mirror of https://gitlab.com/QEF/q-e.git
some modif, now neb reads its own namelist ... working apart tcpu.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7111 c92efa57-630b-4861-b058-cf58834340f0
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@ -23,7 +23,8 @@ path_formats.o \
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path_io_routines.o \
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path_opt_routines.o \
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path_reparametrisation.o \
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path_variables.o
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path_variables.o \
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set_defaults.o
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QEMODS=../Modules/libqemod.a
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PWOBJS= ../PW/libpw.a
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1419
NEB/input.f90
1419
NEB/input.f90
File diff suppressed because it is too large
Load Diff
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@ -33,37 +33,22 @@ compute_scf.o : ../PW/pwcom.o
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compute_scf.o : path_formats.o
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compute_scf.o : path_io_routines.o
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compute_scf.o : path_variables.o
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input.o : ../EE/ee_mod.o
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input.o : ../Modules/bfgs_module.o
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input.o : ../Modules/cell_base.o
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input.o : ../Modules/constants.o
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input.o : ../Modules/constraints_module.o
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input.o : ../Modules/control_flags.o
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input.o : ../Modules/funct.o
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input.o : ../Modules/input_parameters.o
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input.o : ../Modules/io_files.o
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input.o : ../Modules/io_global.o
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input.o : ../Modules/ions_base.o
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input.o : ../Modules/kind.o
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input.o : ../Modules/mm_dispersion.o
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input.o : ../Modules/mp.o
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input.o : ../Modules/mp_global.o
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input.o : ../Modules/printout_base.o
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input.o : ../Modules/read_namelists.o
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input.o : ../Modules/read_xml.o
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input.o : ../Modules/wannier_new.o
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input.o : ../Modules/wrappers.o
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input.o : ../Modules/xml_io_base.o
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input.o : ../PW/a2fmod.o
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input.o : ../PW/dynamics_module.o
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input.o : ../PW/exx.o
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input.o : ../PW/martyna_tuckerman.o
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input.o : ../PW/ms2.o
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input.o : ../PW/noncol.o
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input.o : ../PW/pw_restart.o
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input.o : ../PW/pwcom.o
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input.o : ../PW/realus.o
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input.o : ../PW/symm_base.o
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input.o : ../iotk/src/iotk_module.o
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input.o : path_variables.o
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path_base.o : ../Modules/basic_algebra_routines.o
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@ -119,6 +104,8 @@ path_reparametrisation.o : ../Modules/mp.o
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path_reparametrisation.o : ../Modules/splinelib.o
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path_reparametrisation.o : path_variables.o
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path_variables.o : ../Modules/kind.o
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set_defaults.o : ../Modules/control_flags.o
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set_defaults.o : ../Modules/input_parameters.o
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stop_run.o : ../Modules/constraints_module.o
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stop_run.o : ../Modules/control_flags.o
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stop_run.o : ../Modules/environment.o
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@ -136,8 +123,11 @@ string_methods.o : ../Modules/environment.o
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string_methods.o : ../Modules/image_io_routines.o
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string_methods.o : ../Modules/io_global.o
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string_methods.o : ../Modules/mp_global.o
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string_methods.o : ../Modules/open_close_input_file_interf.o
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string_methods.o : ../Modules/parameters.o
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string_methods.o : ../PW/ms2.o
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string_methods.o : ../Modules/read_namelists.o
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string_methods.o : ../Modules/read_xml.o
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string_methods.o : ../iotk/src/iotk_module.o
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string_methods.o : path_base.o
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string_methods.o : path_io_routines.o
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string_methods.o : path_variables.o
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@ -11,7 +11,7 @@ PROGRAM sm
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!
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! ... Plane Wave Self-Consistent Field code
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!
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USE io_global, ONLY : stdout, ionode
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USE io_global, ONLY : stdout, ionode, ionode_id
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USE parameters, ONLY : ntypx, npk, lmaxx
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USE control_flags, ONLY : conv_elec, conv_ions, lpath, gamma_only
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USE environment, ONLY : environment_start
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@ -20,16 +20,20 @@ PROGRAM sm
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USE path_base, ONLY : initialize_path, search_mep
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USE path_io_routines, ONLY : path_summary
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USE image_io_routines, ONLY : io_image_start
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USE mp_global, ONLY : mp_startup
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#if defined(__MS2)
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USE ms2, ONLY : MS2_enabled, &
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ms2_initialization, &
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set_positions, return_forces
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#endif
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USE mp_global, ONLY : mp_startup, mp_bcast
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USE read_namelists_module, ONLY : read_namelists
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!
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USE iotk_module, ONLY : iotk_attlenx
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USE open_close_input_file_interf, ONLY : open_input_file, close_input_file
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USE read_xml_module, ONLY : read_xml
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!
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IMPLICIT NONE
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!
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!
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LOGICAL :: xmlinput = .false.
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CHARACTER (len=iotk_attlenx) :: attr
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!
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!
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#ifdef __PARA
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CALL mp_startup ( )
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#endif
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@ -46,12 +50,48 @@ PROGRAM sm
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!
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END IF
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!
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write(0,*) "before ioneb"
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CALL ioneb()
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write(0,*) "after ioneb"
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! INPUT RELATED
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!
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IF ( gamma_only ) WRITE( UNIT = stdout, &
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& FMT = '(/,5X,"gamma-point specific algorithms are used")' )
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! ... open input file
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!
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IF( ionode ) CALL open_input_file(xmlinput,attr)
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!
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! bcast of xmlinput and attr needs to be done
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! because is only the open statement inside
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! read_cards and read_namelist (in Modules) that has
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! if(ionode) !!! in future call read_cards_pw, call read_namelis
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! call read_xml should be done only by ionode. bcast is already done
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! inside read_cards and read_namelist.
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!
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call mp_bcast(xmlinput,ionode_id)
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call mp_bcast(attr,ionode_id)
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!
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write(0,*) "xmlinput: ", xmlinput
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IF( xmlinput ) THEN
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CALL read_xml( 'PW', attr )
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write(0,*) "check 2"
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ELSE
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CALL read_namelists('SM')
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write(0,*) "check 2"
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ENDIF
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!
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CALL set_defaults()
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write(0,*) "check 3"
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!
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CALL iosys(xmlinput,attr)
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write(0,*) "check 4"
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!
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!
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CALL ioneb(xmlinput,attr)
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write(0,*) "check 5"
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! ... close_input_file(xmlinput)
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!
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IF( ionode ) CALL close_input_file(xmlinput)
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!
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! END INPUT RELATED
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!
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write(0,*) "after ioneb"
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!
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CALL check_stop_init()
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!
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