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Commit 7af12dc9 authored by Marco Govoni's avatar Marco Govoni
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Testing new fetch_input

parent 3af78c01
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Tools/fetch_input.f90
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!
! Copyright (C) 2015-2017 M. Govoni
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! GNU General Public License. See the file License
! in the root directory of the present distribution,
! or http://www.gnu.org/copyleft/gpl.txt .
!
......@@ -264,7 +264,7 @@ SUBROUTINE fetch_input( num_drivers, driver, verbose )
CALL mp_bcast(qe_prefix,root,world_comm)
prefix=qe_prefix
CALL mp_bcast(west_prefix,root,world_comm)
tmp_dir = trimcheck (outdir)
tmp_dir = trimcheck (TRIM(ADJUSTL(outdir)))
CALL mp_bcast(tmp_dir,root,world_comm)
!
ENDIF
......@@ -595,3 +595,320 @@ SUBROUTINE add_intput_parameters_to_json_file( num_drivers, driver, json )
ENDIF
!
END SUBROUTINE
SUBROUTINE fetch_input1( num_drivers, driver, verbose )
!
USE west_version, ONLY : start_forpy, end_forpy
USE io_push, ONLY : io_push_title,io_push_value,io_push_bar,io_push_es0,io_push_c512
USE forpy_mod, ONLY: call_py, call_py_noret, import_py, module_py
USE forpy_mod, ONLY: tuple, tuple_create
USE forpy_mod, ONLY: dict, dict_create
USE forpy_mod, ONLY: list, list_create
USE forpy_mod, ONLY: object, cast
USE forpy_mod, ONLY : exception_matches, KeyError, err_clear, err_print
USE westcom
USE io_files, ONLY : tmp_dir, prefix
USE io_global, ONLY : stdout
USE mp, ONLY : mp_bcast
USE mp_world, ONLY : mpime,root,world_comm
USE mp_global, ONLY : nimage
USE gvect, ONLY : ecutrho
USE start_k, ONLY : nk1, nk2, nk3
USE control_flags, ONLY : gamma_only
USE json_module, ONLY : json_file
!
IMPLICIT NONE
!
! I/O
!
INTEGER, INTENT(IN) :: num_drivers
INTEGER, INTENT(IN) :: driver(num_drivers)
LOGICAL, INTENT(IN) :: verbose
!
INTEGER :: IERR
TYPE(tuple) :: args
TYPE(dict) :: kwargs
TYPE(module_py) :: pymod
TYPE(object) :: return_obj, tmp_obj
TYPE(dict) :: return_dict
TYPE(list) :: tmp_list
INTEGER :: list_len
INTEGER :: i
INTEGER :: nq
INTEGER :: numsp
CHARACTER(LEN=512), EXTERNAL :: trimcheck
CHARACTER(LEN=:),ALLOCATABLE :: cvalue
TYPE(json_file) :: json
INTEGER :: iunit
!
CALL start_clock('fetch_input')
!
IF ( mpime==root ) THEN
!
!CALL start_forpy()
!
IERR = import_py(pymod, "fetch_input")
!
IF ( ANY(driver(:)==1) ) THEN
!
IERR = tuple_create(args, 1)
IERR = args%setitem(0, TRIM(ADJUSTL(main_input_file)) )
IERR = dict_create(kwargs)
!
IERR = call_py(return_obj, pymod, "read_input_west", args, kwargs)
IERR = cast(return_dict, return_obj)
!
CALL args%destroy
CALL kwargs%destroy
CALL return_obj%destroy
!
IERR = return_dict%getitem(cvalue, "qe_prefix"); qe_prefix = TRIM(ADJUSTL(cvalue))
IERR = return_dict%getitem(cvalue, "west_prefix"); west_prefix = TRIM(ADJUSTL(cvalue))
IERR = return_dict%getitem(cvalue, "outdir"); outdir = TRIM(ADJUSTL(cvalue))
!
CALL return_dict%destroy
!
ENDIF
!
IF ( ANY(driver(:)==2) ) THEN
!
IF ( gamma_only ) THEN
nq = 1
ELSE
nq = nk1*nk2*nk3
ENDIF
!
IERR = tuple_create(args, 2)
IERR = args%setitem(0, TRIM(ADJUSTL(main_input_file)) )
IERR = args%setitem(1, nq )
IERR = dict_create(kwargs)
!
IERR = call_py(return_obj, pymod, "read_wstat_control", args, kwargs)
IERR = cast(return_dict, return_obj)
!
CALL args%destroy
CALL kwargs%destroy
CALL return_obj%destroy
!
IERR = return_dict%getitem(cvalue, "wstat_calculation"); wstat_calculation = TRIM(ADJUSTL(cvalue))
IERR = return_dict%getitem(n_pdep_eigen, "n_pdep_eigen")
IERR = return_dict%getitem(n_pdep_times, "n_pdep_times")
IERR = return_dict%getitem(n_pdep_maxiter, "n_pdep_maxiter")
IERR = return_dict%getitem(n_dfpt_maxiter, "n_dfpt_maxiter")
IERR = return_dict%getitem(n_pdep_read_from_file, "n_pdep_read_from_file")
IERR = return_dict%getitem(trev_pdep, "trev_pdep")
IERR = return_dict%getitem(trev_pdep_rel, "trev_pdep_rel")
IERR = return_dict%getitem(tr2_dfpt, "tr2_dfpt")
IERR = return_dict%getitem(l_kinetic_only, "l_kinetic_only")
IERR = return_dict%getitem(l_minimize_exx_if_active, "l_minimize_exx_if_active")
IERR = return_dict%getitem(l_use_ecutrho, "l_use_ecutrho")
IERR = return_dict%getitem(tmp_obj, "qlist")
IERR = cast(tmp_list,tmp_obj)
IERR = tmp_list%len(list_len)
IF( ALLOCATED(qlist) ) DEALLOCATE(qlist)
ALLOCATE(qlist(list_len))
DO i = 0, list_len-1 ! Python indices start at 0
IERR = tmp_list%getitem(qlist(i+1), i) ! Fortran indices start at 1
ENDDO
!
CALL return_dict%destroy
CALL tmp_obj%destroy
CALL tmp_list%destroy
!
ENDIF
!
CALL pymod%destroy
!
IERR = import_py(pymod, "sys")
IERR = pymod%getattribute(return_obj, "stdout")
IERR = call_py_noret(return_obj, "flush")
!
CALL pymod%destroy
CALL return_obj%destroy
!CALL end_forpy()
!
ENDIF
!
! BCAST & CHECKS
!
IF ( ANY(driver(:)==1) ) THEN
!
CALL mp_bcast(qe_prefix,root,world_comm); prefix=qe_prefix
CALL mp_bcast(west_prefix,root,world_comm)
CALL mp_bcast(outdir,root,world_comm); tmp_dir = trimcheck (outdir)
!
ENDIF
!
IF ( ANY(driver(:)==2) ) THEN
!
CALL mp_bcast(wstat_calculation,root,world_comm)
CALL mp_bcast(n_pdep_eigen,root,world_comm)
CALL mp_bcast(n_pdep_times,root,world_comm)
CALL mp_bcast(n_pdep_maxiter,root,world_comm)
CALL mp_bcast(n_dfpt_maxiter,root,world_comm)
CALL mp_bcast(n_pdep_read_from_file,root,world_comm)
CALL mp_bcast(trev_pdep,root,world_comm)
CALL mp_bcast(trev_pdep_rel,root,world_comm)
CALL mp_bcast(tr2_dfpt,root,world_comm)
CALL mp_bcast(l_kinetic_only,root,world_comm)
CALL mp_bcast(l_minimize_exx_if_active,root,world_comm)
CALL mp_bcast(l_use_ecutrho,root,world_comm)
IF(mpime == root) nq = SIZE(qlist)
CALL mp_bcast(nq,root,world_comm)
IF(mpime /= root) THEN
IF( ALLOCATED(qlist) ) DEALLOCATE(qlist)
ALLOCATE(qlist(nq))
ENDIF
CALL mp_bcast(qlist,root,world_comm)
!
! CHECKS
!
SELECT CASE(wstat_calculation)
CASE('r','R','s','S')
CASE DEFAULT
CALL errore('fetch_input','Err: wstat_calculation /= S or R',1)
END SELECT
!
IF( n_pdep_times < 2 ) CALL errore('fetch_input','Err: n_pdep_times<2',1)
IF( n_pdep_eigen < 1 ) CALL errore('fetch_input','Err: n_pdep_eigen<1',1)
IF( n_pdep_eigen*n_pdep_times < nimage ) CALL errore('fetch_input','Err: n_pdep_eigen*n_pdep_times<nimage',1)
IF( n_pdep_maxiter < 1 ) CALL errore('fetch_input','Err: n_pdep_maxiter<1',1)
IF( n_dfpt_maxiter < 1 ) CALL errore('fetch_input','Err: n_dfpt_maxiter<1',1)
IF( n_pdep_read_from_file < 0 ) CALL errore('fetch_input','Err: n_pdep_read_from_file<0',1)
IF( n_pdep_read_from_file > n_pdep_eigen ) CALL errore('fetch_input','Err: n_pdep_read_from_file>n_pdep_eigen',1)
IF(tr2_dfpt<=0._DP) CALL errore('fetch_input','Err: tr2_dfpt<0.',1)
IF(trev_pdep<=0._DP) CALL errore('fetch_input','Err: trev_pdep<0.',1)
IF(trev_pdep_rel<=0._DP) CALL errore('fetch_input','Err: trev_pdep_rel<0.',1)
IF(gamma_only) THEN
IF (SIZE(qlist)/=1) CALL errore('fetch_input','Err: SIZE(qlist)/=1.',1)
ELSE
IF (SIZE(qlist)>nk1*nk2*nk3) CALL errore('fetch_input','Err: SIZE(qlist)>nk1*nk2*nk3.',1)
ENDIF
!
ENDIF
! OPEN(1000+mpime)
! WRITE(1000+mpime,*) driver, qe_prefix, west_prefix, outdir
! CLOSE(1000+mpime)
!
! REPORT
!
IF ( .TRUE. ) THEN
!
IF ( ANY(driver(:)==1) ) THEN
!
! REPORT
!
CALL io_push_title("I/O Summary : input_west")
!
numsp = 14
CALL io_push_c512('qe_prefix',qe_prefix,numsp)
CALL io_push_c512('west_prefix',west_prefix,numsp)
CALL io_push_c512('outdir',outdir,numsp)
!
CALL io_push_bar()
!
ENDIF
!
IF ( ANY(driver(:)==2) ) THEN
!
! REPORT
!
CALL io_push_title('I/O Summary : wstat_control')
!
numsp=30
CALL io_push_value('wstat_calculation',wstat_calculation,numsp)
CALL io_push_value('n_pdep_eigen',n_pdep_eigen,numsp)
CALL io_push_value('n_pdep_times',n_pdep_times,numsp)
CALL io_push_value('n_pdep_maxiter',n_pdep_maxiter,numsp)
CALL io_push_value('n_dfpt_maxiter',n_dfpt_maxiter,numsp)
CALL io_push_value('n_pdep_read_from_file',n_pdep_read_from_file,numsp)
CALL io_push_es0('trev_pdep',trev_pdep,numsp)
CALL io_push_es0('trev_pdep_rel',trev_pdep_rel,numsp)
CALL io_push_es0('tr2_dfpt',tr2_dfpt,numsp)
CALL io_push_value('l_kinetic_only',l_kinetic_only,numsp)
CALL io_push_value('l_minimize_exx_if_active',l_minimize_exx_if_active,numsp)
CALL io_push_value('l_use_ecutrho',l_use_ecutrho,numsp)
DO i = 1, SIZE(qlist)
CALL io_push_value('qlist',qlist(i),numsp)
ENDDO
!
CALL io_push_bar()
!
ENDIF
!
IF ( ANY(driver(:)==3) ) THEN
!
! REPORT
!
CALL io_push_title('I/O Summary : wfreq_control')
!
numsp=40
CALL io_push_value('wfreq_calculation',wfreq_calculation,numsp)
CALL io_push_value('n_pdep_eigen_to_use',n_pdep_eigen_to_use,numsp)
CALL io_push_value('qp_bandrange(1)',qp_bandrange(1),numsp)
CALL io_push_value('qp_bandrange(2)',qp_bandrange(2),numsp)
CALL io_push_value('macropol_calculation',macropol_calculation,numsp)
CALL io_push_value('n_lanczos',n_lanczos,numsp)
CALL io_push_value('n_imfreq',n_imfreq,numsp)
CALL io_push_value('n_refreq',n_refreq,numsp)
CALL io_push_value('ecut_imfreq [Ry]',ecut_imfreq,numsp)
CALL io_push_value('ecut_refreq [Ry]',ecut_refreq,numsp)
CALL io_push_value('wfreq_eta [Ry]',wfreq_eta,numsp)
CALL io_push_value('n_secant_maxiter',n_secant_maxiter,numsp)
CALL io_push_value('trev_secant [Ry]',trev_secant,numsp)
CALL io_push_value('l_enable_lanczos',l_enable_lanczos,numsp)
CALL io_push_value('l_enable_gwetot',l_enable_gwetot,numsp)
CALL io_push_value('o_restart_time [min]',o_restart_time,numsp)
CALL io_push_value('ecut_spectralf(1) [Ry]',ecut_spectralf(1),numsp)
CALL io_push_value('ecut_spectralf(2) [Ry]',ecut_spectralf(2),numsp)
CALL io_push_value('n_spectralf',n_spectralf,numsp)
!
CALL io_push_bar()
!
ENDIF
!
IF ( ANY(driver(:)==4) ) THEN
!
! REPORT
!
CALL io_push_title('I/O Summary : westpp_control')
!
numsp=40
CALL io_push_value('westpp_calculation',westpp_calculation,numsp)
CALL io_push_value('westpp_range(1)',westpp_range(1),numsp)
CALL io_push_value('westpp_range(2)',westpp_range(2),numsp)
CALL io_push_value('westpp_format',westpp_format,numsp)
CALL io_push_value('westpp_sign',westpp_sign,numsp)
CALL io_push_value('westpp_n_pdep_eigen_to_use',westpp_n_pdep_eigen_to_use,numsp)
CALL io_push_value('westpp_r0(1)',westpp_r0(1),numsp)
CALL io_push_value('westpp_r0(2)',westpp_r0(2),numsp)
CALL io_push_value('westpp_r0(3)',westpp_r0(3),numsp)
CALL io_push_value('westpp_nr',westpp_nr,numsp)
CALL io_push_value('westpp_rmax',westpp_rmax,numsp)
CALL io_push_value('westpp_epsinfty',westpp_epsinfty,numsp)
!
CALL io_push_bar()
!
ENDIF
!
IF( mpime == root ) THEN
!
CALL json%initialize()
CALL json%load_file(filename=TRIM(logfile))
!
CALL add_intput_parameters_to_json_file( num_drivers, driver, json )
!
OPEN( NEWUNIT=iunit, FILE=TRIM(logfile) )
CALL json%print_file( iunit )
CLOSE( iunit )
CALL json%destroy()
!
ENDIF
!
ENDIF
!
CALL stop_clock('fetch_input')
!
END SUBROUTINE
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