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Merge branch 'master' into 'develop' 

Cleanup

See merge request QEF/q-e!437
This commit is contained in:
giannozz 2019-05-11 06:45:21 +00:00
parent 9c72dfdef7 dab13dd4d7
commit 3301265d42
9 changed files with 43 additions and 49 deletions
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2
CPV/src/cp_restart_new.f90
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@ -1073,7 +1073,7 @@ MODULE cp_restart_new
Hubbard_l(isp ) = 3
CASE default
IF (Hubbard_U(isp)/=0) &
CALL errore ("pw_readschema:", "unrecognized label for Hubbard "//label, 1 )
CALL errore ("qexsd_copy_dft:", "unrecognized label for Hubbard "//label, 1 )
END SELECT
EXIT loop_on_speciesU
END IF

1
PP/src/vasp_xml_module.f90
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@ -119,7 +119,6 @@ SUBROUTINE readxmlfile_vasp(iexch,icorr,igcx,igcc,inlc,ierr)
USE io_files, ONLY : tmp_dir, prefix, iunpun, nwordwfc, iunwfc
USE io_global, ONLY : stdout
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, parallel_info_type, general_info_type, input_type
USE qes_libs_module, ONLY : qes_reset
USE io_rho_xml, ONLY : read_scf

8
PW/src/punch.f90
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@ -17,7 +17,8 @@ SUBROUTINE punch( what )
! for nks=1, wavefunctions in plain binary format
! (see why in comments below)
! ... (for intermediate or incomplete results)
! ... what = 'init-config' write xml data file only excluding final results
! ... what = 'config-nowf' write xml data file iand charge density only
! ... what = 'config-init' write xml data file only excluding final results
! ... (for dry run, can be called at early stages)
!
USE io_global, ONLY : stdout, ionode
@ -43,7 +44,7 @@ SUBROUTINE punch( what )
!
CHARACTER(LEN=*), INTENT(IN) :: what
!
LOGICAL :: exst, wf_collect
LOGICAL :: exst, only_init, wf_collect
CHARACTER(LEN=320) :: cp_source, cp_dest
INTEGER :: cp_status, nt, inlc
!
@ -63,7 +64,8 @@ SUBROUTINE punch( what )
! ... wf_collect keeps track whether wfcs are written in portable format
!
wf_collect = ( TRIM(what) == 'all' )
CALL pw_write_schema( what, wf_collect )
only_init = ( TRIM(what) == 'config-init' )
CALL pw_write_schema( only_init, wf_collect )
!
! ... charge density - also writes rho%ns if lda+U and rho%bec if PAW
! ... do not overwrite the scf charge density with a non-scf one

28
PW/src/pw_restart_new.f90
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@ -39,15 +39,16 @@ MODULE pw_restart_new
CHARACTER(LEN=6), EXTERNAL :: int_to_char
PRIVATE
PUBLIC :: pw_write_schema, pw_write_binaries, &
pw_readschema_file, init_vars_from_schema, read_collected_to_evc
pw_read_schema, init_vars_from_schema, read_collected_to_evc
!
CONTAINS
!------------------------------------------------------------------------
SUBROUTINE pw_write_schema( what, wf_collect )
SUBROUTINE pw_write_schema( only_init, wf_collect )
!------------------------------------------------------------------------
!
! what = 'init-config': write only variables that are known after the
! initial steps of initialization (e.g. structure)
! only_init = T write only variables that are known after the
! initial steps of initialization (e.g. structure)
! = F write the complete xml file
! wf_collect = T if final wavefunctions in portable format are written,
! F if wavefunctions are either not written or are written
! in binary non-portable form (for checkpointing)
@ -139,8 +140,7 @@ MODULE pw_restart_new
!
IMPLICIT NONE
!
CHARACTER(LEN=*), INTENT(IN) :: what
LOGICAL, INTENT(IN) :: wf_collect
LOGICAL, INTENT(IN) :: only_init, wf_collect
!
CHARACTER(LEN=20) :: dft_name
CHARACTER(LEN=256) :: dirname
@ -489,7 +489,7 @@ MODULE pw_restart_new
!
! skip if not yet computed
!
IF ( TRIM(what) == "init-config" ) GO TO 10
IF ( only_init ) GO TO 10
!
IF ( .NOT. ( lgauss .OR. ltetra )) THEN
occupations_are_fixed = .TRUE.
@ -904,7 +904,7 @@ MODULE pw_restart_new
END SUBROUTINE gk_l2gmap_kdip
!------------------------------------------------------------------------
SUBROUTINE pw_readschema_file(ierr, restart_output, restart_parallel_info, restart_general_info, &
SUBROUTINE pw_read_schema(ierr, restart_output, restart_parallel_info, restart_general_info, &
prev_input)
!------------------------------------------------------------------------
USE qes_types_module, ONLY : input_type, output_type, general_info_type, parallel_info_type
@ -988,7 +988,7 @@ MODULE pw_restart_new
ierr = 5
END IF
IF ( ierr /= 0 ) THEN
CALL infomsg ('pw_readschema_file',&
CALL infomsg ('pw_read_schema',&
'failed retrieving input info from xml file, please check it')
IF ( TRIM(prev_input%tagname) == 'input' ) CALL qes_reset (prev_input)
ierr = 0
@ -997,9 +997,9 @@ MODULE pw_restart_new
!
CALL destroy(root)
100 CALL errore('pw_readschemafile',TRIM(errmsg),ierr)
100 CALL errore('pw_read_schema',TRIM(errmsg),ierr)
!
END SUBROUTINE pw_readschema_file
END SUBROUTINE pw_read_schema
!
!------------------------------------------------------------------------
SUBROUTINE init_vars_from_schema( what, ierr, output_obj, par_info, gen_info, input_obj )
@ -1657,7 +1657,7 @@ MODULE pw_restart_new
Hubbard_l(isp ) = 3
CASE default
IF (Hubbard_U(isp)/=0) &
CALL errore ("pw_readschema:", "unrecognized label for Hubbard "//label, 1 )
CALL errore ("readschema_xc:", "unrecognized label for Hubbard "//label, 1 )
END SELECT
EXIT loop_on_speciesU
END IF
@ -1871,13 +1871,13 @@ MODULE pw_restart_new
END IF
END DO
ELSE
CALL infomsg ( "pw_readschema: ", &
CALL infomsg ( "readschema_bz: ", &
"actual number of start kpoint not equal to nks_start, set nks_start=0")
nks_start = 0
END IF
END IF
ELSE
CALL errore ("pw_readschema: ", &
CALL errore ("readschema_bz: ", &
" no information found for initializing brillouin zone information", 1)
END IF
!

4
PW/src/read_conf_from_file.f90
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@ -14,7 +14,7 @@ FUNCTION read_config_from_file(nat, at_old, omega_old, lmovecell, at, bg, &
USE kinds, ONLY : DP
USE io_global, ONLY : stdout
USE io_files, ONLY : tmp_dir, prefix, postfix
USE pw_restart_new, ONLY : pw_readschema_file, init_vars_from_schema
USE pw_restart_new, ONLY : pw_read_schema, init_vars_from_schema
USE qes_types_module, ONLY : output_type, parallel_info_type, general_info_type
USE qes_libs_module, ONLY : qes_reset
!
@ -37,7 +37,7 @@ FUNCTION read_config_from_file(nat, at_old, omega_old, lmovecell, at, bg, &
!
! ... check if restart file is present, if yes read config parameters
!
CALL pw_readschema_file ( ierr, output_obj, parinfo_obj, geninfo_obj)
CALL pw_read_schema ( ierr, output_obj, parinfo_obj, geninfo_obj)
IF (ierr == 0 ) THEN
CALL init_vars_from_schema ( 'config', ierr, output_obj, parinfo_obj, geninfo_obj )
CALL qes_reset (output_obj)

6
PW/src/read_file_new.f90
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@ -117,7 +117,7 @@ SUBROUTINE read_xml_file ( wfc_is_collected )
USE scf, ONLY : rho, rho_core, rhog_core, v
USE vlocal, ONLY : strf
USE io_files, ONLY : tmp_dir, prefix, iunpun, nwordwfc, iunwfc
USE pw_restart_new, ONLY : pw_readschema_file, init_vars_from_schema
USE pw_restart_new, ONLY : pw_read_schema, init_vars_from_schema
USE qes_types_module, ONLY : output_type, parallel_info_type, &
general_info_type, input_type
USE qes_libs_module, ONLY : qes_reset
@ -159,7 +159,7 @@ SUBROUTINE read_xml_file ( wfc_is_collected )
!
#if defined(__BEOWULF)
IF (ionode) THEN
CALL pw_readschema_file ( ierr, output_obj, parinfo_obj, geninfo_obj, input_obj)
CALL pw_read_schema ( ierr, output_obj, parinfo_obj, geninfo_obj, input_obj)
IF ( ierr /= 0 ) CALL errore ( 'read_schema', 'unable to read xml file', ierr )
END IF
CALL qes_bcast(output_obj, ionode_id, intra_image_comm)
@ -167,7 +167,7 @@ SUBROUTINE read_xml_file ( wfc_is_collected )
CALL qes_bcast(geninfo_obj, ionode_id, intra_image_comm)
CALL qes_bcast(input_obj, ionode_id, intra_image_comm)
#else
CALL pw_readschema_file ( ierr, output_obj, parinfo_obj, geninfo_obj, input_obj)
CALL pw_read_schema ( ierr, output_obj, parinfo_obj, geninfo_obj, input_obj)
IF ( ierr /= 0 ) CALL errore ( 'read_schema', 'unable to read xml file', ierr )
#endif
wfc_is_collected = output_obj%band_structure%wf_collected

4
PW/src/run_pwscf.f90
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@ -108,7 +108,7 @@ SUBROUTINE run_pwscf ( exit_status )
CALL summary()
CALL memory_report()
CALL qexsd_set_status(255)
CALL punch( 'init-config' )
CALL punch( 'config-init' )
exit_status = 255
RETURN
ENDIF
@ -185,7 +185,7 @@ SUBROUTINE run_pwscf ( exit_status )
!
IF ( idone <= nstep .AND. .NOT. conv_ions ) THEN
CALL qexsd_set_status(255)
CALL punch( 'config' )
CALL punch( 'config-nowf' )
END IF
!
IF (dft_is_hybrid() ) CALL stop_exx()

35
PW/src/setup.f90
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@ -77,7 +77,7 @@ SUBROUTINE setup()
USE noncollin_module, ONLY : noncolin, npol, m_loc, i_cons, &
angle1, angle2, bfield, ux, nspin_lsda, &
nspin_gga, nspin_mag
USE pw_restart_new, ONLY : pw_readschema_file, init_vars_from_schema
USE pw_restart_new, ONLY : pw_read_schema, init_vars_from_schema
USE qes_libs_module, ONLY : qes_reset
USE qes_types_module, ONLY : output_type, parallel_info_type, general_info_type
USE exx, ONLY : ecutfock, nbndproj
@ -162,12 +162,19 @@ SUBROUTINE setup()
nelec = ionic_charge - tot_charge
!
IF ( lbands .OR. ( (lfcpopt .OR. lfcpdyn ) .AND. restart )) THEN
CALL pw_readschema_file( ierr , output_obj, parinfo_obj, geninfo_obj )
END IF
!
!
!
! ... in these cases, we need to read the Fermi energy
!
CALL pw_read_schema( ierr , output_obj, parinfo_obj, geninfo_obj )
CALL init_vars_from_schema( 'ef', ierr , output_obj, parinfo_obj, geninfo_obj)
CALL errore( 'setup ', 'problem reading ef from file ' // &
& TRIM( tmp_dir ) // TRIM( prefix ) // '.save', ierr )
CALL qes_reset ( output_obj )
CALL qes_reset ( parinfo_obj )
CALL qes_reset ( geninfo_obj )
!
END IF
IF ( (lfcpopt .OR. lfcpdyn) .AND. restart ) THEN
CALL init_vars_from_schema( 'ef', ierr, output_obj, parinfo_obj, geninfo_obj)
tot_charge = ionic_charge - nelec
END IF
!
@ -548,15 +555,7 @@ SUBROUTINE setup()
.AND. .NOT. ( calc == 'mm' .OR. calc == 'nm' ) ) &
CALL infomsg( 'setup', 'Dynamics, you should have no symmetries' )
!
IF ( lbands ) THEN
!
! ... if calculating bands, we read the Fermi energy
!
CALL init_vars_from_schema( 'ef', ierr , output_obj, parinfo_obj, geninfo_obj)
CALL errore( 'setup ', 'problem reading ef from file ' // &
& TRIM( tmp_dir ) // TRIM( prefix ) // '.save', ierr )
!
ELSE IF ( ltetra ) THEN
IF ( ltetra ) THEN
!
! ... Calculate quantities used in tetrahedra method
!
@ -571,12 +570,6 @@ SUBROUTINE setup()
END IF
!
END IF
IF ( lbands .OR. ( (lfcpopt .OR. lfcpdyn ) .AND. restart ) ) THEN
CALL qes_reset ( output_obj )
CALL qes_reset ( parinfo_obj )
CALL qes_reset ( geninfo_obj )
END IF
!
!
IF ( lsda ) THEN
!

4
PW/src/wfcinit.f90
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@ -29,7 +29,7 @@ SUBROUTINE wfcinit()
USE wavefunctions, ONLY : evc
USE wvfct, ONLY : nbnd, npwx, current_k
USE wannier_new, ONLY : use_wannier
USE pw_restart_new, ONLY : pw_readschema_file, read_collected_to_evc
USE pw_restart_new, ONLY : pw_read_schema, read_collected_to_evc
USE qes_types_module, ONLY : output_type
USE qes_libs_module, ONLY : qes_reset
!
@ -54,7 +54,7 @@ SUBROUTINE wfcinit()
CALL open_buffer( iunwfc, 'wfc', nwordwfc, io_level, exst_mem, exst_file )
!
IF ( TRIM(starting_wfc) == 'file') THEN
CALL pw_readschema_file(IERR = ierr, RESTART_OUTPUT = output_obj )
CALL pw_read_schema(IERR = ierr, RESTART_OUTPUT = output_obj )
IF ( ierr == 0 ) THEN
twfcollect_file = output_obj%band_structure%wf_collected
dirname = TRIM( tmp_dir ) // TRIM( prefix ) // postfix