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

NEB/Makefile

@@ -23,7 +23,8 @@ path_formats.o \
 path_io_routines.o \
 path_opt_routines.o \
 path_reparametrisation.o \
-path_variables.o
+path_variables.o \
+set_defaults.o 
 
 QEMODS=../Modules/libqemod.a
 PWOBJS= ../PW/libpw.a

NEB/make.depend

@@ -33,37 +33,22 @@ compute_scf.o : ../PW/pwcom.o
 compute_scf.o : path_formats.o
 compute_scf.o : path_io_routines.o
 compute_scf.o : path_variables.o
-input.o : ../EE/ee_mod.o
-input.o : ../Modules/bfgs_module.o
 input.o : ../Modules/cell_base.o
 input.o : ../Modules/constants.o
-input.o : ../Modules/constraints_module.o
 input.o : ../Modules/control_flags.o
-input.o : ../Modules/funct.o
 input.o : ../Modules/input_parameters.o
 input.o : ../Modules/io_files.o
 input.o : ../Modules/io_global.o
 input.o : ../Modules/ions_base.o
 input.o : ../Modules/kind.o
-input.o : ../Modules/mm_dispersion.o
 input.o : ../Modules/mp.o
 input.o : ../Modules/mp_global.o
-input.o : ../Modules/printout_base.o
 input.o : ../Modules/read_namelists.o
 input.o : ../Modules/read_xml.o
-input.o : ../Modules/wannier_new.o
 input.o : ../Modules/wrappers.o
 input.o : ../Modules/xml_io_base.o
-input.o : ../PW/a2fmod.o
-input.o : ../PW/dynamics_module.o
-input.o : ../PW/exx.o
-input.o : ../PW/martyna_tuckerman.o
-input.o : ../PW/ms2.o
-input.o : ../PW/noncol.o
 input.o : ../PW/pw_restart.o
 input.o : ../PW/pwcom.o
-input.o : ../PW/realus.o
-input.o : ../PW/symm_base.o
 input.o : ../iotk/src/iotk_module.o
 input.o : path_variables.o
 path_base.o : ../Modules/basic_algebra_routines.o
@@ -119,6 +104,8 @@ path_reparametrisation.o : ../Modules/mp.o
 path_reparametrisation.o : ../Modules/splinelib.o
 path_reparametrisation.o : path_variables.o
 path_variables.o : ../Modules/kind.o
+set_defaults.o : ../Modules/control_flags.o
+set_defaults.o : ../Modules/input_parameters.o
 stop_run.o : ../Modules/constraints_module.o
 stop_run.o : ../Modules/control_flags.o
 stop_run.o : ../Modules/environment.o
@@ -136,8 +123,11 @@ string_methods.o : ../Modules/environment.o
 string_methods.o : ../Modules/image_io_routines.o
 string_methods.o : ../Modules/io_global.o
 string_methods.o : ../Modules/mp_global.o
+string_methods.o : ../Modules/open_close_input_file_interf.o
 string_methods.o : ../Modules/parameters.o
-string_methods.o : ../PW/ms2.o
+string_methods.o : ../Modules/read_namelists.o
+string_methods.o : ../Modules/read_xml.o
+string_methods.o : ../iotk/src/iotk_module.o
 string_methods.o : path_base.o
 string_methods.o : path_io_routines.o
 string_methods.o : path_variables.o

NEB/string_methods.f90

@@ -11,7 +11,7 @@ PROGRAM sm
   !
   ! ... Plane Wave Self-Consistent Field code 
   !
-  USE io_global,        ONLY : stdout, ionode
+  USE io_global,        ONLY : stdout, ionode, ionode_id
   USE parameters,       ONLY : ntypx, npk, lmaxx
   USE control_flags,    ONLY : conv_elec, conv_ions, lpath, gamma_only
   USE environment,      ONLY : environment_start
@@ -20,16 +20,20 @@ PROGRAM sm
   USE path_base,        ONLY : initialize_path, search_mep
   USE path_io_routines, ONLY : path_summary
   USE image_io_routines, ONLY : io_image_start
-  USE mp_global,        ONLY : mp_startup
-#if defined(__MS2)
-  USE ms2,              ONLY : MS2_enabled,                 &
-                               ms2_initialization,    &
-                               set_positions, return_forces
-#endif
+  USE mp_global,        ONLY : mp_startup, mp_bcast
+  USE read_namelists_module, ONLY : read_namelists
+  !
+  USE iotk_module,           ONLY : iotk_attlenx
+  USE open_close_input_file_interf, ONLY : open_input_file, close_input_file
+  USE read_xml_module,       ONLY : read_xml
   !
   IMPLICIT NONE
   !
   !
+  LOGICAL :: xmlinput = .false.
+  CHARACTER (len=iotk_attlenx) :: attr
+  !
+  !
 #ifdef __PARA
   CALL mp_startup ( )
 #endif
@@ -46,12 +50,48 @@ PROGRAM sm
      !
   END IF   
   !
-write(0,*) "before ioneb" 
-  CALL ioneb()
-write(0,*) "after ioneb"
+  ! INPUT RELATED
   !
-  IF ( gamma_only ) WRITE( UNIT = stdout, &
-     & FMT = '(/,5X,"gamma-point specific algorithms are used")' )
+  ! ... open input file
+  !
+  IF( ionode ) CALL open_input_file(xmlinput,attr)
+  !
+  ! bcast of xmlinput and attr needs to be done
+  ! because is only the open statement inside
+  ! read_cards and read_namelist (in Modules) that has
+  ! if(ionode) !!! in future call read_cards_pw, call read_namelis
+  ! call read_xml should be done only by ionode. bcast is already done
+  ! inside read_cards and read_namelist.
+  !
+  call mp_bcast(xmlinput,ionode_id)
+  call mp_bcast(attr,ionode_id)
+  !
+write(0,*) "xmlinput: ", xmlinput
+  IF( xmlinput ) THEN
+    CALL read_xml( 'PW', attr )
+write(0,*) "check 2"
+  ELSE 
+    CALL read_namelists('SM')
+write(0,*) "check 2"
+  ENDIF
+  !
+  CALL set_defaults()
+write(0,*) "check 3"
+  !
+  CALL iosys(xmlinput,attr)
+write(0,*) "check 4"
+  !
+  !
+  CALL ioneb(xmlinput,attr)
+write(0,*) "check 5"
+
+  ! ... close_input_file(xmlinput)
+  !
+  IF( ionode ) CALL close_input_file(xmlinput)
+  !
+  ! END INPUT RELATED
+  !
+write(0,*) "after ioneb"
   !
   CALL check_stop_init()
   !