mirror of https://gitlab.com/QEF/q-e.git
162 lines
4.1 KiB
Fortran
162 lines
4.1 KiB
Fortran
!
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! Copyright (C) 2002-2009 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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!----------------------------------------------------------------------------
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SUBROUTINE compute_scf( N_in, N_fin, stat )
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!----------------------------------------------------------------------------
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!
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! ... this subroutine is the main scf-driver for all "path" calculations
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! ... ( called by Modules/path_base.f90/born_oppenheimer() subroutine )
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!
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USE kinds, ONLY : DP
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USE ions_base, ONLY : nat, sort_tau, tau_srt, ind_srt, ityp, nsp
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USE control_flags, ONLY : conv_elec, ndr, nbeg, taurdr, &
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trane, ampre, nomore, tfor, isave
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USE cp_main_variables, ONLY : nfi
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USE io_files, ONLY : iunpath, iunexit, tmp_dir, prefix
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USE io_global, ONLY : stdout, ionode
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USE path_formats, ONLY : scf_fmt
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USE path_variables, ONLY : pos, pes, grad_pes, num_of_images, &
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dim1, pending_image, frozen
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USE check_stop, ONLY : check_stop_now
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USE xml_io_base, ONLY : check_restartfile
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USE input, ONLY : modules_setup
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!
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IMPLICIT NONE
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!
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INTEGER, INTENT(IN) :: N_in, N_fin
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LOGICAL, INTENT(OUT) :: stat
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!
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INTEGER :: image
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REAL(DP) :: tcpu
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CHARACTER(LEN=256) :: tmp_dir_saved
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LOGICAL :: opnd
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REAL(DP), ALLOCATABLE :: tau(:,:)
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REAL(DP), ALLOCATABLE :: fion(:,:)
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REAL(DP) :: etot
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!
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CHARACTER(LEN=6), EXTERNAL :: int_to_char
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REAL(DP), EXTERNAL :: get_clock
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!
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!
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stat = .TRUE.
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tcpu = 0.D0
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!
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ALLOCATE( tau( 3, nat ), fion( 3, nat ) )
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!
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tmp_dir_saved = tmp_dir
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!
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DO image = N_in, N_fin
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!
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IF ( frozen(image) ) CYCLE
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!
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pending_image = image
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!
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IF ( check_stop_now() ) THEN
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!
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stat = .FALSE.
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!
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RETURN
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!
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END IF
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!
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tmp_dir = TRIM ( tmp_dir_saved ) // "/" // TRIM( prefix ) // "_" // &
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TRIM( int_to_char( image ) ) // "/"
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!
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tcpu = get_clock( 'CP' )
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!
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WRITE( UNIT = iunpath, FMT = scf_fmt ) tcpu, image
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!
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! ... unit stdout is connected to the appropriate file
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!
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IF ( ionode ) THEN
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!
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INQUIRE( UNIT = stdout, OPENED = opnd )
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IF ( opnd ) CLOSE( UNIT = stdout )
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OPEN( UNIT = stdout, FILE = TRIM( tmp_dir ) // 'CP.out', &
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STATUS = 'UNKNOWN', POSITION = 'APPEND' )
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!
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END IF
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!
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CALL deallocate_modules_var()
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!
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CALL modules_setup()
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!
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tau = RESHAPE( pos(:,image), SHAPE( tau ) )
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!
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CALL sort_tau( tau_srt, ind_srt, tau, ityp, nat, nsp )
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!
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taurdr = .TRUE.
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nfi = 0
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tfor = .FALSE.
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!
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IF ( check_restartfile( tmp_dir, ndr ) ) THEN
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!
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WRITE( stdout, '(/,2X,"restarting from file",/)' )
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!
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nbeg = 0
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nomore = 2000
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trane = .FALSE.
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ampre = 0.0D0
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!
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ELSE
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!
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WRITE( stdout, '(/,2X,"restarting from scratch",/)' )
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!
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nbeg = -1
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nomore = 5000
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trane = .TRUE.
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ampre = 0.02D0
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!
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END IF
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!
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isave = nomore
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!
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! ... perform an electronic minimisation using CP
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!
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CALL init_run()
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!
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CALL cprmain( tau, fion, etot )
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!
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IF ( ionode ) THEN
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!
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INQUIRE( UNIT = stdout, OPENED = opnd )
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IF ( opnd ) CLOSE( UNIT = stdout )
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!
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END IF
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!
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IF ( .NOT. conv_elec ) THEN
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!
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WRITE( iunpath, '(/,5X,"WARNING : scf convergence NOT achieved",/)' )
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!
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stat = .FALSE.
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!
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RETURN
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!
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END IF
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!
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! ... gradients already in ( hartree / bohr )
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!
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grad_pes(:,image) = - RESHAPE( fion, (/ dim1 /) )
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!
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! ... energy already in hartree
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!
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pes(image) = etot
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!
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END DO
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!
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tmp_dir = tmp_dir_saved
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!
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pending_image = 0
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!
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DEALLOCATE( tau, fion )
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!
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RETURN
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!
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END SUBROUTINE compute_scf
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