompile it was awkward to leave it there). PAW tests inserted in test/ there are 6 of them, as a consequence I have also put 5 paw pseudopotentials in the pseudo/ directory. I will update the PAW scf examples soon, by deleting them (as running a pw with a PAW pseudopotential requires no option at all). PAW generation examples should be updated. A lot of small bugfixes here & there mostly uninitialized variables or unallocated pointers used as subrotuine arguments. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4769 c92efa57-630b-4861-b058-cf58834340f0
2008-04-03 23:50:43 +08:00
ENDDO
!
RETURN
Internal routines read_something renamed read_upf_something to avoid confusion git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8634 c92efa57-630b-4861-b058-cf58834340f0
2012-02-14 04:29:47 +08:00
END SUBROUTINE read_upf_pswfc
On popular request: added the possibility to save all-electron and pseudo wavefunctions in the UPF (only v2) file. Pseudopotential and documentation changed accordingly. LP git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4811 c92efa57-630b-4861-b058-cf58834340f0
2008-04-16 18:12:11 +08:00
Internal routines read_something renamed read_upf_something to avoid confusion git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8634 c92efa57-630b-4861-b058-cf58834340f0
2012-02-14 04:29:47 +08:00
SUBROUTINE read_upf_full_wfc(u, upf)
On popular request: added the possibility to save all-electron and pseudo wavefunctions in the UPF (only v2) file. Pseudopotential and documentation changed accordingly. LP git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4811 c92efa57-630b-4861-b058-cf58834340f0
2008-04-16 18:12:11 +08:00
IMPLICIT NONE
Replace iotk with FoX for reaiding XML UPF files. Included reading routine for new UPF format based on XML schema. Old UPF files may be not fully compliant with XML syntax, in case of parse errors an emended temporary copy is made in outdir and deleted after parsing is done git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13994 c92efa57-630b-4861-b058-cf58834340f0
2017-11-14 20:09:56 +08:00
TYPE(Node),POINTER, INTENT(IN) :: u ! parent node
On popular request: added the possibility to save all-electron and pseudo wavefunctions in the UPF (only v2) file. Pseudopotential and documentation changed accordingly. LP git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4811 c92efa57-630b-4861-b058-cf58834340f0
2008-04-16 18:12:11 +08:00
TYPE(pseudo_upf),INTENT(INOUT) :: upf ! the pseudo data
INTEGER :: ierr ! /= 0 if something went wrong
Replace iotk with FoX for reaiding XML UPF files. Included reading routine for new UPF format based on XML schema. Old UPF files may be not fully compliant with XML syntax, in case of parse errors an emended temporary copy is made in outdir and deleted after parsing is done git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13994 c92efa57-630b-4861-b058-cf58834340f0
2017-11-14 20:09:56 +08:00
!
Improved generation of FR PAW dataset. Modification to the UPF format: the small components of the all-electron partial waves exported and imported in the FR case. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6487 c92efa57-630b-4861-b058-cf58834340f0
2010-03-13 18:45:42 +08:00
LOGICAL :: exst
On popular request: added the possibility to save all-electron and pseudo wavefunctions in the UPF (only v2) file. Pseudopotential and documentation changed accordingly. LP git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4811 c92efa57-630b-4861-b058-cf58834340f0
2008-04-16 18:12:11 +08:00
!
Replace iotk with FoX for reaiding XML UPF files. Included reading routine for new UPF format based on XML schema. Old UPF files may be not fully compliant with XML syntax, in case of parse errors an emended temporary copy is made in outdir and deleted after parsing is done git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13994 c92efa57-630b-4861-b058-cf58834340f0
2017-11-14 20:09:56 +08:00
INTEGER :: nbae, nbae_rel, nbps
the new FoX based upf v2 reader was not working for files with gipaw data, some cleanup git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@14022 c92efa57-630b-4861-b058-cf58834340f0
2017-11-30 01:50:28 +08:00
TYPE(Node),POINTER :: fllwfNode, locNode, locNode2
On popular request: added the possibility to save all-electron and pseudo wavefunctions in the UPF (only v2) file. Pseudopotential and documentation changed accordingly. LP git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4811 c92efa57-630b-4861-b058-cf58834340f0
2008-04-16 18:12:11 +08:00
!
IF(.not. upf%has_wfc) RETURN
!
Replace iotk with FoX for reaiding XML UPF files. Included reading routine for new UPF format based on XML schema. Old UPF files may be not fully compliant with XML syntax, in case of parse errors an emended temporary copy is made in outdir and deleted after parsing is done git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13994 c92efa57-630b-4861-b058-cf58834340f0
2017-11-14 20:09:56 +08:00
fllwfNode => item(getElementsByTagname (u, 'PP_FULL_WFC'), 0)
On popular request: added the possibility to save all-electron and pseudo wavefunctions in the UPF (only v2) file. Pseudopotential and documentation changed accordingly. LP git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4811 c92efa57-630b-4861-b058-cf58834340f0
2008-04-16 18:12:11 +08:00
!
ALLOCATE( upf%aewfc(upf%mesh, upf%nbeta) )
ALLOCATE( upf%pswfc(upf%mesh, upf%nbeta) )
Replace iotk with FoX for reaiding XML UPF files. Included reading routine for new UPF format based on XML schema. Old UPF files may be not fully compliant with XML syntax, in case of parse errors an emended temporary copy is made in outdir and deleted after parsing is done git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13994 c92efa57-630b-4861-b058-cf58834340f0
2017-11-14 20:09:56 +08:00
IF (upf%has_so .and. upf%tpawp) THEN
ALLOCATE( upf%paw%aewfc_rel(upf%mesh, upf%nbeta) )
upf%paw%aewfc_rel = 0._dp
END IF
the new FoX based upf v2 reader was not working for files with gipaw data, some cleanup git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@14022 c92efa57-630b-4861-b058-cf58834340f0
2017-11-30 01:50:28 +08:00
locNode2 => getFirstChild(fllwfNode)
Replace iotk with FoX for reaiding XML UPF files. Included reading routine for new UPF format based on XML schema. Old UPF files may be not fully compliant with XML syntax, in case of parse errors an emended temporary copy is made in outdir and deleted after parsing is done git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13994 c92efa57-630b-4861-b058-cf58834340f0
2017-11-14 20:09:56 +08:00
nbae=0
nbae_rel = 0
nbps = 0
DO
the new FoX based upf v2 reader was not working for files with gipaw data, some cleanup git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@14022 c92efa57-630b-4861-b058-cf58834340f0
2017-11-30 01:50:28 +08:00
IF ( .NOT. ASSOCIATED ( locNode2) ) EXIT
locNode => locNode2
locNode2=> getNextSibling(locNode)
IF (getNodeType(locNode) .NE. ELEMENT_NODE) CYCLE
IF (INDEX(getTagName(locNode), 'PP_AEWFC_REL') .GT. 0 ) THEN
Replace iotk with FoX for reaiding XML UPF files. Included reading routine for new UPF format based on XML schema. Old UPF files may be not fully compliant with XML syntax, in case of parse errors an emended temporary copy is made in outdir and deleted after parsing is done git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13994 c92efa57-630b-4861-b058-cf58834340f0
2017-11-14 20:09:56 +08:00
nbae_rel = nbae_rel+1
IF (nbae_rel .GT. upf%nbeta ) THEN
CYCLE
ELSE
Squashed commit of the following: Added write out of upf files with pp_pseudo schema: ld1 can now write with the pp_pseudo schema if the use_xsd logical variable is given in the inputp namelist with value .true. writing routines have been somewhat reorganized, the write_upf_module provides now the interface for both writing routines, actual code is instead in two specific modules. The pseudo_config type and the nullify_pseudo config subroutine have been moved in pseudo_types.f90 write_upf_v2.f90 modified to use FoX libraries instead of iotk cleanup and documentation added.
2018-01-26 02:06:59 +08:00
CALL extractDataContent(locNode, upf%paw%aewfc_rel(:,nbae_rel))
Replace iotk with FoX for reaiding XML UPF files. Included reading routine for new UPF format based on XML schema. Old UPF files may be not fully compliant with XML syntax, in case of parse errors an emended temporary copy is made in outdir and deleted after parsing is done git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13994 c92efa57-630b-4861-b058-cf58834340f0
2017-11-14 20:09:56 +08:00
END IF
the new FoX based upf v2 reader was not working for files with gipaw data, some cleanup git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@14022 c92efa57-630b-4861-b058-cf58834340f0
2017-11-30 01:50:28 +08:00
ELSE IF (INDEX(getTagName(locNode),'PP_AEWFC') .GT. 0) THEN
Replace iotk with FoX for reaiding XML UPF files. Included reading routine for new UPF format based on XML schema. Old UPF files may be not fully compliant with XML syntax, in case of parse errors an emended temporary copy is made in outdir and deleted after parsing is done git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13994 c92efa57-630b-4861-b058-cf58834340f0
2017-11-14 20:09:56 +08:00
nbae = nbae +1
IF (nbae .GT. upf%nbeta) THEN
CYCLE
ELSE
the new FoX based upf v2 reader was not working for files with gipaw data, some cleanup git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@14022 c92efa57-630b-4861-b058-cf58834340f0
2017-11-30 01:50:28 +08:00
CALL extractDataContent(locNode, upf%aewfc(:,nbae))
Replace iotk with FoX for reaiding XML UPF files. Included reading routine for new UPF format based on XML schema. Old UPF files may be not fully compliant with XML syntax, in case of parse errors an emended temporary copy is made in outdir and deleted after parsing is done git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13994 c92efa57-630b-4861-b058-cf58834340f0
2017-11-14 20:09:56 +08:00
END IF
the new FoX based upf v2 reader was not working for files with gipaw data, some cleanup git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@14022 c92efa57-630b-4861-b058-cf58834340f0
2017-11-30 01:50:28 +08:00
ELSE IF (INDEX(getTagName(locNode), 'PP_PSWFC') .GT. 0) THEN
Replace iotk with FoX for reaiding XML UPF files. Included reading routine for new UPF format based on XML schema. Old UPF files may be not fully compliant with XML syntax, in case of parse errors an emended temporary copy is made in outdir and deleted after parsing is done git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13994 c92efa57-630b-4861-b058-cf58834340f0
2017-11-14 20:09:56 +08:00
nbps = nbps + 1
IF ( nbps .LE. upf%nbeta ) THEN
the new FoX based upf v2 reader was not working for files with gipaw data, some cleanup git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@14022 c92efa57-630b-4861-b058-cf58834340f0
2017-11-30 01:50:28 +08:00
CALL extractDataContent(locNode, upf%pswfc(:, nbps) )
Replace iotk with FoX for reaiding XML UPF files. Included reading routine for new UPF format based on XML schema. Old UPF files may be not fully compliant with XML syntax, in case of parse errors an emended temporary copy is made in outdir and deleted after parsing is done git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13994 c92efa57-630b-4861-b058-cf58834340f0
2017-11-14 20:09:56 +08:00
END IF
END IF
On popular request: added the possibility to save all-electron and pseudo wavefunctions in the UPF (only v2) file. Pseudopotential and documentation changed accordingly. LP git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4811 c92efa57-630b-4861-b058-cf58834340f0
2008-04-16 18:12:11 +08:00
ENDDO
Internal routines read_something renamed read_upf_something to avoid confusion git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8634 c92efa57-630b-4861-b058-cf58834340f0
2012-02-14 04:29:47 +08:00
END SUBROUTINE read_upf_full_wfc
On popular request: added the possibility to save all-electron and pseudo wavefunctions in the UPF (only v2) file. Pseudopotential and documentation changed accordingly. LP git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4811 c92efa57-630b-4861-b058-cf58834340f0
2008-04-16 18:12:11 +08:00
This is a quite complex check-in, but actually not very much is done. Changelog follows. LP UPF file format updated completely, UPFv2 introduced: * ld1.x can still produce old format, with the switch upf_v1_format=.true. in inputp this is disabled by default, but we can discuss if it should be the opposite. * pw.x cp.x and all utilities should notice no difference * some utilities in upftools still need to be updated, anyway conversion UPFv1 to UPFv2 is very easy, so this should be no big issue * starting from now to produce an UPF file you need to fill the pseudo_upf derivedd type and feed it to write_upf woutine in upf_module (Modules/upf.f90) * extensive use of iotk I have tried to make the new format as self contained as possible, e.g. there should be minimal need for post-processing after the data is read, no more reconstruction of known quantities, and no more odd syntax to save negligible quantity of space. Also the human readable section is a bit richer, all the rest is more machine readable. I hope this will not cause any throuble, and tried really hard to, all examples and all tests works as fine as before and gives (what really looks like) the same results. Other changes that I needed to make: * radial grids are now allocatable, they management is a bit less of a hack too * paw and uspp augmentation are stored in the same place * paw print total all-electron energy if all atoms are paw, not very useful, but nice * most of the pseudopotential-writing reading files have been renamed to some more logical name, I spare you the list. E.g. read_oldpseudo -> read_pseudo_rrkj3 * paw_t derived type was only used in atomic, so I have put it there (as the pseudo_type module take ages to recompile it was awkward to leave it there). PAW tests inserted in test/ there are 6 of them, as a consequence I have also put 5 paw pseudopotentials in the pseudo/ directory. I will update the PAW scf examples soon, by deleting them (as running a pw with a PAW pseudopotential requires no option at all). PAW generation examples should be updated. A lot of small bugfixes here & there mostly uninitialized variables or unallocated pointers used as subrotuine arguments. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4769 c92efa57-630b-4861-b058-cf58834340f0
2008-04-03 23:50:43 +08:00
!
Internal routines read_something renamed read_upf_something to avoid confusion git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8634 c92efa57-630b-4861-b058-cf58834340f0
2012-02-14 04:29:47 +08:00
SUBROUTINE read_upf_spin_orb(u, upf)
This is a quite complex check-in, but actually not very much is done. Changelog follows. LP UPF file format updated completely, UPFv2 introduced: * ld1.x can still produce old format, with the switch upf_v1_format=.true. in inputp this is disabled by default, but we can discuss if it should be the opposite. * pw.x cp.x and all utilities should notice no difference * some utilities in upftools still need to be updated, anyway conversion UPFv1 to UPFv2 is very easy, so this should be no big issue * starting from now to produce an UPF file you need to fill the pseudo_upf derivedd type and feed it to write_upf woutine in upf_module (Modules/upf.f90) * extensive use of iotk I have tried to make the new format as self contained as possible, e.g. there should be minimal need for post-processing after the data is read, no more reconstruction of known quantities, and no more odd syntax to save negligible quantity of space. Also the human readable section is a bit richer, all the rest is more machine readable. I hope this will not cause any throuble, and tried really hard to, all examples and all tests works as fine as before and gives (what really looks like) the same results. Other changes that I needed to make: * radial grids are now allocatable, they management is a bit less of a hack too * paw and uspp augmentation are stored in the same place * paw print total all-electron energy if all atoms are paw, not very useful, but nice * most of the pseudopotential-writing reading files have been renamed to some more logical name, I spare you the list. E.g. read_oldpseudo -> read_pseudo_rrkj3 * paw_t derived type was only used in atomic, so I have put it there (as the pseudo_type module take ages to recompile it was awkward to leave it there). PAW tests inserted in test/ there are 6 of them, as a consequence I have also put 5 paw pseudopotentials in the pseudo/ directory. I will update the PAW scf examples soon, by deleting them (as running a pw with a PAW pseudopotential requires no option at all). PAW generation examples should be updated. A lot of small bugfixes here & there mostly uninitialized variables or unallocated pointers used as subrotuine arguments. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4769 c92efa57-630b-4861-b058-cf58834340f0
2008-04-03 23:50:43 +08:00
IMPLICIT NONE
Replace iotk with FoX for reaiding XML UPF files. Included reading routine for new UPF format based on XML schema. Old UPF files may be not fully compliant with XML syntax, in case of parse errors an emended temporary copy is made in outdir and deleted after parsing is done git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13994 c92efa57-630b-4861-b058-cf58834340f0
2017-11-14 20:09:56 +08:00
TYPE(Node), POINTER, INTENT(IN) :: u ! parent node pointer
TYPE(pseudo_upf),INTENT(INOUT) :: upf ! the pseudo data
This is a quite complex check-in, but actually not very much is done. Changelog follows. LP UPF file format updated completely, UPFv2 introduced: * ld1.x can still produce old format, with the switch upf_v1_format=.true. in inputp this is disabled by default, but we can discuss if it should be the opposite. * pw.x cp.x and all utilities should notice no difference * some utilities in upftools still need to be updated, anyway conversion UPFv1 to UPFv2 is very easy, so this should be no big issue * starting from now to produce an UPF file you need to fill the pseudo_upf derivedd type and feed it to write_upf woutine in upf_module (Modules/upf.f90) * extensive use of iotk I have tried to make the new format as self contained as possible, e.g. there should be minimal need for post-processing after the data is read, no more reconstruction of known quantities, and no more odd syntax to save negligible quantity of space. Also the human readable section is a bit richer, all the rest is more machine readable. I hope this will not cause any throuble, and tried really hard to, all examples and all tests works as fine as before and gives (what really looks like) the same results. Other changes that I needed to make: * radial grids are now allocatable, they management is a bit less of a hack too * paw and uspp augmentation are stored in the same place * paw print total all-electron energy if all atoms are paw, not very useful, but nice * most of the pseudopotential-writing reading files have been renamed to some more logical name, I spare you the list. E.g. read_oldpseudo -> read_pseudo_rrkj3 * paw_t derived type was only used in atomic, so I have put it there (as the pseudo_type module take ages to recompile it was awkward to leave it there). PAW tests inserted in test/ there are 6 of them, as a consequence I have also put 5 paw pseudopotentials in the pseudo/ directory. I will update the PAW scf examples soon, by deleting them (as running a pw with a PAW pseudopotential requires no option at all). PAW generation examples should be updated. A lot of small bugfixes here & there mostly uninitialized variables or unallocated pointers used as subrotuine arguments. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4769 c92efa57-630b-4861-b058-cf58834340f0
2008-04-03 23:50:43 +08:00
INTEGER :: ierr ! /= 0 if something went wrong
Replace iotk with FoX for reaiding XML UPF files. Included reading routine for new UPF format based on XML schema. Old UPF files may be not fully compliant with XML syntax, in case of parse errors an emended temporary copy is made in outdir and deleted after parsing is done git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13994 c92efa57-630b-4861-b058-cf58834340f0
2017-11-14 20:09:56 +08:00
!
This is a quite complex check-in, but actually not very much is done. Changelog follows. LP UPF file format updated completely, UPFv2 introduced: * ld1.x can still produce old format, with the switch upf_v1_format=.true. in inputp this is disabled by default, but we can discuss if it should be the opposite. * pw.x cp.x and all utilities should notice no difference * some utilities in upftools still need to be updated, anyway conversion UPFv1 to UPFv2 is very easy, so this should be no big issue * starting from now to produce an UPF file you need to fill the pseudo_upf derivedd type and feed it to write_upf woutine in upf_module (Modules/upf.f90) * extensive use of iotk I have tried to make the new format as self contained as possible, e.g. there should be minimal need for post-processing after the data is read, no more reconstruction of known quantities, and no more odd syntax to save negligible quantity of space. Also the human readable section is a bit richer, all the rest is more machine readable. I hope this will not cause any throuble, and tried really hard to, all examples and all tests works as fine as before and gives (what really looks like) the same results. Other changes that I needed to make: * radial grids are now allocatable, they management is a bit less of a hack too * paw and uspp augmentation are stored in the same place * paw print total all-electron energy if all atoms are paw, not very useful, but nice * most of the pseudopotential-writing reading files have been renamed to some more logical name, I spare you the list. E.g. read_oldpseudo -> read_pseudo_rrkj3 * paw_t derived type was only used in atomic, so I have put it there (as the pseudo_type module take ages to recompile it was awkward to leave it there). PAW tests inserted in test/ there are 6 of them, as a consequence I have also put 5 paw pseudopotentials in the pseudo/ directory. I will update the PAW scf examples soon, by deleting them (as running a pw with a PAW pseudopotential requires no option at all). PAW generation examples should be updated. A lot of small bugfixes here & there mostly uninitialized variables or unallocated pointers used as subrotuine arguments. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4769 c92efa57-630b-4861-b058-cf58834340f0
2008-04-03 23:50:43 +08:00
!
INTEGER :: nw, nb
the new FoX based upf v2 reader was not working for files with gipaw data, some cleanup git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@14022 c92efa57-630b-4861-b058-cf58834340f0
2017-11-30 01:50:28 +08:00
TYPE(Node), POINTER :: soNode, locNode, locNode2
This is a quite complex check-in, but actually not very much is done. Changelog follows. LP UPF file format updated completely, UPFv2 introduced: * ld1.x can still produce old format, with the switch upf_v1_format=.true. in inputp this is disabled by default, but we can discuss if it should be the opposite. * pw.x cp.x and all utilities should notice no difference * some utilities in upftools still need to be updated, anyway conversion UPFv1 to UPFv2 is very easy, so this should be no big issue * starting from now to produce an UPF file you need to fill the pseudo_upf derivedd type and feed it to write_upf woutine in upf_module (Modules/upf.f90) * extensive use of iotk I have tried to make the new format as self contained as possible, e.g. there should be minimal need for post-processing after the data is read, no more reconstruction of known quantities, and no more odd syntax to save negligible quantity of space. Also the human readable section is a bit richer, all the rest is more machine readable. I hope this will not cause any throuble, and tried really hard to, all examples and all tests works as fine as before and gives (what really looks like) the same results. Other changes that I needed to make: * radial grids are now allocatable, they management is a bit less of a hack too * paw and uspp augmentation are stored in the same place * paw print total all-electron energy if all atoms are paw, not very useful, but nice * most of the pseudopotential-writing reading files have been renamed to some more logical name, I spare you the list. E.g. read_oldpseudo -> read_pseudo_rrkj3 * paw_t derived type was only used in atomic, so I have put it there (as the pseudo_type module take ages to recompile it was awkward to leave it there). PAW tests inserted in test/ there are 6 of them, as a consequence I have also put 5 paw pseudopotentials in the pseudo/ directory. I will update the PAW scf examples soon, by deleting them (as running a pw with a PAW pseudopotential requires no option at all). PAW generation examples should be updated. A lot of small bugfixes here & there mostly uninitialized variables or unallocated pointers used as subrotuine arguments. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4769 c92efa57-630b-4861-b058-cf58834340f0
2008-04-03 23:50:43 +08:00
!
IF (.not. upf%has_so) RETURN
!
Replace iotk with FoX for reaiding XML UPF files. Included reading routine for new UPF format based on XML schema. Old UPF files may be not fully compliant with XML syntax, in case of parse errors an emended temporary copy is made in outdir and deleted after parsing is done git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13994 c92efa57-630b-4861-b058-cf58834340f0
2017-11-14 20:09:56 +08:00
soNode => item(getElementsByTagName(u, 'PP_SPIN_ORB'), 0)
This is a quite complex check-in, but actually not very much is done. Changelog follows. LP UPF file format updated completely, UPFv2 introduced: * ld1.x can still produce old format, with the switch upf_v1_format=.true. in inputp this is disabled by default, but we can discuss if it should be the opposite. * pw.x cp.x and all utilities should notice no difference * some utilities in upftools still need to be updated, anyway conversion UPFv1 to UPFv2 is very easy, so this should be no big issue * starting from now to produce an UPF file you need to fill the pseudo_upf derivedd type and feed it to write_upf woutine in upf_module (Modules/upf.f90) * extensive use of iotk I have tried to make the new format as self contained as possible, e.g. there should be minimal need for post-processing after the data is read, no more reconstruction of known quantities, and no more odd syntax to save negligible quantity of space. Also the human readable section is a bit richer, all the rest is more machine readable. I hope this will not cause any throuble, and tried really hard to, all examples and all tests works as fine as before and gives (what really looks like) the same results. Other changes that I needed to make: * radial grids are now allocatable, they management is a bit less of a hack too * paw and uspp augmentation are stored in the same place * paw print total all-electron energy if all atoms are paw, not very useful, but nice * most of the pseudopotential-writing reading files have been renamed to some more logical name, I spare you the list. E.g. read_oldpseudo -> read_pseudo_rrkj3 * paw_t derived type was only used in atomic, so I have put it there (as the pseudo_type module take ages to recompile it was awkward to leave it there). PAW tests inserted in test/ there are 6 of them, as a consequence I have also put 5 paw pseudopotentials in the pseudo/ directory. I will update the PAW scf examples soon, by deleting them (as running a pw with a PAW pseudopotential requires no option at all). PAW generation examples should be updated. A lot of small bugfixes here & there mostly uninitialized variables or unallocated pointers used as subrotuine arguments. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4769 c92efa57-630b-4861-b058-cf58834340f0
2008-04-03 23:50:43 +08:00
!
Bug fix: some variables were allocated twice in the reader of the new pp format. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5351 c92efa57-630b-4861-b058-cf58834340f0
2009-01-16 00:34:59 +08:00
ALLOCATE (upf%nn(upf%nwfc))
ALLOCATE (upf%jchi(upf%nwfc))
This is a quite complex check-in, but actually not very much is done. Changelog follows. LP UPF file format updated completely, UPFv2 introduced: * ld1.x can still produce old format, with the switch upf_v1_format=.true. in inputp this is disabled by default, but we can discuss if it should be the opposite. * pw.x cp.x and all utilities should notice no difference * some utilities in upftools still need to be updated, anyway conversion UPFv1 to UPFv2 is very easy, so this should be no big issue * starting from now to produce an UPF file you need to fill the pseudo_upf derivedd type and feed it to write_upf woutine in upf_module (Modules/upf.f90) * extensive use of iotk I have tried to make the new format as self contained as possible, e.g. there should be minimal need for post-processing after the data is read, no more reconstruction of known quantities, and no more odd syntax to save negligible quantity of space. Also the human readable section is a bit richer, all the rest is more machine readable. I hope this will not cause any throuble, and tried really hard to, all examples and all tests works as fine as before and gives (what really looks like) the same results. Other changes that I needed to make: * radial grids are now allocatable, they management is a bit less of a hack too * paw and uspp augmentation are stored in the same place * paw print total all-electron energy if all atoms are paw, not very useful, but nice * most of the pseudopotential-writing reading files have been renamed to some more logical name, I spare you the list. E.g. read_oldpseudo -> read_pseudo_rrkj3 * paw_t derived type was only used in atomic, so I have put it there (as the pseudo_type module take ages to recompile it was awkward to leave it there). PAW tests inserted in test/ there are 6 of them, as a consequence I have also put 5 paw pseudopotentials in the pseudo/ directory. I will update the PAW scf examples soon, by deleting them (as running a pw with a PAW pseudopotential requires no option at all). PAW generation examples should be updated. A lot of small bugfixes here & there mostly uninitialized variables or unallocated pointers used as subrotuine arguments. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4769 c92efa57-630b-4861-b058-cf58834340f0
2008-04-03 23:50:43 +08:00
!
Bug fix: some variables were allocated twice in the reader of the new pp format. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5351 c92efa57-630b-4861-b058-cf58834340f0
2009-01-16 00:34:59 +08:00
ALLOCATE(upf%jjj(upf%nbeta))
This is a quite complex check-in, but actually not very much is done. Changelog follows. LP UPF file format updated completely, UPFv2 introduced: * ld1.x can still produce old format, with the switch upf_v1_format=.true. in inputp this is disabled by default, but we can discuss if it should be the opposite. * pw.x cp.x and all utilities should notice no difference * some utilities in upftools still need to be updated, anyway conversion UPFv1 to UPFv2 is very easy, so this should be no big issue * starting from now to produce an UPF file you need to fill the pseudo_upf derivedd type and feed it to write_upf woutine in upf_module (Modules/upf.f90) * extensive use of iotk I have tried to make the new format as self contained as possible, e.g. there should be minimal need for post-processing after the data is read, no more reconstruction of known quantities, and no more odd syntax to save negligible quantity of space. Also the human readable section is a bit richer, all the rest is more machine readable. I hope this will not cause any throuble, and tried really hard to, all examples and all tests works as fine as before and gives (what really looks like) the same results. Other changes that I needed to make: * radial grids are now allocatable, they management is a bit less of a hack too * paw and uspp augmentation are stored in the same place * paw print total all-electron energy if all atoms are paw, not very useful, but nice * most of the pseudopotential-writing reading files have been renamed to some more logical name, I spare you the list. E.g. read_oldpseudo -> read_pseudo_rrkj3 * paw_t derived type was only used in atomic, so I have put it there (as the pseudo_type module take ages to recompile it was awkward to leave it there). PAW tests inserted in test/ there are 6 of them, as a consequence I have also put 5 paw pseudopotentials in the pseudo/ directory. I will update the PAW scf examples soon, by deleting them (as running a pw with a PAW pseudopotential requires no option at all). PAW generation examples should be updated. A lot of small bugfixes here & there mostly uninitialized variables or unallocated pointers used as subrotuine arguments. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4769 c92efa57-630b-4861-b058-cf58834340f0
2008-04-03 23:50:43 +08:00
!
the new FoX based upf v2 reader was not working for files with gipaw data, some cleanup git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@14022 c92efa57-630b-4861-b058-cf58834340f0
2017-11-30 01:50:28 +08:00
locNode2=> getFirstChild(soNode)
Replace iotk with FoX for reaiding XML UPF files. Included reading routine for new UPF format based on XML schema. Old UPF files may be not fully compliant with XML syntax, in case of parse errors an emended temporary copy is made in outdir and deleted after parsing is done git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13994 c92efa57-630b-4861-b058-cf58834340f0
2017-11-14 20:09:56 +08:00
nw = 0
nb = 0
DO
the new FoX based upf v2 reader was not working for files with gipaw data, some cleanup git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@14022 c92efa57-630b-4861-b058-cf58834340f0
2017-11-30 01:50:28 +08:00
IF (.NOT. ASSOCIATED(locNode2)) EXIT
locNode => locNode2
locNode2 => getNextSibling(locNode)
IF ( getNodeType(locNode) .NE. ELEMENT_NODE ) CYCLE
select_tag: IF ( INDEX(getTagName(locNode),'PP_RELWFC') .GT. 0) THEN
Replace iotk with FoX for reaiding XML UPF files. Included reading routine for new UPF format based on XML schema. Old UPF files may be not fully compliant with XML syntax, in case of parse errors an emended temporary copy is made in outdir and deleted after parsing is done git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13994 c92efa57-630b-4861-b058-cf58834340f0
2017-11-14 20:09:56 +08:00
nw = nw + 1
IF (nw .LE. upf%nwfc ) THEN
the new FoX based upf v2 reader was not working for files with gipaw data, some cleanup git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@14022 c92efa57-630b-4861-b058-cf58834340f0
2017-11-30 01:50:28 +08:00
CALL extractDataAttribute (locNode, 'nn', upf%nn(nw))
CALL extractDataAttribute (locNode, 'jchi', upf%jchi(nw))
Replace iotk with FoX for reaiding XML UPF files. Included reading routine for new UPF format based on XML schema. Old UPF files may be not fully compliant with XML syntax, in case of parse errors an emended temporary copy is made in outdir and deleted after parsing is done git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13994 c92efa57-630b-4861-b058-cf58834340f0
2017-11-14 20:09:56 +08:00
!extraxtDataAttribute(attr, 'els', upf%els(nw)) ! already read
!extraxtDataAttribute(attr, 'lchi', upf%lchi(nw)) ! already read
!extraxtDataAttribute(attr, 'oc', upf%oc(nw)) ! already read
END IF
the new FoX based upf v2 reader was not working for files with gipaw data, some cleanup git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@14022 c92efa57-630b-4861-b058-cf58834340f0
2017-11-30 01:50:28 +08:00
ELSE IF (INDEX(getTagName(locNode),'PP_RELBETA') .GT. 0) THEN
Replace iotk with FoX for reaiding XML UPF files. Included reading routine for new UPF format based on XML schema. Old UPF files may be not fully compliant with XML syntax, in case of parse errors an emended temporary copy is made in outdir and deleted after parsing is done git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13994 c92efa57-630b-4861-b058-cf58834340f0
2017-11-14 20:09:56 +08:00
nb = nb + 1
IF (nb .LE. upf%nbeta ) THEN
the new FoX based upf v2 reader was not working for files with gipaw data, some cleanup git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@14022 c92efa57-630b-4861-b058-cf58834340f0
2017-11-30 01:50:28 +08:00
CALL extractDataAttribute(locNode, 'lll', upf%lll(nb))
CALL extractDataAttribute(locNode, 'jjj', upf%jjj(nb))
Replace iotk with FoX for reaiding XML UPF files. Included reading routine for new UPF format based on XML schema. Old UPF files may be not fully compliant with XML syntax, in case of parse errors an emended temporary copy is made in outdir and deleted after parsing is done git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13994 c92efa57-630b-4861-b058-cf58834340f0
2017-11-14 20:09:56 +08:00
END IF
END IF select_tag
This is a quite complex check-in, but actually not very much is done. Changelog follows. LP UPF file format updated completely, UPFv2 introduced: * ld1.x can still produce old format, with the switch upf_v1_format=.true. in inputp this is disabled by default, but we can discuss if it should be the opposite. * pw.x cp.x and all utilities should notice no difference * some utilities in upftools still need to be updated, anyway conversion UPFv1 to UPFv2 is very easy, so this should be no big issue * starting from now to produce an UPF file you need to fill the pseudo_upf derivedd type and feed it to write_upf woutine in upf_module (Modules/upf.f90) * extensive use of iotk I have tried to make the new format as self contained as possible, e.g. there should be minimal need for post-processing after the data is read, no more reconstruction of known quantities, and no more odd syntax to save negligible quantity of space. Also the human readable section is a bit richer, all the rest is more machine readable. I hope this will not cause any throuble, and tried really hard to, all examples and all tests works as fine as before and gives (what really looks like) the same results. Other changes that I needed to make: * radial grids are now allocatable, they management is a bit less of a hack too * paw and uspp augmentation are stored in the same place * paw print total all-electron energy if all atoms are paw, not very useful, but nice * most of the pseudopotential-writing reading files have been renamed to some more logical name, I spare you the list. E.g. read_oldpseudo -> read_pseudo_rrkj3 * paw_t derived type was only used in atomic, so I have put it there (as the pseudo_type module take ages to recompile it was awkward to leave it there). PAW tests inserted in test/ there are 6 of them, as a consequence I have also put 5 paw pseudopotentials in the pseudo/ directory. I will update the PAW scf examples soon, by deleting them (as running a pw with a PAW pseudopotential requires no option at all). PAW generation examples should be updated. A lot of small bugfixes here & there mostly uninitialized variables or unallocated pointers used as subrotuine arguments. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4769 c92efa57-630b-4861-b058-cf58834340f0
2008-04-03 23:50:43 +08:00
ENDDO
!
RETURN
Internal routines read_something renamed read_upf_something to avoid confusion git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8634 c92efa57-630b-4861-b058-cf58834340f0
2012-02-14 04:29:47 +08:00
END SUBROUTINE read_upf_spin_orb
This is a quite complex check-in, but actually not very much is done. Changelog follows. LP UPF file format updated completely, UPFv2 introduced: * ld1.x can still produce old format, with the switch upf_v1_format=.true. in inputp this is disabled by default, but we can discuss if it should be the opposite. * pw.x cp.x and all utilities should notice no difference * some utilities in upftools still need to be updated, anyway conversion UPFv1 to UPFv2 is very easy, so this should be no big issue * starting from now to produce an UPF file you need to fill the pseudo_upf derivedd type and feed it to write_upf woutine in upf_module (Modules/upf.f90) * extensive use of iotk I have tried to make the new format as self contained as possible, e.g. there should be minimal need for post-processing after the data is read, no more reconstruction of known quantities, and no more odd syntax to save negligible quantity of space. Also the human readable section is a bit richer, all the rest is more machine readable. I hope this will not cause any throuble, and tried really hard to, all examples and all tests works as fine as before and gives (what really looks like) the same results. Other changes that I needed to make: * radial grids are now allocatable, they management is a bit less of a hack too * paw and uspp augmentation are stored in the same place * paw print total all-electron energy if all atoms are paw, not very useful, but nice * most of the pseudopotential-writing reading files have been renamed to some more logical name, I spare you the list. E.g. read_oldpseudo -> read_pseudo_rrkj3 * paw_t derived type was only used in atomic, so I have put it there (as the pseudo_type module take ages to recompile it was awkward to leave it there). PAW tests inserted in test/ there are 6 of them, as a consequence I have also put 5 paw pseudopotentials in the pseudo/ directory. I will update the PAW scf examples soon, by deleting them (as running a pw with a PAW pseudopotential requires no option at all). PAW generation examples should be updated. A lot of small bugfixes here & there mostly uninitialized variables or unallocated pointers used as subrotuine arguments. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4769 c92efa57-630b-4861-b058-cf58834340f0
2008-04-03 23:50:43 +08:00
!
Internal routines read_something renamed read_upf_something to avoid confusion git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8634 c92efa57-630b-4861-b058-cf58834340f0
2012-02-14 04:29:47 +08:00
SUBROUTINE read_upf_paw(u, upf)
This is a quite complex check-in, but actually not very much is done. Changelog follows. LP UPF file format updated completely, UPFv2 introduced: * ld1.x can still produce old format, with the switch upf_v1_format=.true. in inputp this is disabled by default, but we can discuss if it should be the opposite. * pw.x cp.x and all utilities should notice no difference * some utilities in upftools still need to be updated, anyway conversion UPFv1 to UPFv2 is very easy, so this should be no big issue * starting from now to produce an UPF file you need to fill the pseudo_upf derivedd type and feed it to write_upf woutine in upf_module (Modules/upf.f90) * extensive use of iotk I have tried to make the new format as self contained as possible, e.g. there should be minimal need for post-processing after the data is read, no more reconstruction of known quantities, and no more odd syntax to save negligible quantity of space. Also the human readable section is a bit richer, all the rest is more machine readable. I hope this will not cause any throuble, and tried really hard to, all examples and all tests works as fine as before and gives (what really looks like) the same results. Other changes that I needed to make: * radial grids are now allocatable, they management is a bit less of a hack too * paw and uspp augmentation are stored in the same place * paw print total all-electron energy if all atoms are paw, not very useful, but nice * most of the pseudopotential-writing reading files have been renamed to some more logical name, I spare you the list. E.g. read_oldpseudo -> read_pseudo_rrkj3 * paw_t derived type was only used in atomic, so I have put it there (as the pseudo_type module take ages to recompile it was awkward to leave it there). PAW tests inserted in test/ there are 6 of them, as a consequence I have also put 5 paw pseudopotentials in the pseudo/ directory. I will update the PAW scf examples soon, by deleting them (as running a pw with a PAW pseudopotential requires no option at all). PAW generation examples should be updated. A lot of small bugfixes here & there mostly uninitialized variables or unallocated pointers used as subrotuine arguments. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4769 c92efa57-630b-4861-b058-cf58834340f0
2008-04-03 23:50:43 +08:00
IMPLICIT NONE
Replace iotk with FoX for reaiding XML UPF files. Included reading routine for new UPF format based on XML schema. Old UPF files may be not fully compliant with XML syntax, in case of parse errors an emended temporary copy is made in outdir and deleted after parsing is done git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13994 c92efa57-630b-4861-b058-cf58834340f0
2017-11-14 20:09:56 +08:00
TYPE(Node), POINTER, INTENT(IN) :: u !
TYPE(pseudo_upf),INTENT(INOUT) :: upf ! the pseudo data
This is a quite complex check-in, but actually not very much is done. Changelog follows. LP UPF file format updated completely, UPFv2 introduced: * ld1.x can still produce old format, with the switch upf_v1_format=.true. in inputp this is disabled by default, but we can discuss if it should be the opposite. * pw.x cp.x and all utilities should notice no difference * some utilities in upftools still need to be updated, anyway conversion UPFv1 to UPFv2 is very easy, so this should be no big issue * starting from now to produce an UPF file you need to fill the pseudo_upf derivedd type and feed it to write_upf woutine in upf_module (Modules/upf.f90) * extensive use of iotk I have tried to make the new format as self contained as possible, e.g. there should be minimal need for post-processing after the data is read, no more reconstruction of known quantities, and no more odd syntax to save negligible quantity of space. Also the human readable section is a bit richer, all the rest is more machine readable. I hope this will not cause any throuble, and tried really hard to, all examples and all tests works as fine as before and gives (what really looks like) the same results. Other changes that I needed to make: * radial grids are now allocatable, they management is a bit less of a hack too * paw and uspp augmentation are stored in the same place * paw print total all-electron energy if all atoms are paw, not very useful, but nice * most of the pseudopotential-writing reading files have been renamed to some more logical name, I spare you the list. E.g. read_oldpseudo -> read_pseudo_rrkj3 * paw_t derived type was only used in atomic, so I have put it there (as the pseudo_type module take ages to recompile it was awkward to leave it there). PAW tests inserted in test/ there are 6 of them, as a consequence I have also put 5 paw pseudopotentials in the pseudo/ directory. I will update the PAW scf examples soon, by deleting them (as running a pw with a PAW pseudopotential requires no option at all). PAW generation examples should be updated. A lot of small bugfixes here & there mostly uninitialized variables or unallocated pointers used as subrotuine arguments. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4769 c92efa57-630b-4861-b058-cf58834340f0
2008-04-03 23:50:43 +08:00
INTEGER :: ierr ! /= 0 if something went wrong
!
the new FoX based upf v2 reader was not working for files with gipaw data, some cleanup git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@14022 c92efa57-630b-4861-b058-cf58834340f0
2017-11-30 01:50:28 +08:00
TYPE(Node), POINTER :: pawNode, locNode
This is a quite complex check-in, but actually not very much is done. Changelog follows. LP UPF file format updated completely, UPFv2 introduced: * ld1.x can still produce old format, with the switch upf_v1_format=.true. in inputp this is disabled by default, but we can discuss if it should be the opposite. * pw.x cp.x and all utilities should notice no difference * some utilities in upftools still need to be updated, anyway conversion UPFv1 to UPFv2 is very easy, so this should be no big issue * starting from now to produce an UPF file you need to fill the pseudo_upf derivedd type and feed it to write_upf woutine in upf_module (Modules/upf.f90) * extensive use of iotk I have tried to make the new format as self contained as possible, e.g. there should be minimal need for post-processing after the data is read, no more reconstruction of known quantities, and no more odd syntax to save negligible quantity of space. Also the human readable section is a bit richer, all the rest is more machine readable. I hope this will not cause any throuble, and tried really hard to, all examples and all tests works as fine as before and gives (what really looks like) the same results. Other changes that I needed to make: * radial grids are now allocatable, they management is a bit less of a hack too * paw and uspp augmentation are stored in the same place * paw print total all-electron energy if all atoms are paw, not very useful, but nice * most of the pseudopotential-writing reading files have been renamed to some more logical name, I spare you the list. E.g. read_oldpseudo -> read_pseudo_rrkj3 * paw_t derived type was only used in atomic, so I have put it there (as the pseudo_type module take ages to recompile it was awkward to leave it there). PAW tests inserted in test/ there are 6 of them, as a consequence I have also put 5 paw pseudopotentials in the pseudo/ directory. I will update the PAW scf examples soon, by deleting them (as running a pw with a PAW pseudopotential requires no option at all). PAW generation examples should be updated. A lot of small bugfixes here & there mostly uninitialized variables or unallocated pointers used as subrotuine arguments. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4769 c92efa57-630b-4861-b058-cf58834340f0
2008-04-03 23:50:43 +08:00
INTEGER :: nb,nb1
IF (.not. upf%tpawp ) RETURN
Replace iotk with FoX for reaiding XML UPF files. Included reading routine for new UPF format based on XML schema. Old UPF files may be not fully compliant with XML syntax, in case of parse errors an emended temporary copy is made in outdir and deleted after parsing is done git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13994 c92efa57-630b-4861-b058-cf58834340f0
2017-11-14 20:09:56 +08:00
pawNode => item(getElementsByTagname(u, 'PP_PAW'), 0)
CALL extractDataAttribute(pawNode, 'paw_data_format', upf%paw_data_format)
Bugfixes, removed unnecessary pseudo-upf_meta_info type, paw tests and datasets updated git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4771 c92efa57-630b-4861-b058-cf58834340f0
2008-04-04 17:12:30 +08:00
IF(upf%paw_data_format /= 2) &
Internal routines read_something renamed read_upf_something to avoid confusion git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8634 c92efa57-630b-4861-b058-cf58834340f0
2012-02-14 04:29:47 +08:00
CALL errore('read_upf_v2::paw',&
This is a quite complex check-in, but actually not very much is done. Changelog follows. LP UPF file format updated completely, UPFv2 introduced: * ld1.x can still produce old format, with the switch upf_v1_format=.true. in inputp this is disabled by default, but we can discuss if it should be the opposite. * pw.x cp.x and all utilities should notice no difference * some utilities in upftools still need to be updated, anyway conversion UPFv1 to UPFv2 is very easy, so this should be no big issue * starting from now to produce an UPF file you need to fill the pseudo_upf derivedd type and feed it to write_upf woutine in upf_module (Modules/upf.f90) * extensive use of iotk I have tried to make the new format as self contained as possible, e.g. there should be minimal need for post-processing after the data is read, no more reconstruction of known quantities, and no more odd syntax to save negligible quantity of space. Also the human readable section is a bit richer, all the rest is more machine readable. I hope this will not cause any throuble, and tried really hard to, all examples and all tests works as fine as before and gives (what really looks like) the same results. Other changes that I needed to make: * radial grids are now allocatable, they management is a bit less of a hack too * paw and uspp augmentation are stored in the same place * paw print total all-electron energy if all atoms are paw, not very useful, but nice * most of the pseudopotential-writing reading files have been renamed to some more logical name, I spare you the list. E.g. read_oldpseudo -> read_pseudo_rrkj3 * paw_t derived type was only used in atomic, so I have put it there (as the pseudo_type module take ages to recompile it was awkward to leave it there). PAW tests inserted in test/ there are 6 of them, as a consequence I have also put 5 paw pseudopotentials in the pseudo/ directory. I will update the PAW scf examples soon, by deleting them (as running a pw with a PAW pseudopotential requires no option at all). PAW generation examples should be updated. A lot of small bugfixes here & there mostly uninitialized variables or unallocated pointers used as subrotuine arguments. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4769 c92efa57-630b-4861-b058-cf58834340f0
2008-04-03 23:50:43 +08:00
'Unknown format of PAW data.',1)
Replace iotk with FoX for reaiding XML UPF files. Included reading routine for new UPF format based on XML schema. Old UPF files may be not fully compliant with XML syntax, in case of parse errors an emended temporary copy is made in outdir and deleted after parsing is done git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13994 c92efa57-630b-4861-b058-cf58834340f0
2017-11-14 20:09:56 +08:00
IF (hasAttribute(pawNode, 'core_energy')) THEN
CALL extractDataAttribute(pawNode, 'core_energy', upf%paw%core_energy)
ELSE
upf%paw%core_energy = 0._dp
END IF
This is a quite complex check-in, but actually not very much is done. Changelog follows. LP UPF file format updated completely, UPFv2 introduced: * ld1.x can still produce old format, with the switch upf_v1_format=.true. in inputp this is disabled by default, but we can discuss if it should be the opposite. * pw.x cp.x and all utilities should notice no difference * some utilities in upftools still need to be updated, anyway conversion UPFv1 to UPFv2 is very easy, so this should be no big issue * starting from now to produce an UPF file you need to fill the pseudo_upf derivedd type and feed it to write_upf woutine in upf_module (Modules/upf.f90) * extensive use of iotk I have tried to make the new format as self contained as possible, e.g. there should be minimal need for post-processing after the data is read, no more reconstruction of known quantities, and no more odd syntax to save negligible quantity of space. Also the human readable section is a bit richer, all the rest is more machine readable. I hope this will not cause any throuble, and tried really hard to, all examples and all tests works as fine as before and gives (what really looks like) the same results. Other changes that I needed to make: * radial grids are now allocatable, they management is a bit less of a hack too * paw and uspp augmentation are stored in the same place * paw print total all-electron energy if all atoms are paw, not very useful, but nice * most of the pseudopotential-writing reading files have been renamed to some more logical name, I spare you the list. E.g. read_oldpseudo -> read_pseudo_rrkj3 * paw_t derived type was only used in atomic, so I have put it there (as the pseudo_type module take ages to recompile it was awkward to leave it there). PAW tests inserted in test/ there are 6 of them, as a consequence I have also put 5 paw pseudopotentials in the pseudo/ directory. I will update the PAW scf examples soon, by deleting them (as running a pw with a PAW pseudopotential requires no option at all). PAW generation examples should be updated. A lot of small bugfixes here & there mostly uninitialized variables or unallocated pointers used as subrotuine arguments. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4769 c92efa57-630b-4861-b058-cf58834340f0
2008-04-03 23:50:43 +08:00
!
! Full occupation (not only > 0 ones)
ALLOCATE( upf%paw%oc(upf%nbeta) )
the new FoX based upf v2 reader was not working for files with gipaw data, some cleanup git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@14022 c92efa57-630b-4861-b058-cf58834340f0
2017-11-30 01:50:28 +08:00
locNode => item(getElementsByTagname(pawNode, 'PP_OCCUPATIONS'), 0)
CALL extractDataContent(locNode, upf%paw%oc)
Replace iotk with FoX for reaiding XML UPF files. Included reading routine for new UPF format based on XML schema. Old UPF files may be not fully compliant with XML syntax, in case of parse errors an emended temporary copy is made in outdir and deleted after parsing is done git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13994 c92efa57-630b-4861-b058-cf58834340f0
2017-11-14 20:09:56 +08:00
This is a quite complex check-in, but actually not very much is done. Changelog follows. LP UPF file format updated completely, UPFv2 introduced: * ld1.x can still produce old format, with the switch upf_v1_format=.true. in inputp this is disabled by default, but we can discuss if it should be the opposite. * pw.x cp.x and all utilities should notice no difference * some utilities in upftools still need to be updated, anyway conversion UPFv1 to UPFv2 is very easy, so this should be no big issue * starting from now to produce an UPF file you need to fill the pseudo_upf derivedd type and feed it to write_upf woutine in upf_module (Modules/upf.f90) * extensive use of iotk I have tried to make the new format as self contained as possible, e.g. there should be minimal need for post-processing after the data is read, no more reconstruction of known quantities, and no more odd syntax to save negligible quantity of space. Also the human readable section is a bit richer, all the rest is more machine readable. I hope this will not cause any throuble, and tried really hard to, all examples and all tests works as fine as before and gives (what really looks like) the same results. Other changes that I needed to make: * radial grids are now allocatable, they management is a bit less of a hack too * paw and uspp augmentation are stored in the same place * paw print total all-electron energy if all atoms are paw, not very useful, but nice * most of the pseudopotential-writing reading files have been renamed to some more logical name, I spare you the list. E.g. read_oldpseudo -> read_pseudo_rrkj3 * paw_t derived type was only used in atomic, so I have put it there (as the pseudo_type module take ages to recompile it was awkward to leave it there). PAW tests inserted in test/ there are 6 of them, as a consequence I have also put 5 paw pseudopotentials in the pseudo/ directory. I will update the PAW scf examples soon, by deleting them (as running a pw with a PAW pseudopotential requires no option at all). PAW generation examples should be updated. A lot of small bugfixes here & there mostly uninitialized variables or unallocated pointers used as subrotuine arguments. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4769 c92efa57-630b-4861-b058-cf58834340f0
2008-04-03 23:50:43 +08:00
!
! All-electron core charge
ALLOCATE( upf%paw%ae_rho_atc(upf%mesh) )
the new FoX based upf v2 reader was not working for files with gipaw data, some cleanup git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@14022 c92efa57-630b-4861-b058-cf58834340f0
2017-11-30 01:50:28 +08:00
locNode => item(getElementsByTagname(pawNode, 'PP_AE_NLCC'), 0)
CALL extractDataContent(locNode, upf%paw%ae_rho_atc)
Replace iotk with FoX for reaiding XML UPF files. Included reading routine for new UPF format based on XML schema. Old UPF files may be not fully compliant with XML syntax, in case of parse errors an emended temporary copy is made in outdir and deleted after parsing is done git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13994 c92efa57-630b-4861-b058-cf58834340f0
2017-11-14 20:09:56 +08:00
This is a quite complex check-in, but actually not very much is done. Changelog follows. LP UPF file format updated completely, UPFv2 introduced: * ld1.x can still produce old format, with the switch upf_v1_format=.true. in inputp this is disabled by default, but we can discuss if it should be the opposite. * pw.x cp.x and all utilities should notice no difference * some utilities in upftools still need to be updated, anyway conversion UPFv1 to UPFv2 is very easy, so this should be no big issue * starting from now to produce an UPF file you need to fill the pseudo_upf derivedd type and feed it to write_upf woutine in upf_module (Modules/upf.f90) * extensive use of iotk I have tried to make the new format as self contained as possible, e.g. there should be minimal need for post-processing after the data is read, no more reconstruction of known quantities, and no more odd syntax to save negligible quantity of space. Also the human readable section is a bit richer, all the rest is more machine readable. I hope this will not cause any throuble, and tried really hard to, all examples and all tests works as fine as before and gives (what really looks like) the same results. Other changes that I needed to make: * radial grids are now allocatable, they management is a bit less of a hack too * paw and uspp augmentation are stored in the same place * paw print total all-electron energy if all atoms are paw, not very useful, but nice * most of the pseudopotential-writing reading files have been renamed to some more logical name, I spare you the list. E.g. read_oldpseudo -> read_pseudo_rrkj3 * paw_t derived type was only used in atomic, so I have put it there (as the pseudo_type module take ages to recompile it was awkward to leave it there). PAW tests inserted in test/ there are 6 of them, as a consequence I have also put 5 paw pseudopotentials in the pseudo/ directory. I will update the PAW scf examples soon, by deleting them (as running a pw with a PAW pseudopotential requires no option at all). PAW generation examples should be updated. A lot of small bugfixes here & there mostly uninitialized variables or unallocated pointers used as subrotuine arguments. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4769 c92efa57-630b-4861-b058-cf58834340f0
2008-04-03 23:50:43 +08:00
!
! All-electron local potential
ALLOCATE( upf%paw%ae_vloc(upf%mesh) )
the new FoX based upf v2 reader was not working for files with gipaw data, some cleanup git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@14022 c92efa57-630b-4861-b058-cf58834340f0
2017-11-30 01:50:28 +08:00
locNode => item(getElementsByTagname( pawNode, 'PP_AE_VLOC'), 0)
CALL extractDataContent(locNode, upf%paw%ae_vloc)
Replace iotk with FoX for reaiding XML UPF files. Included reading routine for new UPF format based on XML schema. Old UPF files may be not fully compliant with XML syntax, in case of parse errors an emended temporary copy is made in outdir and deleted after parsing is done git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13994 c92efa57-630b-4861-b058-cf58834340f0
2017-11-14 20:09:56 +08:00
This is a quite complex check-in, but actually not very much is done. Changelog follows. LP UPF file format updated completely, UPFv2 introduced: * ld1.x can still produce old format, with the switch upf_v1_format=.true. in inputp this is disabled by default, but we can discuss if it should be the opposite. * pw.x cp.x and all utilities should notice no difference * some utilities in upftools still need to be updated, anyway conversion UPFv1 to UPFv2 is very easy, so this should be no big issue * starting from now to produce an UPF file you need to fill the pseudo_upf derivedd type and feed it to write_upf woutine in upf_module (Modules/upf.f90) * extensive use of iotk I have tried to make the new format as self contained as possible, e.g. there should be minimal need for post-processing after the data is read, no more reconstruction of known quantities, and no more odd syntax to save negligible quantity of space. Also the human readable section is a bit richer, all the rest is more machine readable. I hope this will not cause any throuble, and tried really hard to, all examples and all tests works as fine as before and gives (what really looks like) the same results. Other changes that I needed to make: * radial grids are now allocatable, they management is a bit less of a hack too * paw and uspp augmentation are stored in the same place * paw print total all-electron energy if all atoms are paw, not very useful, but nice * most of the pseudopotential-writing reading files have been renamed to some more logical name, I spare you the list. E.g. read_oldpseudo -> read_pseudo_rrkj3 * paw_t derived type was only used in atomic, so I have put it there (as the pseudo_type module take ages to recompile it was awkward to leave it there). PAW tests inserted in test/ there are 6 of them, as a consequence I have also put 5 paw pseudopotentials in the pseudo/ directory. I will update the PAW scf examples soon, by deleting them (as running a pw with a PAW pseudopotential requires no option at all). PAW generation examples should be updated. A lot of small bugfixes here & there mostly uninitialized variables or unallocated pointers used as subrotuine arguments. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4769 c92efa57-630b-4861-b058-cf58834340f0
2008-04-03 23:50:43 +08:00
!
ALLOCATE(upf%paw%pfunc(upf%mesh, upf%nbeta,upf%nbeta) )
upf%paw%pfunc(:,:,:) = 0._dp
Improved generation of FR PAW dataset. Modification to the UPF format: the small components of the all-electron partial waves exported and imported in the FR case. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6487 c92efa57-630b-4861-b058-cf58834340f0
2010-03-13 18:45:42 +08:00
IF (upf%has_so) THEN
ALLOCATE(upf%paw%pfunc_rel(upf%mesh, upf%nbeta,upf%nbeta) )
upf%paw%pfunc_rel(:,:,:) = 0._dp
ENDIF
This is a quite complex check-in, but actually not very much is done. Changelog follows. LP UPF file format updated completely, UPFv2 introduced: * ld1.x can still produce old format, with the switch upf_v1_format=.true. in inputp this is disabled by default, but we can discuss if it should be the opposite. * pw.x cp.x and all utilities should notice no difference * some utilities in upftools still need to be updated, anyway conversion UPFv1 to UPFv2 is very easy, so this should be no big issue * starting from now to produce an UPF file you need to fill the pseudo_upf derivedd type and feed it to write_upf woutine in upf_module (Modules/upf.f90) * extensive use of iotk I have tried to make the new format as self contained as possible, e.g. there should be minimal need for post-processing after the data is read, no more reconstruction of known quantities, and no more odd syntax to save negligible quantity of space. Also the human readable section is a bit richer, all the rest is more machine readable. I hope this will not cause any throuble, and tried really hard to, all examples and all tests works as fine as before and gives (what really looks like) the same results. Other changes that I needed to make: * radial grids are now allocatable, they management is a bit less of a hack too * paw and uspp augmentation are stored in the same place * paw print total all-electron energy if all atoms are paw, not very useful, but nice * most of the pseudopotential-writing reading files have been renamed to some more logical name, I spare you the list. E.g. read_oldpseudo -> read_pseudo_rrkj3 * paw_t derived type was only used in atomic, so I have put it there (as the pseudo_type module take ages to recompile it was awkward to leave it there). PAW tests inserted in test/ there are 6 of them, as a consequence I have also put 5 paw pseudopotentials in the pseudo/ directory. I will update the PAW scf examples soon, by deleting them (as running a pw with a PAW pseudopotential requires no option at all). PAW generation examples should be updated. A lot of small bugfixes here & there mostly uninitialized variables or unallocated pointers used as subrotuine arguments. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4769 c92efa57-630b-4861-b058-cf58834340f0
2008-04-03 23:50:43 +08:00
DO nb=1,upf%nbeta
DO nb1=1,nb
upf%paw%pfunc (1:upf%mesh, nb, nb1) = &
upf%aewfc(1:upf%mesh, nb) * upf%aewfc(1:upf%mesh, nb1)
Improved generation of FR PAW dataset. Modification to the UPF format: the small components of the all-electron partial waves exported and imported in the FR case. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6487 c92efa57-630b-4861-b058-cf58834340f0
2010-03-13 18:45:42 +08:00
IF (upf%has_so) THEN
upf%paw%pfunc_rel (1:upf%paw%iraug, nb, nb1) = &
upf%paw%aewfc_rel(1:upf%paw%iraug, nb) * &
upf%paw%aewfc_rel(1:upf%paw%iraug, nb1)
!
! The small component is added to pfunc. pfunc_rel is useful only
! to add a small magnetic contribution
!
upf%paw%pfunc (1:upf%paw%iraug, nb, nb1) = &
upf%paw%pfunc (1:upf%paw%iraug, nb, nb1) + &
upf%paw%pfunc_rel (1:upf%paw%iraug, nb, nb1)
ENDIF
This is a quite complex check-in, but actually not very much is done. Changelog follows. LP UPF file format updated completely, UPFv2 introduced: * ld1.x can still produce old format, with the switch upf_v1_format=.true. in inputp this is disabled by default, but we can discuss if it should be the opposite. * pw.x cp.x and all utilities should notice no difference * some utilities in upftools still need to be updated, anyway conversion UPFv1 to UPFv2 is very easy, so this should be no big issue * starting from now to produce an UPF file you need to fill the pseudo_upf derivedd type and feed it to write_upf woutine in upf_module (Modules/upf.f90) * extensive use of iotk I have tried to make the new format as self contained as possible, e.g. there should be minimal need for post-processing after the data is read, no more reconstruction of known quantities, and no more odd syntax to save negligible quantity of space. Also the human readable section is a bit richer, all the rest is more machine readable. I hope this will not cause any throuble, and tried really hard to, all examples and all tests works as fine as before and gives (what really looks like) the same results. Other changes that I needed to make: * radial grids are now allocatable, they management is a bit less of a hack too * paw and uspp augmentation are stored in the same place * paw print total all-electron energy if all atoms are paw, not very useful, but nice * most of the pseudopotential-writing reading files have been renamed to some more logical name, I spare you the list. E.g. read_oldpseudo -> read_pseudo_rrkj3 * paw_t derived type was only used in atomic, so I have put it there (as the pseudo_type module take ages to recompile it was awkward to leave it there). PAW tests inserted in test/ there are 6 of them, as a consequence I have also put 5 paw pseudopotentials in the pseudo/ directory. I will update the PAW scf examples soon, by deleting them (as running a pw with a PAW pseudopotential requires no option at all). PAW generation examples should be updated. A lot of small bugfixes here & there mostly uninitialized variables or unallocated pointers used as subrotuine arguments. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4769 c92efa57-630b-4861-b058-cf58834340f0
2008-04-03 23:50:43 +08:00
upf%paw%pfunc(upf%paw%iraug+1:,nb,nb1) = 0._dp
!
upf%paw%pfunc (1:upf%mesh, nb1, nb) = upf%paw%pfunc (1:upf%mesh, nb, nb1)
Improved generation of FR PAW dataset. Modification to the UPF format: the small components of the all-electron partial waves exported and imported in the FR case. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6487 c92efa57-630b-4861-b058-cf58834340f0
2010-03-13 18:45:42 +08:00
IF (upf%has_so) upf%paw%pfunc_rel (1:upf%mesh, nb1, nb) = &
upf%paw%pfunc_rel (1:upf%mesh, nb, nb1)
This is a quite complex check-in, but actually not very much is done. Changelog follows. LP UPF file format updated completely, UPFv2 introduced: * ld1.x can still produce old format, with the switch upf_v1_format=.true. in inputp this is disabled by default, but we can discuss if it should be the opposite. * pw.x cp.x and all utilities should notice no difference * some utilities in upftools still need to be updated, anyway conversion UPFv1 to UPFv2 is very easy, so this should be no big issue * starting from now to produce an UPF file you need to fill the pseudo_upf derivedd type and feed it to write_upf woutine in upf_module (Modules/upf.f90) * extensive use of iotk I have tried to make the new format as self contained as possible, e.g. there should be minimal need for post-processing after the data is read, no more reconstruction of known quantities, and no more odd syntax to save negligible quantity of space. Also the human readable section is a bit richer, all the rest is more machine readable. I hope this will not cause any throuble, and tried really hard to, all examples and all tests works as fine as before and gives (what really looks like) the same results. Other changes that I needed to make: * radial grids are now allocatable, they management is a bit less of a hack too * paw and uspp augmentation are stored in the same place * paw print total all-electron energy if all atoms are paw, not very useful, but nice * most of the pseudopotential-writing reading files have been renamed to some more logical name, I spare you the list. E.g. read_oldpseudo -> read_pseudo_rrkj3 * paw_t derived type was only used in atomic, so I have put it there (as the pseudo_type module take ages to recompile it was awkward to leave it there). PAW tests inserted in test/ there are 6 of them, as a consequence I have also put 5 paw pseudopotentials in the pseudo/ directory. I will update the PAW scf examples soon, by deleting them (as running a pw with a PAW pseudopotential requires no option at all). PAW generation examples should be updated. A lot of small bugfixes here & there mostly uninitialized variables or unallocated pointers used as subrotuine arguments. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4769 c92efa57-630b-4861-b058-cf58834340f0
2008-04-03 23:50:43 +08:00
ENDDO
ENDDO
!
! Pseudo wavefunctions (not only the ones for oc > 0)
On popular request: added the possibility to save all-electron and pseudo wavefunctions in the UPF (only v2) file. Pseudopotential and documentation changed accordingly. LP git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4811 c92efa57-630b-4861-b058-cf58834340f0
2008-04-16 18:12:11 +08:00
! All-electron wavefunctions
This is a quite complex check-in, but actually not very much is done. Changelog follows. LP UPF file format updated completely, UPFv2 introduced: * ld1.x can still produce old format, with the switch upf_v1_format=.true. in inputp this is disabled by default, but we can discuss if it should be the opposite. * pw.x cp.x and all utilities should notice no difference * some utilities in upftools still need to be updated, anyway conversion UPFv1 to UPFv2 is very easy, so this should be no big issue * starting from now to produce an UPF file you need to fill the pseudo_upf derivedd type and feed it to write_upf woutine in upf_module (Modules/upf.f90) * extensive use of iotk I have tried to make the new format as self contained as possible, e.g. there should be minimal need for post-processing after the data is read, no more reconstruction of known quantities, and no more odd syntax to save negligible quantity of space. Also the human readable section is a bit richer, all the rest is more machine readable. I hope this will not cause any throuble, and tried really hard to, all examples and all tests works as fine as before and gives (what really looks like) the same results. Other changes that I needed to make: * radial grids are now allocatable, they management is a bit less of a hack too * paw and uspp augmentation are stored in the same place * paw print total all-electron energy if all atoms are paw, not very useful, but nice * most of the pseudopotential-writing reading files have been renamed to some more logical name, I spare you the list. E.g. read_oldpseudo -> read_pseudo_rrkj3 * paw_t derived type was only used in atomic, so I have put it there (as the pseudo_type module take ages to recompile it was awkward to leave it there). PAW tests inserted in test/ there are 6 of them, as a consequence I have also put 5 paw pseudopotentials in the pseudo/ directory. I will update the PAW scf examples soon, by deleting them (as running a pw with a PAW pseudopotential requires no option at all). PAW generation examples should be updated. A lot of small bugfixes here & there mostly uninitialized variables or unallocated pointers used as subrotuine arguments. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4769 c92efa57-630b-4861-b058-cf58834340f0
2008-04-03 23:50:43 +08:00
ALLOCATE(upf%paw%ptfunc(upf%mesh, upf%nbeta,upf%nbeta) )
upf%paw%ptfunc(:,:,:) = 0._dp
DO nb=1,upf%nbeta
DO nb1=1,upf%nbeta
upf%paw%ptfunc (1:upf%mesh, nb, nb1) = &
upf%pswfc(1:upf%mesh, nb) * upf%pswfc(1:upf%mesh, nb1)
upf%paw%ptfunc(upf%paw%iraug+1:,nb,nb1) = 0._dp
!
upf%paw%ptfunc (1:upf%mesh, nb1, nb) = upf%paw%ptfunc (1:upf%mesh, nb, nb1)
ENDDO
ENDDO
!
RETURN
Internal routines read_something renamed read_upf_something to avoid confusion git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8634 c92efa57-630b-4861-b058-cf58834340f0
2012-02-14 04:29:47 +08:00
END SUBROUTINE read_upf_paw
This is a quite complex check-in, but actually not very much is done. Changelog follows. LP UPF file format updated completely, UPFv2 introduced: * ld1.x can still produce old format, with the switch upf_v1_format=.true. in inputp this is disabled by default, but we can discuss if it should be the opposite. * pw.x cp.x and all utilities should notice no difference * some utilities in upftools still need to be updated, anyway conversion UPFv1 to UPFv2 is very easy, so this should be no big issue * starting from now to produce an UPF file you need to fill the pseudo_upf derivedd type and feed it to write_upf woutine in upf_module (Modules/upf.f90) * extensive use of iotk I have tried to make the new format as self contained as possible, e.g. there should be minimal need for post-processing after the data is read, no more reconstruction of known quantities, and no more odd syntax to save negligible quantity of space. Also the human readable section is a bit richer, all the rest is more machine readable. I hope this will not cause any throuble, and tried really hard to, all examples and all tests works as fine as before and gives (what really looks like) the same results. Other changes that I needed to make: * radial grids are now allocatable, they management is a bit less of a hack too * paw and uspp augmentation are stored in the same place * paw print total all-electron energy if all atoms are paw, not very useful, but nice * most of the pseudopotential-writing reading files have been renamed to some more logical name, I spare you the list. E.g. read_oldpseudo -> read_pseudo_rrkj3 * paw_t derived type was only used in atomic, so I have put it there (as the pseudo_type module take ages to recompile it was awkward to leave it there). PAW tests inserted in test/ there are 6 of them, as a consequence I have also put 5 paw pseudopotentials in the pseudo/ directory. I will update the PAW scf examples soon, by deleting them (as running a pw with a PAW pseudopotential requires no option at all). PAW generation examples should be updated. A lot of small bugfixes here & there mostly uninitialized variables or unallocated pointers used as subrotuine arguments. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4769 c92efa57-630b-4861-b058-cf58834340f0
2008-04-03 23:50:43 +08:00
!
Internal routines read_something renamed read_upf_something to avoid confusion git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8634 c92efa57-630b-4861-b058-cf58834340f0
2012-02-14 04:29:47 +08:00
SUBROUTINE read_upf_gipaw(u, upf)
This is a quite complex check-in, but actually not very much is done. Changelog follows. LP UPF file format updated completely, UPFv2 introduced: * ld1.x can still produce old format, with the switch upf_v1_format=.true. in inputp this is disabled by default, but we can discuss if it should be the opposite. * pw.x cp.x and all utilities should notice no difference * some utilities in upftools still need to be updated, anyway conversion UPFv1 to UPFv2 is very easy, so this should be no big issue * starting from now to produce an UPF file you need to fill the pseudo_upf derivedd type and feed it to write_upf woutine in upf_module (Modules/upf.f90) * extensive use of iotk I have tried to make the new format as self contained as possible, e.g. there should be minimal need for post-processing after the data is read, no more reconstruction of known quantities, and no more odd syntax to save negligible quantity of space. Also the human readable section is a bit richer, all the rest is more machine readable. I hope this will not cause any throuble, and tried really hard to, all examples and all tests works as fine as before and gives (what really looks like) the same results. Other changes that I needed to make: * radial grids are now allocatable, they management is a bit less of a hack too * paw and uspp augmentation are stored in the same place * paw print total all-electron energy if all atoms are paw, not very useful, but nice * most of the pseudopotential-writing reading files have been renamed to some more logical name, I spare you the list. E.g. read_oldpseudo -> read_pseudo_rrkj3 * paw_t derived type was only used in atomic, so I have put it there (as the pseudo_type module take ages to recompile it was awkward to leave it there). PAW tests inserted in test/ there are 6 of them, as a consequence I have also put 5 paw pseudopotentials in the pseudo/ directory. I will update the PAW scf examples soon, by deleting them (as running a pw with a PAW pseudopotential requires no option at all). PAW generation examples should be updated. A lot of small bugfixes here & there mostly uninitialized variables or unallocated pointers used as subrotuine arguments. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4769 c92efa57-630b-4861-b058-cf58834340f0
2008-04-03 23:50:43 +08:00
IMPLICIT NONE
Replace iotk with FoX for reaiding XML UPF files. Included reading routine for new UPF format based on XML schema. Old UPF files may be not fully compliant with XML syntax, in case of parse errors an emended temporary copy is made in outdir and deleted after parsing is done git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13994 c92efa57-630b-4861-b058-cf58834340f0
2017-11-14 20:09:56 +08:00
TYPE(Node), POINTER, INTENT(IN) :: u ! i/o unit
TYPE(pseudo_upf),INTENT(INOUT) :: upf ! the pseudo data
This is a quite complex check-in, but actually not very much is done. Changelog follows. LP UPF file format updated completely, UPFv2 introduced: * ld1.x can still produce old format, with the switch upf_v1_format=.true. in inputp this is disabled by default, but we can discuss if it should be the opposite. * pw.x cp.x and all utilities should notice no difference * some utilities in upftools still need to be updated, anyway conversion UPFv1 to UPFv2 is very easy, so this should be no big issue * starting from now to produce an UPF file you need to fill the pseudo_upf derivedd type and feed it to write_upf woutine in upf_module (Modules/upf.f90) * extensive use of iotk I have tried to make the new format as self contained as possible, e.g. there should be minimal need for post-processing after the data is read, no more reconstruction of known quantities, and no more odd syntax to save negligible quantity of space. Also the human readable section is a bit richer, all the rest is more machine readable. I hope this will not cause any throuble, and tried really hard to, all examples and all tests works as fine as before and gives (what really looks like) the same results. Other changes that I needed to make: * radial grids are now allocatable, they management is a bit less of a hack too * paw and uspp augmentation are stored in the same place * paw print total all-electron energy if all atoms are paw, not very useful, but nice * most of the pseudopotential-writing reading files have been renamed to some more logical name, I spare you the list. E.g. read_oldpseudo -> read_pseudo_rrkj3 * paw_t derived type was only used in atomic, so I have put it there (as the pseudo_type module take ages to recompile it was awkward to leave it there). PAW tests inserted in test/ there are 6 of them, as a consequence I have also put 5 paw pseudopotentials in the pseudo/ directory. I will update the PAW scf examples soon, by deleting them (as running a pw with a PAW pseudopotential requires no option at all). PAW generation examples should be updated. A lot of small bugfixes here & there mostly uninitialized variables or unallocated pointers used as subrotuine arguments. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4769 c92efa57-630b-4861-b058-cf58834340f0
2008-04-03 23:50:43 +08:00
INTEGER :: ierr ! /= 0 if something went wrong
!
INTEGER :: nb
the new FoX based upf v2 reader was not working for files with gipaw data, some cleanup git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@14022 c92efa57-630b-4861-b058-cf58834340f0
2017-11-30 01:50:28 +08:00
TYPE(Node), POINTER :: gpawNode, locNode, locNode2, locNode3, locNode4
TYPE(NodeList), POINTER :: locList
This is a quite complex check-in, but actually not very much is done. Changelog follows. LP UPF file format updated completely, UPFv2 introduced: * ld1.x can still produce old format, with the switch upf_v1_format=.true. in inputp this is disabled by default, but we can discuss if it should be the opposite. * pw.x cp.x and all utilities should notice no difference * some utilities in upftools still need to be updated, anyway conversion UPFv1 to UPFv2 is very easy, so this should be no big issue * starting from now to produce an UPF file you need to fill the pseudo_upf derivedd type and feed it to write_upf woutine in upf_module (Modules/upf.f90) * extensive use of iotk I have tried to make the new format as self contained as possible, e.g. there should be minimal need for post-processing after the data is read, no more reconstruction of known quantities, and no more odd syntax to save negligible quantity of space. Also the human readable section is a bit richer, all the rest is more machine readable. I hope this will not cause any throuble, and tried really hard to, all examples and all tests works as fine as before and gives (what really looks like) the same results. Other changes that I needed to make: * radial grids are now allocatable, they management is a bit less of a hack too * paw and uspp augmentation are stored in the same place * paw print total all-electron energy if all atoms are paw, not very useful, but nice * most of the pseudopotential-writing reading files have been renamed to some more logical name, I spare you the list. E.g. read_oldpseudo -> read_pseudo_rrkj3 * paw_t derived type was only used in atomic, so I have put it there (as the pseudo_type module take ages to recompile it was awkward to leave it there). PAW tests inserted in test/ there are 6 of them, as a consequence I have also put 5 paw pseudopotentials in the pseudo/ directory. I will update the PAW scf examples soon, by deleting them (as running a pw with a PAW pseudopotential requires no option at all). PAW generation examples should be updated. A lot of small bugfixes here & there mostly uninitialized variables or unallocated pointers used as subrotuine arguments. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4769 c92efa57-630b-4861-b058-cf58834340f0
2008-04-03 23:50:43 +08:00
IF (.not. upf%has_gipaw ) RETURN
Replace iotk with FoX for reaiding XML UPF files. Included reading routine for new UPF format based on XML schema. Old UPF files may be not fully compliant with XML syntax, in case of parse errors an emended temporary copy is made in outdir and deleted after parsing is done git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13994 c92efa57-630b-4861-b058-cf58834340f0
2017-11-14 20:09:56 +08:00
!
gpawNode => item(getElementsByTagname(u, 'PP_GIPAW'), 0)
CALL extractDataAttribute(gpawNode, 'gipaw_data_format', upf%gipaw_data_format)
This is a quite complex check-in, but actually not very much is done. Changelog follows. LP UPF file format updated completely, UPFv2 introduced: * ld1.x can still produce old format, with the switch upf_v1_format=.true. in inputp this is disabled by default, but we can discuss if it should be the opposite. * pw.x cp.x and all utilities should notice no difference * some utilities in upftools still need to be updated, anyway conversion UPFv1 to UPFv2 is very easy, so this should be no big issue * starting from now to produce an UPF file you need to fill the pseudo_upf derivedd type and feed it to write_upf woutine in upf_module (Modules/upf.f90) * extensive use of iotk I have tried to make the new format as self contained as possible, e.g. there should be minimal need for post-processing after the data is read, no more reconstruction of known quantities, and no more odd syntax to save negligible quantity of space. Also the human readable section is a bit richer, all the rest is more machine readable. I hope this will not cause any throuble, and tried really hard to, all examples and all tests works as fine as before and gives (what really looks like) the same results. Other changes that I needed to make: * radial grids are now allocatable, they management is a bit less of a hack too * paw and uspp augmentation are stored in the same place * paw print total all-electron energy if all atoms are paw, not very useful, but nice * most of the pseudopotential-writing reading files have been renamed to some more logical name, I spare you the list. E.g. read_oldpseudo -> read_pseudo_rrkj3 * paw_t derived type was only used in atomic, so I have put it there (as the pseudo_type module take ages to recompile it was awkward to leave it there). PAW tests inserted in test/ there are 6 of them, as a consequence I have also put 5 paw pseudopotentials in the pseudo/ directory. I will update the PAW scf examples soon, by deleting them (as running a pw with a PAW pseudopotential requires no option at all). PAW generation examples should be updated. A lot of small bugfixes here & there mostly uninitialized variables or unallocated pointers used as subrotuine arguments. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4769 c92efa57-630b-4861-b058-cf58834340f0
2008-04-03 23:50:43 +08:00
IF(upf%gipaw_data_format /= 2) &
Internal routines read_something renamed read_upf_something to avoid confusion git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8634 c92efa57-630b-4861-b058-cf58834340f0
2012-02-14 04:29:47 +08:00
CALL infomsg('read_upf_v2::gipaw','Unknown format version')
This is a quite complex check-in, but actually not very much is done. Changelog follows. LP UPF file format updated completely, UPFv2 introduced: * ld1.x can still produce old format, with the switch upf_v1_format=.true. in inputp this is disabled by default, but we can discuss if it should be the opposite. * pw.x cp.x and all utilities should notice no difference * some utilities in upftools still need to be updated, anyway conversion UPFv1 to UPFv2 is very easy, so this should be no big issue * starting from now to produce an UPF file you need to fill the pseudo_upf derivedd type and feed it to write_upf woutine in upf_module (Modules/upf.f90) * extensive use of iotk I have tried to make the new format as self contained as possible, e.g. there should be minimal need for post-processing after the data is read, no more reconstruction of known quantities, and no more odd syntax to save negligible quantity of space. Also the human readable section is a bit richer, all the rest is more machine readable. I hope this will not cause any throuble, and tried really hard to, all examples and all tests works as fine as before and gives (what really looks like) the same results. Other changes that I needed to make: * radial grids are now allocatable, they management is a bit less of a hack too * paw and uspp augmentation are stored in the same place * paw print total all-electron energy if all atoms are paw, not very useful, but nice * most of the pseudopotential-writing reading files have been renamed to some more logical name, I spare you the list. E.g. read_oldpseudo -> read_pseudo_rrkj3 * paw_t derived type was only used in atomic, so I have put it there (as the pseudo_type module take ages to recompile it was awkward to leave it there). PAW tests inserted in test/ there are 6 of them, as a consequence I have also put 5 paw pseudopotentials in the pseudo/ directory. I will update the PAW scf examples soon, by deleting them (as running a pw with a PAW pseudopotential requires no option at all). PAW generation examples should be updated. A lot of small bugfixes here & there mostly uninitialized variables or unallocated pointers used as subrotuine arguments. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4769 c92efa57-630b-4861-b058-cf58834340f0
2008-04-03 23:50:43 +08:00
!
the new FoX based upf v2 reader was not working for files with gipaw data, some cleanup git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@14022 c92efa57-630b-4861-b058-cf58834340f0
2017-11-30 01:50:28 +08:00
locNode => item(getElementsByTagname(gpawNode, 'PP_GIPAW_CORE_ORBITALS'), 0)
CALL extractDataAttribute(locNode, 'number_of_core_orbitals', upf%gipaw_ncore_orbitals)
This is a quite complex check-in, but actually not very much is done. Changelog follows. LP UPF file format updated completely, UPFv2 introduced: * ld1.x can still produce old format, with the switch upf_v1_format=.true. in inputp this is disabled by default, but we can discuss if it should be the opposite. * pw.x cp.x and all utilities should notice no difference * some utilities in upftools still need to be updated, anyway conversion UPFv1 to UPFv2 is very easy, so this should be no big issue * starting from now to produce an UPF file you need to fill the pseudo_upf derivedd type and feed it to write_upf woutine in upf_module (Modules/upf.f90) * extensive use of iotk I have tried to make the new format as self contained as possible, e.g. there should be minimal need for post-processing after the data is read, no more reconstruction of known quantities, and no more odd syntax to save negligible quantity of space. Also the human readable section is a bit richer, all the rest is more machine readable. I hope this will not cause any throuble, and tried really hard to, all examples and all tests works as fine as before and gives (what really looks like) the same results. Other changes that I needed to make: * radial grids are now allocatable, they management is a bit less of a hack too * paw and uspp augmentation are stored in the same place * paw print total all-electron energy if all atoms are paw, not very useful, but nice * most of the pseudopotential-writing reading files have been renamed to some more logical name, I spare you the list. E.g. read_oldpseudo -> read_pseudo_rrkj3 * paw_t derived type was only used in atomic, so I have put it there (as the pseudo_type module take ages to recompile it was awkward to leave it there). PAW tests inserted in test/ there are 6 of them, as a consequence I have also put 5 paw pseudopotentials in the pseudo/ directory. I will update the PAW scf examples soon, by deleting them (as running a pw with a PAW pseudopotential requires no option at all). PAW generation examples should be updated. A lot of small bugfixes here & there mostly uninitialized variables or unallocated pointers used as subrotuine arguments. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4769 c92efa57-630b-4861-b058-cf58834340f0
2008-04-03 23:50:43 +08:00
ALLOCATE ( upf%gipaw_core_orbital_n(upf%gipaw_ncore_orbitals) )
Some more bugfixes and updates in UPF file formats, now it should be almost finished. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4787 c92efa57-630b-4861-b058-cf58834340f0
2008-04-09 22:51:58 +08:00
ALLOCATE ( upf%gipaw_core_orbital_el(upf%gipaw_ncore_orbitals) )
This is a quite complex check-in, but actually not very much is done. Changelog follows. LP UPF file format updated completely, UPFv2 introduced: * ld1.x can still produce old format, with the switch upf_v1_format=.true. in inputp this is disabled by default, but we can discuss if it should be the opposite. * pw.x cp.x and all utilities should notice no difference * some utilities in upftools still need to be updated, anyway conversion UPFv1 to UPFv2 is very easy, so this should be no big issue * starting from now to produce an UPF file you need to fill the pseudo_upf derivedd type and feed it to write_upf woutine in upf_module (Modules/upf.f90) * extensive use of iotk I have tried to make the new format as self contained as possible, e.g. there should be minimal need for post-processing after the data is read, no more reconstruction of known quantities, and no more odd syntax to save negligible quantity of space. Also the human readable section is a bit richer, all the rest is more machine readable. I hope this will not cause any throuble, and tried really hard to, all examples and all tests works as fine as before and gives (what really looks like) the same results. Other changes that I needed to make: * radial grids are now allocatable, they management is a bit less of a hack too * paw and uspp augmentation are stored in the same place * paw print total all-electron energy if all atoms are paw, not very useful, but nice * most of the pseudopotential-writing reading files have been renamed to some more logical name, I spare you the list. E.g. read_oldpseudo -> read_pseudo_rrkj3 * paw_t derived type was only used in atomic, so I have put it there (as the pseudo_type module take ages to recompile it was awkward to leave it there). PAW tests inserted in test/ there are 6 of them, as a consequence I have also put 5 paw pseudopotentials in the pseudo/ directory. I will update the PAW scf examples soon, by deleting them (as running a pw with a PAW pseudopotential requires no option at all). PAW generation examples should be updated. A lot of small bugfixes here & there mostly uninitialized variables or unallocated pointers used as subrotuine arguments. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4769 c92efa57-630b-4861-b058-cf58834340f0
2008-04-03 23:50:43 +08:00
ALLOCATE ( upf%gipaw_core_orbital_l(upf%gipaw_ncore_orbitals) )
ALLOCATE ( upf%gipaw_core_orbital(upf%mesh,upf%gipaw_ncore_orbitals) )
the new FoX based upf v2 reader was not working for files with gipaw data, some cleanup git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@14022 c92efa57-630b-4861-b058-cf58834340f0
2017-11-30 01:50:28 +08:00
locNode2 => getFirstChild( locNode )
nb = 0
DO
IF ( .NOT. ASSOCIATED(locNode2) ) EXIT
IF ( getNodeType( locNode2 ) == ELEMENT_NODE ) THEN
IF ( INDEX(getTagName(locNode2), 'PP_GIPAW_CORE_ORBITAL' ) > 0) THEN
nb = nb + 1
CALL extractDataContent(locNode2, upf%gipaw_core_orbital(:,nb) )
CALL extractDataAttribute(locNode2, 'label', upf%gipaw_core_orbital_el(nb))
CALL extractDataAttribute(locNode2, 'n', upf%gipaw_core_orbital_n(nb))
CALL extractDataAttribute(locNode2, 'l', upf%gipaw_core_orbital_l(nb))
END IF
END IF
locNode3 => locNode2
locNode2 => getNextSibling(locNode3)
This is a quite complex check-in, but actually not very much is done. Changelog follows. LP UPF file format updated completely, UPFv2 introduced: * ld1.x can still produce old format, with the switch upf_v1_format=.true. in inputp this is disabled by default, but we can discuss if it should be the opposite. * pw.x cp.x and all utilities should notice no difference * some utilities in upftools still need to be updated, anyway conversion UPFv1 to UPFv2 is very easy, so this should be no big issue * starting from now to produce an UPF file you need to fill the pseudo_upf derivedd type and feed it to write_upf woutine in upf_module (Modules/upf.f90) * extensive use of iotk I have tried to make the new format as self contained as possible, e.g. there should be minimal need for post-processing after the data is read, no more reconstruction of known quantities, and no more odd syntax to save negligible quantity of space. Also the human readable section is a bit richer, all the rest is more machine readable. I hope this will not cause any throuble, and tried really hard to, all examples and all tests works as fine as before and gives (what really looks like) the same results. Other changes that I needed to make: * radial grids are now allocatable, they management is a bit less of a hack too * paw and uspp augmentation are stored in the same place * paw print total all-electron energy if all atoms are paw, not very useful, but nice * most of the pseudopotential-writing reading files have been renamed to some more logical name, I spare you the list. E.g. read_oldpseudo -> read_pseudo_rrkj3 * paw_t derived type was only used in atomic, so I have put it there (as the pseudo_type module take ages to recompile it was awkward to leave it there). PAW tests inserted in test/ there are 6 of them, as a consequence I have also put 5 paw pseudopotentials in the pseudo/ directory. I will update the PAW scf examples soon, by deleting them (as running a pw with a PAW pseudopotential requires no option at all). PAW generation examples should be updated. A lot of small bugfixes here & there mostly uninitialized variables or unallocated pointers used as subrotuine arguments. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4769 c92efa57-630b-4861-b058-cf58834340f0
2008-04-03 23:50:43 +08:00
ENDDO
!
! Read valence all-electron and pseudo orbitals and their labels
Thanks to Andrea Dal Corso, a harmless bug is fixed. vlocal_ae and _ps were swapped in read-in, but they are only used for EPR calculations, which cannot be performed for paw_as_gipaw=.true. anyways. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9673 c92efa57-630b-4861-b058-cf58834340f0
2012-11-27 19:39:10 +08:00
!
add gipaw part with paw_as_gipaw. Thank's to Emine Kucukbenli. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6885 c92efa57-630b-4861-b058-cf58834340f0
2010-07-06 20:04:34 +08:00
IF (upf%paw_as_gipaw) THEN
!READ PAW DATA INSTEAD OF GIPAW
upf%gipaw_wfs_nchannels = upf%nbeta
ALLOCATE ( upf%gipaw_wfs_el(upf%gipaw_wfs_nchannels) )
ALLOCATE ( upf%gipaw_wfs_ll(upf%gipaw_wfs_nchannels) )
ALLOCATE ( upf%gipaw_wfs_rcut(upf%gipaw_wfs_nchannels) )
ALLOCATE ( upf%gipaw_wfs_rcutus(upf%gipaw_wfs_nchannels) )
ALLOCATE ( upf%gipaw_wfs_ae(upf%mesh,upf%gipaw_wfs_nchannels) )
ALLOCATE ( upf%gipaw_wfs_ps(upf%mesh,upf%gipaw_wfs_nchannels) )
DO nb = 1,upf%gipaw_wfs_nchannels
upf%gipaw_wfs_el(nb) = upf%els_beta(nb)
upf%gipaw_wfs_ll(nb) = upf%lll(nb)
upf%gipaw_wfs_ae(:,nb) = upf%aewfc(:,nb)
ENDDO
DO nb = 1,upf%gipaw_wfs_nchannels
upf%gipaw_wfs_ps(:,nb) = upf%pswfc(:,nb)
ENDDO
ALLOCATE ( upf%gipaw_vlocal_ae(upf%mesh) )
ALLOCATE ( upf%gipaw_vlocal_ps(upf%mesh) )
Thanks to Andrea Dal Corso, a harmless bug is fixed. vlocal_ae and _ps were swapped in read-in, but they are only used for EPR calculations, which cannot be performed for paw_as_gipaw=.true. anyways. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9673 c92efa57-630b-4861-b058-cf58834340f0
2012-11-27 19:39:10 +08:00
upf%gipaw_vlocal_ae(:)= upf%paw%ae_vloc(:)
upf%gipaw_vlocal_ps(:)= upf%vloc(:)
add gipaw part with paw_as_gipaw. Thank's to Emine Kucukbenli. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6885 c92efa57-630b-4861-b058-cf58834340f0
2010-07-06 20:04:34 +08:00
DO nb = 1,upf%gipaw_wfs_nchannels
upf%gipaw_wfs_rcut(nb)=upf%rcut(nb)
upf%gipaw_wfs_rcutus(nb)=upf%rcutus(nb)
ENDDO
ELSEIF (upf%tcoulombp) THEN
upf%gipaw_wfs_nchannels = 1
ALLOCATE ( upf%gipaw_wfs_el(upf%gipaw_wfs_nchannels) )
ALLOCATE ( upf%gipaw_wfs_ll(upf%gipaw_wfs_nchannels) )
ALLOCATE ( upf%gipaw_wfs_rcut(upf%gipaw_wfs_nchannels) )
ALLOCATE ( upf%gipaw_wfs_rcutus(upf%gipaw_wfs_nchannels) )
ALLOCATE ( upf%gipaw_wfs_ae(upf%mesh,upf%gipaw_wfs_nchannels) )
ALLOCATE ( upf%gipaw_wfs_ps(upf%mesh,upf%gipaw_wfs_nchannels) )
DO nb = 1,upf%gipaw_wfs_nchannels
upf%gipaw_wfs_el(nb) = "1S"
upf%gipaw_wfs_ll(nb) = 0
upf%gipaw_wfs_ae(:,nb) = 0.0d0
upf%gipaw_wfs_ps(:,nb) = 0.0d0
ENDDO
ALLOCATE ( upf%gipaw_vlocal_ae(upf%mesh) )
ALLOCATE ( upf%gipaw_vlocal_ps(upf%mesh) )
upf%gipaw_vlocal_ae(:)= 0.0d0
upf%gipaw_vlocal_ps(:)= 0.0d0
DO nb = 1,upf%gipaw_wfs_nchannels
upf%gipaw_wfs_rcut(nb)=1.0d0
upf%gipaw_wfs_rcutus(nb)=1.0d0
ENDDO
ELSE
the new FoX based upf v2 reader was not working for files with gipaw data, some cleanup git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@14022 c92efa57-630b-4861-b058-cf58834340f0
2017-11-30 01:50:28 +08:00
locNode => item(getElementsByTagname(gpawNode, 'PP_GIPAW_ORBITALS'), 0)
CALL extractDataAttribute(locNode, 'number_of_valence_orbitals', upf%gipaw_wfs_nchannels)
add gipaw part with paw_as_gipaw. Thank's to Emine Kucukbenli. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6885 c92efa57-630b-4861-b058-cf58834340f0
2010-07-06 20:04:34 +08:00
ALLOCATE ( upf%gipaw_wfs_el(upf%gipaw_wfs_nchannels) )
ALLOCATE ( upf%gipaw_wfs_ll(upf%gipaw_wfs_nchannels) )
ALLOCATE ( upf%gipaw_wfs_rcut(upf%gipaw_wfs_nchannels) )
ALLOCATE ( upf%gipaw_wfs_rcutus(upf%gipaw_wfs_nchannels) )
ALLOCATE ( upf%gipaw_wfs_ae(upf%mesh,upf%gipaw_wfs_nchannels) )
ALLOCATE ( upf%gipaw_wfs_ps(upf%mesh,upf%gipaw_wfs_nchannels) )
the new FoX based upf v2 reader was not working for files with gipaw data, some cleanup git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@14022 c92efa57-630b-4861-b058-cf58834340f0
2017-11-30 01:50:28 +08:00
locNode2 => getFirstChild(locNode)
nb = 0
DO
IF (.NOT. ASSOCIATED( locNode2 )) EXIT
!
IF ( getNodeType( locNode2 ) == ELEMENT_NODE) THEN
IF ( index( getTagName( locNode2 ), "PP_GIPAW_ORBITAL." )> 0) THEN
nb = nb + 1
CALL extractDataAttribute(locNode2, 'label', upf%gipaw_wfs_el(nb))
CALL extractDataAttribute(locNode2, 'l', upf%gipaw_wfs_ll(nb))
CALL extractDataAttribute(locNode2, 'cutoff_radius', upf%gipaw_wfs_rcut(nb))
IF (hasAttribute(locNode, 'ultrasoft_cutoff_radius') ) THEN
CALL extractDataAttribute(locNode, 'ultrasoft_cutoff_radius', upf%gipaw_wfs_rcutus(nb) )
ELSE
upf%gipaw_wfs_rcutus(nb) = upf%gipaw_wfs_rcut(nb)
END IF
! read all-electron orbital
locNode4 => item( getElementsByTagname(locNode2, 'PP_GIPAW_WFS_AE'), 0)
CALL extractDataContent(locNode4, upf%gipaw_wfs_ae(:,nb))
! read pseudo orbital
locNode4 => item( getElementsByTagname( locNode2, 'PP_GIPAW_WFS_PS'), 0)
CALL extractDataContent(locNode4, upf%gipaw_wfs_ps(:,nb))
END IF
END IF
locNode3 => locNode2
locNode2 => getNextSibling(locNode3)
This is a quite complex check-in, but actually not very much is done. Changelog follows. LP UPF file format updated completely, UPFv2 introduced: * ld1.x can still produce old format, with the switch upf_v1_format=.true. in inputp this is disabled by default, but we can discuss if it should be the opposite. * pw.x cp.x and all utilities should notice no difference * some utilities in upftools still need to be updated, anyway conversion UPFv1 to UPFv2 is very easy, so this should be no big issue * starting from now to produce an UPF file you need to fill the pseudo_upf derivedd type and feed it to write_upf woutine in upf_module (Modules/upf.f90) * extensive use of iotk I have tried to make the new format as self contained as possible, e.g. there should be minimal need for post-processing after the data is read, no more reconstruction of known quantities, and no more odd syntax to save negligible quantity of space. Also the human readable section is a bit richer, all the rest is more machine readable. I hope this will not cause any throuble, and tried really hard to, all examples and all tests works as fine as before and gives (what really looks like) the same results. Other changes that I needed to make: * radial grids are now allocatable, they management is a bit less of a hack too * paw and uspp augmentation are stored in the same place * paw print total all-electron energy if all atoms are paw, not very useful, but nice * most of the pseudopotential-writing reading files have been renamed to some more logical name, I spare you the list. E.g. read_oldpseudo -> read_pseudo_rrkj3 * paw_t derived type was only used in atomic, so I have put it there (as the pseudo_type module take ages to recompile it was awkward to leave it there). PAW tests inserted in test/ there are 6 of them, as a consequence I have also put 5 paw pseudopotentials in the pseudo/ directory. I will update the PAW scf examples soon, by deleting them (as running a pw with a PAW pseudopotential requires no option at all). PAW generation examples should be updated. A lot of small bugfixes here & there mostly uninitialized variables or unallocated pointers used as subrotuine arguments. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4769 c92efa57-630b-4861-b058-cf58834340f0
2008-04-03 23:50:43 +08:00
!
add gipaw part with paw_as_gipaw. Thank's to Emine Kucukbenli. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6885 c92efa57-630b-4861-b058-cf58834340f0
2010-07-06 20:04:34 +08:00
ENDDO
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
Bug fix: some variables were allocated twice in the reader of the new pp format. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5351 c92efa57-630b-4861-b058-cf58834340f0
2009-01-16 00:34:59 +08:00
! Read all-electron and pseudo local potentials
add gipaw part with paw_as_gipaw. Thank's to Emine Kucukbenli. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6885 c92efa57-630b-4861-b058-cf58834340f0
2010-07-06 20:04:34 +08:00
ALLOCATE ( upf%gipaw_vlocal_ae(upf%mesh) )
ALLOCATE ( upf%gipaw_vlocal_ps(upf%mesh) )
the new FoX based upf v2 reader was not working for files with gipaw data, some cleanup git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@14022 c92efa57-630b-4861-b058-cf58834340f0
2017-11-30 01:50:28 +08:00
locNode => item(getElementsByTagname( gpawNode, 'PP_GIPAW_VLOCAL'), 0)
Replace iotk with FoX for reaiding XML UPF files. Included reading routine for new UPF format based on XML schema. Old UPF files may be not fully compliant with XML syntax, in case of parse errors an emended temporary copy is made in outdir and deleted after parsing is done git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13994 c92efa57-630b-4861-b058-cf58834340f0
2017-11-14 20:09:56 +08:00
!
the new FoX based upf v2 reader was not working for files with gipaw data, some cleanup git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@14022 c92efa57-630b-4861-b058-cf58834340f0
2017-11-30 01:50:28 +08:00
locNode2 => item(getElementsBytagname( locNode, 'PP_GIPAW_VLOCAL_AE'), 0)
CALL extractDataContent (locNode2, upf%gipaw_vlocal_ae(:))
Replace iotk with FoX for reaiding XML UPF files. Included reading routine for new UPF format based on XML schema. Old UPF files may be not fully compliant with XML syntax, in case of parse errors an emended temporary copy is made in outdir and deleted after parsing is done git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13994 c92efa57-630b-4861-b058-cf58834340f0
2017-11-14 20:09:56 +08:00
!
the new FoX based upf v2 reader was not working for files with gipaw data, some cleanup git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@14022 c92efa57-630b-4861-b058-cf58834340f0
2017-11-30 01:50:28 +08:00
locNode2 => item(getElementsByTagname( locNode, 'PP_GIPAW_VLOCAL_PS'), 0)
CALL extractDataContent(locNode2, upf%gipaw_vlocal_ps(:))
add gipaw part with paw_as_gipaw. Thank's to Emine Kucukbenli. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6885 c92efa57-630b-4861-b058-cf58834340f0
2010-07-06 20:04:34 +08:00
ENDIF
This is a quite complex check-in, but actually not very much is done. Changelog follows. LP UPF file format updated completely, UPFv2 introduced: * ld1.x can still produce old format, with the switch upf_v1_format=.true. in inputp this is disabled by default, but we can discuss if it should be the opposite. * pw.x cp.x and all utilities should notice no difference * some utilities in upftools still need to be updated, anyway conversion UPFv1 to UPFv2 is very easy, so this should be no big issue * starting from now to produce an UPF file you need to fill the pseudo_upf derivedd type and feed it to write_upf woutine in upf_module (Modules/upf.f90) * extensive use of iotk I have tried to make the new format as self contained as possible, e.g. there should be minimal need for post-processing after the data is read, no more reconstruction of known quantities, and no more odd syntax to save negligible quantity of space. Also the human readable section is a bit richer, all the rest is more machine readable. I hope this will not cause any throuble, and tried really hard to, all examples and all tests works as fine as before and gives (what really looks like) the same results. Other changes that I needed to make: * radial grids are now allocatable, they management is a bit less of a hack too * paw and uspp augmentation are stored in the same place * paw print total all-electron energy if all atoms are paw, not very useful, but nice * most of the pseudopotential-writing reading files have been renamed to some more logical name, I spare you the list. E.g. read_oldpseudo -> read_pseudo_rrkj3 * paw_t derived type was only used in atomic, so I have put it there (as the pseudo_type module take ages to recompile it was awkward to leave it there). PAW tests inserted in test/ there are 6 of them, as a consequence I have also put 5 paw pseudopotentials in the pseudo/ directory. I will update the PAW scf examples soon, by deleting them (as running a pw with a PAW pseudopotential requires no option at all). PAW generation examples should be updated. A lot of small bugfixes here & there mostly uninitialized variables or unallocated pointers used as subrotuine arguments. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4769 c92efa57-630b-4861-b058-cf58834340f0
2008-04-03 23:50:43 +08:00
RETURN
Internal routines read_something renamed read_upf_something to avoid confusion git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8634 c92efa57-630b-4861-b058-cf58834340f0
2012-02-14 04:29:47 +08:00
END SUBROUTINE read_upf_gipaw
This is a quite complex check-in, but actually not very much is done. Changelog follows. LP UPF file format updated completely, UPFv2 introduced: * ld1.x can still produce old format, with the switch upf_v1_format=.true. in inputp this is disabled by default, but we can discuss if it should be the opposite. * pw.x cp.x and all utilities should notice no difference * some utilities in upftools still need to be updated, anyway conversion UPFv1 to UPFv2 is very easy, so this should be no big issue * starting from now to produce an UPF file you need to fill the pseudo_upf derivedd type and feed it to write_upf woutine in upf_module (Modules/upf.f90) * extensive use of iotk I have tried to make the new format as self contained as possible, e.g. there should be minimal need for post-processing after the data is read, no more reconstruction of known quantities, and no more odd syntax to save negligible quantity of space. Also the human readable section is a bit richer, all the rest is more machine readable. I hope this will not cause any throuble, and tried really hard to, all examples and all tests works as fine as before and gives (what really looks like) the same results. Other changes that I needed to make: * radial grids are now allocatable, they management is a bit less of a hack too * paw and uspp augmentation are stored in the same place * paw print total all-electron energy if all atoms are paw, not very useful, but nice * most of the pseudopotential-writing reading files have been renamed to some more logical name, I spare you the list. E.g. read_oldpseudo -> read_pseudo_rrkj3 * paw_t derived type was only used in atomic, so I have put it there (as the pseudo_type module take ages to recompile it was awkward to leave it there). PAW tests inserted in test/ there are 6 of them, as a consequence I have also put 5 paw pseudopotentials in the pseudo/ directory. I will update the PAW scf examples soon, by deleting them (as running a pw with a PAW pseudopotential requires no option at all). PAW generation examples should be updated. A lot of small bugfixes here & there mostly uninitialized variables or unallocated pointers used as subrotuine arguments. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4769 c92efa57-630b-4861-b058-cf58834340f0
2008-04-03 23:50:43 +08:00
!
Squashed commit of the following: Added write out of upf files with pp_pseudo schema: ld1 can now write with the pp_pseudo schema if the use_xsd logical variable is given in the inputp namelist with value .true. writing routines have been somewhat reorganized, the write_upf_module provides now the interface for both writing routines, actual code is instead in two specific modules. The pseudo_config type and the nullify_pseudo config subroutine have been moved in pseudo_types.f90 write_upf_v2.f90 modified to use FoX libraries instead of iotk cleanup and documentation added.
2018-01-26 02:06:59 +08:00
This is a quite complex check-in, but actually not very much is done. Changelog follows. LP UPF file format updated completely, UPFv2 introduced: * ld1.x can still produce old format, with the switch upf_v1_format=.true. in inputp this is disabled by default, but we can discuss if it should be the opposite. * pw.x cp.x and all utilities should notice no difference * some utilities in upftools still need to be updated, anyway conversion UPFv1 to UPFv2 is very easy, so this should be no big issue * starting from now to produce an UPF file you need to fill the pseudo_upf derivedd type and feed it to write_upf woutine in upf_module (Modules/upf.f90) * extensive use of iotk I have tried to make the new format as self contained as possible, e.g. there should be minimal need for post-processing after the data is read, no more reconstruction of known quantities, and no more odd syntax to save negligible quantity of space. Also the human readable section is a bit richer, all the rest is more machine readable. I hope this will not cause any throuble, and tried really hard to, all examples and all tests works as fine as before and gives (what really looks like) the same results. Other changes that I needed to make: * radial grids are now allocatable, they management is a bit less of a hack too * paw and uspp augmentation are stored in the same place * paw print total all-electron energy if all atoms are paw, not very useful, but nice * most of the pseudopotential-writing reading files have been renamed to some more logical name, I spare you the list. E.g. read_oldpseudo -> read_pseudo_rrkj3 * paw_t derived type was only used in atomic, so I have put it there (as the pseudo_type module take ages to recompile it was awkward to leave it there). PAW tests inserted in test/ there are 6 of them, as a consequence I have also put 5 paw pseudopotentials in the pseudo/ directory. I will update the PAW scf examples soon, by deleting them (as running a pw with a PAW pseudopotential requires no option at all). PAW generation examples should be updated. A lot of small bugfixes here & there mostly uninitialized variables or unallocated pointers used as subrotuine arguments. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4769 c92efa57-630b-4861-b058-cf58834340f0
2008-04-03 23:50:43 +08:00
!
END MODULE read_upf_v2_module