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More I/O merge and cleanup

This commit is contained in:
Paolo Giannozzi 2019-06-18 08:03:33 +02:00
parent 678e40eadb
commit c15d38cc3b
3 changed files with 41 additions and 57 deletions
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16
Modules/qexsd_copy.f90
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@ -21,7 +21,7 @@ MODULE qexsd_copy
!
PUBLIC:: qexsd_copy_geninfo, qexsd_copy_parallel_info, qexsd_copy_dim, &
qexsd_copy_atomic_species, qexsd_copy_atomic_structure, &
qexsd_copy_symmetry, &
qexsd_copy_symmetry, qexsd_copy_algorithmic_info, &
qexsd_copy_basis_set, qexsd_copy_dft, qexsd_copy_band_structure
!
CONTAINS
@ -564,4 +564,18 @@ CONTAINS
END DO
END SUBROUTINE qexsd_copy_band_structure
!
SUBROUTINE qexsd_copy_algorithmic_info ( algo_obj, &
real_space, tqr, okvan, okpaw )
USE qes_types_module, ONLY: algorithmic_info_type
IMPLICIT NONE
TYPE(algorithmic_info_type),INTENT(IN) :: algo_obj
LOGICAL, INTENT(OUT) :: real_space, tqr, okvan, okpaw
!
tqr = algo_obj%real_space_q
real_space = algo_obj%real_space_beta
okvan = algo_obj%uspp
real_space = algo_obj%paw
!
END SUBROUTINE qexsd_copy_algorithmic_info
END MODULE qexsd_copy

49
PW/src/pw_restart_new.f90
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@ -40,11 +40,10 @@ MODULE pw_restart_new
PRIVATE
PUBLIC :: pw_write_schema, pw_write_binaries, pw_read_schema, &
read_collected_to_evc
PUBLIC :: readschema_ef, &
readschema_planewaves, readschema_spin, readschema_magnetization, &
PUBLIC :: readschema_ef, readschema_spin, readschema_magnetization, &
readschema_xc, readschema_occupations, readschema_brillouin_zone, &
readschema_band_structure, readschema_efield, &
readschema_outputPBC, readschema_exx, readschema_algo
readschema_outputPBC, readschema_exx
!
CONTAINS
!------------------------------------------------------------------------
@ -1062,39 +1061,6 @@ MODULE pw_restart_new
END IF
!
END SUBROUTINE readschema_efield
!-----------------------------------------------------------------------
SUBROUTINE readschema_planewaves ( basis_set_obj )
!-----------------------------------------------------------------------
!
USE constants, ONLY : e2
USE gvect, ONLY : ngm_g, ecutrho
USE gvecs, ONLY : ngms_g, dual
USE gvecw, ONLY : ecutwfc
USE fft_base, ONLY : dfftp
USE fft_base, ONLY : dffts
USE wvfct, ONLY : npwx
USE control_flags, ONLY : gamma_only
USE qes_types_module,ONLY : basis_set_type
!
IMPLICIT NONE
!
TYPE ( basis_set_type ) :: basis_set_obj
!
ecutwfc = basis_set_obj%ecutwfc*e2
ecutrho = basis_set_obj%ecutrho*e2
dual = ecutrho/ecutwfc
!npwx = basis_set_obj%npwx
gamma_only= basis_set_obj%gamma_only
dfftp%nr1 = basis_set_obj%fft_grid%nr1
dfftp%nr2 = basis_set_obj%fft_grid%nr2
dfftp%nr3 = basis_set_obj%fft_grid%nr3
dffts%nr1 = basis_set_obj%fft_smooth%nr1
dffts%nr2 = basis_set_obj%fft_smooth%nr2
dffts%nr3 = basis_set_obj%fft_smooth%nr3
ngm_g = basis_set_obj%ngm
ngms_g = basis_set_obj%ngms
!
END SUBROUTINE readschema_planewaves
!--------------------------------------------------------------------------
SUBROUTINE readschema_spin( magnetization_obj)
!--------------------------------------------------------------------------
@ -1632,17 +1598,6 @@ MODULE pw_restart_new
END DO
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 )
!------------------------------------------------------------------------

33
PW/src/read_file_new.f90
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@ -89,6 +89,11 @@ SUBROUTINE read_xml_file ( wfc_is_collected )
! ... All quantities that are initialized in subroutine "setup" when
! ... starting from scratch should be initialized here when restarting
!
USE constants, ONLY : e2
USE gvect, ONLY : ngm_g, ecutrho
USE gvecs, ONLY : ngms_g, dual
USE gvecw, ONLY : ecutwfc
USE fft_base, ONLY : dfftp, dffts
USE io_global, ONLY : stdout, ionode, ionode_id
USE io_files, ONLY : psfile, pseudo_dir, pseudo_dir_cur
USE mp_global, ONLY : nproc_file, nproc_pool_file, &
@ -98,28 +103,32 @@ SUBROUTINE read_xml_file ( wfc_is_collected )
USE cell_base, ONLY : alat, at, bg, ibrav, celldm, omega
USE force_mod, ONLY : force
USE klist, ONLY : nks, nkstot
USE wvfct, ONLY : nbnd, et, wg
USE wvfct, ONLY : npwx, nbnd, et, wg
USE extfield, ONLY : forcefield, tefield, gate, forcegate
USE io_files, ONLY : tmp_dir, prefix, postfix
USE symm_base, ONLY : nrot, nsym, invsym, s, ft, irt, t_rev, &
sname, inverse_s, s_axis_to_cart, &
time_reversal, no_t_rev, nosym, checkallsym
USE control_flags, ONLY : noinv
USE control_flags, ONLY : noinv, gamma_only, tqr
USE noncollin_module,ONLY : noncolin
USE spin_orb, ONLY : domag
USE realus, ONLY : real_space
USE uspp, ONLY : okvan
USE paw_variables, ONLY : okpaw
!
USE pw_restart_new, ONLY : pw_read_schema, &
readschema_planewaves, &
readschema_spin, readschema_magnetization, readschema_xc, &
readschema_occupations, readschema_brillouin_zone, &
readschema_band_structure, readschema_efield, &
readschema_outputPBC, readschema_exx, readschema_algo
readschema_outputPBC, readschema_exx
USE qes_types_module,ONLY : output_type, parallel_info_type, &
general_info_type, input_type
USE qes_libs_module, ONLY : qes_reset
USE qexsd_copy, ONLY : qexsd_copy_parallel_info, &
qexsd_copy_dim, qexsd_copy_atomic_species, &
qexsd_copy_atomic_structure, qexsd_copy_symmetry
qexsd_copy_atomic_structure, qexsd_copy_symmetry, &
qexsd_copy_basis_set, qexsd_copy_algorithmic_info
#if defined(__BEOWULF)
USE qes_bcast_module,ONLY : qes_bcast
USE mp_images, ONLY : intra_image_comm
@ -129,7 +138,7 @@ SUBROUTINE read_xml_file ( wfc_is_collected )
IMPLICIT NONE
LOGICAL, INTENT(OUT) :: wfc_is_collected
INTEGER :: i, is, ik, ibnd, nb, nt, ios, isym, ierr
INTEGER :: i, is, ik, ibnd, nb, nt, ios, isym, ierr, dum1,dum2,dum3
LOGICAL :: magnetic_sym, lvalid_input
TYPE ( output_type) :: output_obj
TYPE (parallel_info_type) :: parinfo_obj
@ -203,9 +212,14 @@ SUBROUTINE read_xml_file ( wfc_is_collected )
tau(:,1:nat) = tau(:,1:nat)/alat
CALL at2celldm (ibrav,alat,at(:,1),at(:,2),at(:,3),celldm)
CALL volume (alat,at(:,1),at(:,2),at(:,3),omega)
CALL recips( at(1,1), at(1,2), at(1,3), bg(1,1), bg(1,2), bg(1,3) )
!
CALL readschema_planewaves( output_obj%basis_set)
CALL qexsd_copy_basis_set ( output_obj%basis_set, gamma_only, ecutwfc,&
ecutrho, dffts%nr1,dffts%nr2,dffts%nr3, dfftp%nr1,dfftp%nr2,dfftp%nr3, &
dum1,dum2,dum3, ngm_g, ngms_g, npwx, bg(:,1), bg(:,2), bg(:,3) )
ecutwfc = ecutwfc*e2
ecutrho = ecutrho*e2
dual = ecutrho/ecutwfc
!
CALL readschema_spin( output_obj%magnetization )
CALL readschema_magnetization ( output_obj%band_structure, &
output_obj%atomic_species, output_obj%magnetization )
@ -236,7 +250,8 @@ SUBROUTINE read_xml_file ( wfc_is_collected )
IF ( output_obj%dft%hybrid_ispresent ) THEN
CALL readschema_exx ( output_obj%dft%hybrid )
END IF
CALL readschema_algo(output_obj%algorithmic_info )
CALL qexsd_copy_algorithmic_info ( output_obj%algorithmic_info, &
real_space, tqr, okvan, okpaw )
!
! ... xml data no longer needed, can be discarded
!