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Merge branch 'read_algo_info' into 'develop' 

reading real_space_beta and real_space_q from xml

See merge request QEF/q-e!163
This commit is contained in:
giannozz 2018-08-28 14:36:35 +00:00
parent ffa8160de9 dd533d9363
commit edc51052c3
2 changed files with 19 additions and 3 deletions
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3
Modules/qexsd.f90
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@ -390,7 +390,8 @@ CONTAINS
TYPE(algorithmic_info_type) :: obj TYPE(algorithmic_info_type) :: obj
LOGICAL, INTENT(IN) :: real_space_beta, real_space_q, uspp, paw LOGICAL, INTENT(IN) :: real_space_beta, real_space_q, uspp, paw
! !
CALL qes_init_algorithmic_info(obj, "algorithmic_info", real_space_beta, real_space_q, uspp, paw) CALL qes_init_algorithmic_info(obj, "algorithmic_info", REAL_SPACE_Q = real_space_q, &
REAL_SPACE_BETA = real_space_beta, USPP = uspp, PAW = paw)
! !
END SUBROUTINE qexsd_init_algorithmic_info END SUBROUTINE qexsd_init_algorithmic_info
! !

19
PW/src/pw_restart_new.f90
View File

@ -860,7 +860,7 @@ MODULE pw_restart_new
LOGICAL :: lcell, lpw, lions, lspin, linit_mag, & LOGICAL :: lcell, lpw, lions, lspin, linit_mag, &
lxc, locc, lbz, lbs, lwfc, lheader, & lxc, locc, lbz, lbs, lwfc, lheader, &
lsymm, lrho, lefield, ldim, & lsymm, lrho, lefield, ldim, &
lef, lexx, lesm, lpbc, lvalid_input lef, lexx, lesm, lpbc, lvalid_input, lalgo
! !
LOGICAL :: need_qexml, found, electric_field_ispresent LOGICAL :: need_qexml, found, electric_field_ispresent
INTEGER :: tmp INTEGER :: tmp
@ -897,6 +897,7 @@ MODULE pw_restart_new
lesm = .FALSE. lesm = .FALSE.
lheader = .FALSE. lheader = .FALSE.
lpbc = .FALSE. lpbc = .FALSE.
lalgo = .FALSE.
! !
@ -950,6 +951,7 @@ MODULE pw_restart_new
lbs = .TRUE. lbs = .TRUE.
lsymm = .TRUE. lsymm = .TRUE.
lefield = .TRUE. lefield = .TRUE.
lalgo = .TRUE.
need_qexml = .TRUE. need_qexml = .TRUE.
! !
CASE( 'all' ) CASE( 'all' )
@ -968,7 +970,8 @@ MODULE pw_restart_new
lsymm = .TRUE. lsymm = .TRUE.
lefield = .TRUE. lefield = .TRUE.
lrho = .TRUE. lrho = .TRUE.
lpbc = .TRUE. lpbc = .TRUE.
lalgo = .TRUE.
need_qexml = .TRUE. need_qexml = .TRUE.
! !
CASE( 'ef' ) CASE( 'ef' )
@ -1069,6 +1072,7 @@ MODULE pw_restart_new
IF ( lefield .AND. lvalid_input ) CALL readschema_efield ( input_obj%electric_field ) IF ( lefield .AND. lvalid_input ) CALL readschema_efield ( input_obj%electric_field )
! !
IF ( lexx .AND. output_obj%dft%hybrid_ispresent ) CALL readschema_exx ( output_obj%dft%hybrid ) IF ( lexx .AND. output_obj%dft%hybrid_ispresent ) CALL readschema_exx ( output_obj%dft%hybrid )
IF ( lalgo ) CALL readschema_algo(output_obj%algorithmic_info )
! !
RETURN RETURN
! !
@ -1956,6 +1960,17 @@ MODULE pw_restart_new
END IF END IF
END DO END DO
END SUBROUTINE readschema_band_structure END SUBROUTINE readschema_band_structure
!
!--------------------------------------------------------------------------
SUBROUTINE readschema_algo(algo_obj)
USE control_flags, ONLY: tqr
USE realus, ONLY: real_space
IMPLICIT NONE
TYPE(algorithmic_info_type),INTENT(IN) :: algo_obj
tqr = algo_obj%real_space_q
real_space = algo_obj%real_space_beta
END SUBROUTINE readschema_algo
! !
!------------------------------------------------------------------------ !------------------------------------------------------------------------
SUBROUTINE read_collected_to_evc( dirname ) SUBROUTINE read_collected_to_evc( dirname )