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quantum-espresso
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13155 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
pietrodelugas 2016-11-15 16:12:55 +00:00
parent 24b54c7329
commit 312a17f836
1 changed files with 10 additions and 12 deletions
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22
PW/src/read_file_new.f90
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@ -137,7 +137,7 @@ SUBROUTINE read_xml_file ( )
USE io_files, ONLY : tmp_dir, prefix, iunpun, nwordwfc, iunwfc
USE noncollin_module, ONLY : noncolin, npol, nspin_lsda, nspin_mag, nspin_gga
USE pw_restart_new, ONLY : pw_readschema_file, init_vars_from_schema
USE qes_types_module, ONLY : output_type, input_type, parallel_info_type, general_info_type
USE qes_types_module, ONLY : output_type, parallel_info_type, general_info_type
USE qes_libs_module, ONLY : qes_reset_output, qes_reset_input, qes_reset_general_info, qes_reset_parallel_info
USE io_rho_xml, ONLY : read_rho
USE read_pseudo_mod, ONLY : readpp
@ -159,21 +159,20 @@ SUBROUTINE read_xml_file ( )
REAL(DP) :: rdum(1,1), ehart, etxc, vtxc, etotefield, charge
REAL(DP) :: sr(3,3,48)
CHARACTER(LEN=20) dft_name
TYPE ( output_type), ALLOCATABLE :: output_obj
TYPE ( input_type ), ALLOCATABLE :: input_obj
TYPE ( output_type), ALLOCATABLE :: output_obj
TYPE (parallel_info_type),ALLOCATABLE :: parinfo_obj
TYPE (general_info_type ),ALLOCATABLE :: geninfo_obj
!
!
ALLOCATE ( output_obj, input_obj, parinfo_obj, geninfo_obj )
CALL pw_readschema_file ( ierr, output_obj, input_obj, parinfo_obj, geninfo_obj)
ALLOCATE ( output_obj, parinfo_obj, geninfo_obj )
CALL pw_readschema_file ( ierr, output_obj, parinfo_obj, geninfo_obj)
IF ( ierr /= 0 ) CALL errore ( 'read_schema', 'unable to read xml file', ierr )
! ... first we get the version of the qexml file
! if not already read
!
! ... here we read the variables that dimension the system
!
CALL init_vars_from_schema( 'dim', ierr , output_obj, input_obj, parinfo_obj, geninfo_obj )
CALL init_vars_from_schema( 'dim', ierr , output_obj, parinfo_obj, geninfo_obj )
CALL errore( 'read_xml_file ', 'problem reading file ' // &
& TRIM( tmp_dir ) // TRIM( prefix ) // '.save', ierr )
!
@ -228,7 +227,7 @@ SUBROUTINE read_xml_file ( )
!
! ... here we read all the variables defining the system
!
CALL init_vars_from_schema ( 'nowave', ierr, output_obj, input_obj, parinfo_obj, geninfo_obj )
CALL init_vars_from_schema ( 'nowave', ierr, output_obj, parinfo_obj, geninfo_obj )
!
! ... distribute across pools k-points and related variables.
! ... nks is defined by the following routine as the number
@ -260,7 +259,7 @@ SUBROUTINE read_xml_file ( )
!
! ... read pseudopotentials
!
CALL init_vars_from_schema ( 'pseudo', ierr, output_obj, input_obj, parinfo_obj, geninfo_obj )
CALL init_vars_from_schema ( 'pseudo', ierr, output_obj, parinfo_obj, geninfo_obj )
!
dft_name = get_dft_name () ! already set, should not be set again
CALL readpp ( dft_name )
@ -283,7 +282,7 @@ SUBROUTINE read_xml_file ( )
CALL allocate_fft()
CALL ggen ( gamma_only, at, bg )
IF (do_comp_esm) THEN
CALL init_vars_from_schema ( 'esm', ierr, output_obj, input_obj, parinfo_obj, geninfo_obj )
CALL init_vars_from_schema ( 'esm', ierr, output_obj, parinfo_obj, geninfo_obj )
CALL esm_init()
END IF
CALL gshells ( lmovecell )
@ -334,11 +333,10 @@ SUBROUTINE read_xml_file ( )
ehart, etxc, vtxc, eth, etotefield, charge, v )
!
!
CALL qes_reset_output ( output_obj )
CALL qes_reset_input ( input_obj )
CALL qes_reset_output ( output_obj )
CALL qes_reset_general_info ( geninfo_obj )
CALL qes_reset_parallel_info ( parinfo_obj )
DEALLOCATE ( output_obj, input_obj, geninfo_obj, parinfo_obj )
DEALLOCATE ( output_obj, geninfo_obj, parinfo_obj )
!
RETURN
!