mirror of https://gitlab.com/QEF/q-e.git
150 lines
3.9 KiB
Fortran
150 lines
3.9 KiB
Fortran
!
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! Copyright (C) 2001-2006 Quantum-ESPRESSO group
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! This file is distributed under the terms of the
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! GNU General Public License. See the file `License'
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! in the root directory of the present distribution,
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! or http://www.gnu.org/copyleft/gpl.txt .
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!
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!----------------------------------------------------------------------------
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PROGRAM pwscf
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!----------------------------------------------------------------------------
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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 parameters, ONLY : ntypx, npk, lmaxx
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USE global_version, ONLY : version_number
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USE noncollin_module, ONLY : noncolin
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USE control_flags, ONLY : conv_elec, conv_ions, lpath, lmetadyn, &
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gamma_only
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USE io_files, ONLY : nd_nmbr
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USE ions_base, ONLY : tau
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USE path_variables, ONLY : conv_path
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USE check_stop, ONLY : check_stop_init
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USE path_base, ONLY : initialize_path, search_mep
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USE metadyn_base, ONLY : metadyn_init
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USE path_io_routines, ONLY : io_path_start, io_path_stop, path_summary
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USE mp_global, ONLY : nimage
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!
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IMPLICIT NONE
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!
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! ... local variables
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!
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CHARACTER (LEN=9) :: code = 'PWSCF'
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!
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#if defined __INTEL
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! ... Intel compilers v .ge.8 allocate a lot of stack space
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! ... Stack limit is often small, thus causing SIGSEGV and crash
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CALL remove_stack_limit ( )
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#endif
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!
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! ... use ".FALSE." to disable all clocks except the total cpu time clock
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! ... use ".TRUE." to enable clocks
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!
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CALL init_clocks( .TRUE. )
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CALL start_clock( code )
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!
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CALL startup( nd_nmbr, code, version_number )
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!
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#if defined (EXX)
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WRITE( UNIT = stdout, &
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& FMT = '(/,5X,"!!! EXPERIMENTAL VERSION WITH EXX STUFF !!!", &
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& /,5X,"!!! DO NOT USE IT FOR ANY PRODUCTION RUN !!!")' )
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#endif
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!
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IF ( ionode ) THEN
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!
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WRITE( UNIT = stdout, &
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FMT = '(/5X,"For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW")')
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!
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WRITE( unit = stdout, FMT = 9010 ) &
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ntypx, npk, lmaxx
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!
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END IF
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!
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CALL iosys()
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!
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CALL check_stop_init()
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!
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IF ( ionode .AND. gamma_only ) &
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WRITE( UNIT = stdout, &
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& FMT = '(/,5X,"gamma-point specific algorithms are used",/)' )
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!
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IF ( lpath ) THEN
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!
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CALL io_path_start()
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!
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CALL initialize_path()
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!
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CALL path_summary()
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!
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CALL search_mep()
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!
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CALL io_path_stop()
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!
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CALL stop_run( conv_path )
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!
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ELSE
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!
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IF ( lmetadyn ) THEN
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!
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! ... meta-dynamics
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!
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CALL metadyn_init( 'PW', tau )
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!
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CALL setup ()
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CALL init_run()
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!
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CALL metadyn()
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!
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ELSE
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!
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#if defined (EXX)
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if(nimage>1) CALL io_path_start()
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CALL exx_loop()
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if(nimage>1) CALL io_path_stop()
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#else
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!
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CALL setup ()
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CALL init_run()
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!
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main_loop: DO
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!
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! ... electronic self-consistentcy
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!
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CALL electrons()
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!
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IF ( .NOT. conv_elec ) CALL stop_run( conv_elec )
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!
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! ... if requested ions are moved
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!
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CALL ions()
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!
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! ... exit condition (ionic convergence) is checked here
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!
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IF ( conv_ions ) EXIT main_loop
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!
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! ... the ionic part of the hamiltonian is reinitialized
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!
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CALL hinit1()
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!
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END DO main_loop
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!
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#endif
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!
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END IF
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!
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CALL stop_run( conv_ions )
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!
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END IF
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!
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STOP
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!
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9010 FORMAT( /,5X,'Current dimensions of program pwscf are:', &
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& /,5X,'Max number of different atomic species (ntypx) = ',I2,&
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& /,5X,'Max number of k-points (npk) = ',I6,&
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& /,5X,'Max angular momentum in pseudopotentials (lmaxx) = ',i2)
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!
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END PROGRAM pwscf
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