mirror of https://gitlab.com/QEF/q-e.git
120 lines
3.8 KiB
Fortran
120 lines
3.8 KiB
Fortran
! Copyright (C) 2008 Quantum ESPRESSO group
|
|
! This file is distributed under the terms of the
|
|
! GNU General Public License. See the file `License'
|
|
! in the root directory of the present distribution,
|
|
! or http://www.gnu.org/copyleft/gpl.txt .
|
|
!
|
|
!=----------------------------------------------------------------------------=!
|
|
MODULE upf_module
|
|
!=----------------------------------------------------------------------------=!
|
|
! this module handles reading and writing of unified pseudopotential format (UPF)
|
|
! it can manage v2 read/write and v1 read only.
|
|
!
|
|
! A macro to trim both from left and right
|
|
#define TRIM(a) trim(adjustl(a))
|
|
!
|
|
USE kinds, ONLY: DP
|
|
USE pseudo_types, ONLY: pseudo_upf, deallocate_pseudo_upf
|
|
USE iotk_module
|
|
!
|
|
USE read_upf_v1_module
|
|
USE read_upf_v2_module
|
|
USE write_upf_v2_module
|
|
!
|
|
IMPLICIT NONE
|
|
PUBLIC
|
|
!
|
|
CONTAINS
|
|
|
|
!------------------------------------------------+
|
|
SUBROUTINE read_upf(upf, grid, ierr, unit, filename) !
|
|
!---------------------------------------------+
|
|
! Read pseudopotential in UPF format (either v.1 or v.2)
|
|
! ierr = -1 : read UPF v.1
|
|
! ierr = 0 : read UPF v.2
|
|
! ierr = 1 : not an UPF file, or error while reading
|
|
!
|
|
USE radial_grids, ONLY: radial_grid_type, deallocate_radial_grid
|
|
USE read_upf_v1_module,ONLY: read_upf_v1
|
|
IMPLICIT NONE
|
|
INTEGER,INTENT(IN),OPTIONAL :: unit ! i/o unit
|
|
CHARACTER(len=*),INTENT(IN),OPTIONAL :: filename ! i/o filename
|
|
TYPE(pseudo_upf),INTENT(INOUT) :: upf ! the pseudo data
|
|
TYPE(radial_grid_type),OPTIONAL,INTENT(INOUT),TARGET :: grid
|
|
INTEGER,INTENT(OUT) :: ierr
|
|
!
|
|
INTEGER :: u ! i/o unit
|
|
|
|
ierr = 0
|
|
|
|
IF(.not. present(unit)) THEN
|
|
IF (.not. present(filename)) &
|
|
CALL errore('read_upf',&
|
|
'You have to specify at least one between filename and unit',1)
|
|
CALL iotk_free_unit(u)
|
|
ELSE
|
|
u = unit
|
|
ENDIF
|
|
!
|
|
IF(present(filename)) &
|
|
open (unit = u, file = filename, status = 'old', form = &
|
|
'formatted', iostat = ierr)
|
|
IF(ierr>0) CALL errore('read_upf', 'Cannot open file: '//TRIM(filename),1)
|
|
!
|
|
CALL read_upf_v2( u, upf, grid, ierr )
|
|
!
|
|
IF(ierr>0) THEN
|
|
REWIND(u)
|
|
CALL deallocate_pseudo_upf( upf )
|
|
CALL deallocate_radial_grid( grid )
|
|
CALL read_upf_v1( u, upf, grid, ierr )
|
|
IF(ierr==0) ierr=-1
|
|
ENDIF
|
|
|
|
RETURN
|
|
|
|
END SUBROUTINE read_upf
|
|
|
|
!------------------------------------------------+
|
|
SUBROUTINE write_upf(upf, conf, unit, filename) !
|
|
!---------------------------------------------+
|
|
! Write pseudopotential in UPF format version 2, uses iotk
|
|
!
|
|
IMPLICIT NONE
|
|
TYPE(pseudo_upf),INTENT(IN) :: upf ! the pseudo data
|
|
TYPE(pseudo_config),OPTIONAL,INTENT(IN):: conf ! the pseudo GENERATION data
|
|
INTEGER,INTENT(IN),OPTIONAL :: unit ! i/o unit
|
|
CHARACTER(len=*),INTENT(IN),OPTIONAL :: filename ! i/o filename
|
|
!
|
|
INTEGER :: u, ierr ! i/o unit and error handler
|
|
|
|
ierr = 0
|
|
|
|
IF(.not. present(unit)) THEN
|
|
IF (.not. present(filename)) &
|
|
CALL errore('read_upf_v2',&
|
|
'You have to specify at least one between filename and unit',1)
|
|
CALL iotk_free_unit(u)
|
|
ELSE
|
|
u = unit
|
|
ENDIF
|
|
!
|
|
IF(present(filename)) &
|
|
open (unit = u, file = filename, status = 'unknown', form = &
|
|
'formatted', iostat = ierr)
|
|
IF(ierr>0) CALL errore('write_upf', 'Cannot open file: '//TRIM(filename),1)
|
|
!
|
|
CALL write_upf_v2( u, upf, conf )
|
|
!
|
|
IF(ierr>0) &
|
|
CALL errore('write_upf','Errore while writing pseudopotential file',1)
|
|
|
|
END SUBROUTINE write_upf
|
|
|
|
|
|
!=----------------------------------------------------------------------------=!
|
|
END MODULE upf_module
|
|
!=----------------------------------------------------------------------------=!
|
|
#undef TRIM
|
|
|