mirror of https://gitlab.com/QEF/q-e.git
1313 lines
42 KiB
Fortran
1313 lines
42 KiB
Fortran
!
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! Copyright (C) 2002-2005 FPMD-CPV groups
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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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MODULE input
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! ----------------------------------------------------------------
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USE kinds, ONLY: dbl
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USE io_global, ONLY: ionode, stdout
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IMPLICIT NONE
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SAVE
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PRIVATE ! Input Subroutines
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! should be called in the following order
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!
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PUBLIC :: read_input_file ! a) This sub. should be called first
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PUBLIC :: iosys_pseudo ! b) then read pseudo files
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PUBLIC :: iosys ! c) finally copy variables to modules
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LOGICAL :: has_been_read = .FALSE.
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! ----------------------------------------------------------------
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CONTAINS
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! ----------------------------------------------------------------
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SUBROUTINE read_input_file( lneb, lsmd, lwf )
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!
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USE read_namelists_module, ONLY: read_namelists
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USE read_cards_module, ONLY: read_cards
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USE input_parameters, ONLY: calculation, title
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USE control_flags, ONLY: program_name
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USE printout_base, ONLY: title_ => title
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!
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IMPLICIT NONE
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LOGICAL, OPTIONAL, INTENT(OUT) :: lneb, lsmd, lwf
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CHARACTER(LEN=2) :: prog
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IF( program_name == 'FPMD' ) prog = 'FP'
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IF( program_name == 'CP90' ) prog = 'CP'
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! . Read NAMELISTS ..................................................!
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CALL read_namelists( prog )
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! . Read CARDS ......................................................!
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CALL read_cards( prog )
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IF( PRESENT(lneb) ) THEN
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lneb = ( TRIM( calculation ) == 'neb' )
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END IF
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IF( PRESENT(lsmd) ) THEN
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lsmd = ( TRIM( calculation ) == 'smd' )
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IF( lsmd .AND. ( program_name == 'FPMD' ) ) THEN
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CALL errore(" read_input_file ", " SMD Dynamics not implemented in FPMD ", 1 )
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END IF
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END IF
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IF( PRESENT(lwf) ) THEN
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lwf = ( TRIM( calculation ) == 'cp-wf' )
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END IF
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!
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! Set job title and print it on standard output
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!
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title_ = title
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WRITE( stdout, 400 ) TRIM( title_ )
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400 FORMAT(/ 3X, 'Job Title: ', A )
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has_been_read = .TRUE.
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RETURN
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END SUBROUTINE read_input_file
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!
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!
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! ----------------------------------------------
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!
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!
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SUBROUTINE iosys_pseudo( )
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use input_parameters, only: atom_pfile, pseudo_dir, ntyp, nat, prefix, scradir, xc_type
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use control_flags, only: program_name
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use parameters, only: nsx
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use read_pseudo_module_fpmd, only: readpp
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USE io_files, ONLY: &
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psfile_ => psfile , &
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pseudo_dir_ => pseudo_dir, &
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scradir_ => scradir, &
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prefix_ => prefix
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USE ions_base, ONLY: nsp_ => nsp, nat_ => nat
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implicit none
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IF( .NOT. has_been_read ) &
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CALL errore( ' iosys_pseudo ', ' input file has not been read yet! ', 1 )
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prefix_ = TRIM( prefix )
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scradir_ = TRIM( scradir )
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!
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! Set internal variables for the number of species and number of atoms
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!
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nsp_ = ntyp
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nat_ = nat
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psfile_= ' '
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psfile_ ( 1:nsp_ ) = atom_pfile( 1:nsp_ )
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pseudo_dir_ = TRIM( pseudo_dir )
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!
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! read in pseudopotentials and wavefunctions files
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!
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call readpp( xc_type )
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!
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return
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END SUBROUTINE iosys_pseudo
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!
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!
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! ----------------------------------------------
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!
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!
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SUBROUTINE iosys
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USE control_flags, ONLY: fix_dependencies, program_name
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IMPLICIT NONE
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IF( ionode ) THEN
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WRITE( stdout, fmt = &
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"(//,3X,'Main Simulation Parameters (from input)',/ &
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& ,3X,'---------------------------------------')" )
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END IF
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! . Set internal flags according to the input .......................!
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CALL set_control_flags( )
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!
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! . Write to stdout basic simulation parameters .....................!
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!
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CALL input_info()
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! . CALL the Module specific setup routine ..........................!
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CALL modules_setup()
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! . Initialize SMD variables and path
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CALL smd_initvar()
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! . Fix values for dependencies .....................................!
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IF( program_name == 'FPMD' ) THEN
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CALL fix_dependencies()
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END IF
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!
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! . Write to stdout input module information ........................!
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!
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CALL modules_info()
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!
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RETURN
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END SUBROUTINE iosys
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!
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!
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! ----------------------------------------------
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!
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!
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SUBROUTINE set_control_flags( )
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!
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USE control_flags, ONLY: program_name
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USE control_flags, ONLY: &
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ndw_ => ndw, &
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ndr_ => ndr, &
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iprint_ => iprint, &
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isave_ => isave, &
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tstress_ => tstress, &
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tprnfor_ => tprnfor, &
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tprnsfac_ => tprnsfac, &
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toptical_ => toptical, &
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ampre_ => ampre, &
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trane_ => trane, &
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newnfi_ => newnfi, &
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tnewnfi_ => tnewnfi, &
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rhoout_ => rhoout, &
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tdipole_ => tdipole, &
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nomore_ => nomore, &
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memchk_ => memchk, &
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tpre_ => tpre, &
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timing_ => timing, &
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iprsta_ => iprsta, &
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taurdr_ => taurdr, &
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nbeg_ => nbeg, &
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gamma_only_ => gamma_only, &
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tchi2_ => tchi2, &
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tatomicwfc_ => tatomicwfc, &
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printwfc_ => printwfc, &
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tortho_ => tortho
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USE control_flags, ONLY: &
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t_diis_simple_ => t_diis_simple, &
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t_diis_ => t_diis, &
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tsde_ => tsde, &
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t_diis_rot_ => t_diis_rot, &
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tconjgrad_ => tconjgrad, &
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tsteepdesc_ => tsteepdesc, &
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tzeroe_ => tzeroe, &
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tdamp_ => tdamp, &
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trhor_ => trhor, &
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trhow_ => trhow, &
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tvlocw_ => tvlocw, &
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ortho_eps_ => ortho_eps, &
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ortho_max_ => ortho_max, &
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tnosee_ => tnosee
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USE control_flags, ONLY: &
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tdampions_ => tdampions, &
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tfor_ => tfor, &
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tsdp_ => tsdp, &
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tconvthrs, tconjgrad_ion
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USE control_flags, ONLY: &
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tnosep_ => tnosep, &
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tcap_ => tcap, &
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tcp_ => tcp, &
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tolp_ => tolp, &
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tzerop_ => tzerop, &
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tv0rd_ => tv0rd, &
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tranp_ => tranp, &
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amprp_ => amprp
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USE control_flags, ONLY: &
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tionstep_ => tionstep, &
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nstepe_ => nstepe
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USE control_flags, ONLY: &
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tzeroc_ => tzeroc, &
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tnoseh_ => tnoseh, &
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thdyn_ => thdyn, &
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tsdc_ => tsdc, &
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tbeg_ => tbeg
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USE control_flags, ONLY: &
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ekin_conv_thr_ => ekin_conv_thr, &
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etot_conv_thr_ => etot_conv_thr, &
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forc_conv_thr_ => forc_conv_thr, &
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ekin_maxiter_ => ekin_maxiter, &
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etot_maxiter_ => etot_maxiter, &
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forc_maxiter_ => forc_maxiter
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USE control_flags, ONLY: &
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force_pairing_ => force_pairing
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! Other module
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USE wave_base, ONLY: frice_ => frice
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USE ions_base, ONLY: fricp_ => fricp
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USE cell_base, ONLY: frich_ => frich
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USE time_step, ONLY: set_time_step
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USE cp_electronic_mass, only: &
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emass_ => emass, &
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emaec_ => emass_cutoff
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USE input_parameters, ONLY: &
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electron_dynamics, electron_damping, diis_rot, electron_temperature, &
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ion_dynamics, ekin_conv_thr, etot_conv_thr, forc_conv_thr, ion_maxstep, &
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electron_maxstep, ion_damping, ion_temperature, ion_velocities, tranp, &
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amprp, ion_nstepe, cell_nstepe, cell_dynamics, cell_damping, &
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cell_parameters, cell_velocities, cell_temperature, force_pairing, &
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tapos, tavel, ecutwfc, emass, emass_cutoff, taspc, trd_ht, ibrav, ortho_eps, &
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ortho_max, ntyp, tolp, tchi2_inp, calculation, disk_io, dt
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USE input_parameters, ONLY: ndr, ndw, iprint, isave, tstress, k_points, &
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tprnfor, verbosity, tprnrho, tdipole_card, toptical_card, &
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tnewnfi_card, newnfi_card, ampre, nstep, restart_mode, ion_positions, &
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startingwfc, printwfc, orthogonalization, electron_velocities
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!
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IMPLICIT NONE
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!
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IF( .NOT. has_been_read ) &
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CALL errore( ' iosys ', ' input file has not been read yet! ', 1 )
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ndr_ = ndr
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ndw_ = ndw
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iprint_ = iprint
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isave_ = isave
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tstress_ = tstress
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tpre_ = tstress
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gamma_only_ = ( TRIM( k_points ) == 'gamma' )
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tprnfor_ = tprnfor
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printwfc_ = printwfc
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tchi2_ = tchi2_inp
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ekin_conv_thr_ = ekin_conv_thr
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etot_conv_thr_ = etot_conv_thr
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forc_conv_thr_ = forc_conv_thr
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ekin_maxiter_ = electron_maxstep
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! etot_maxiter_ = etot_maxiter, &
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! forc_maxiter_ = forc_maxiter
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! ... Set internal time step variables ( delt, twodelt, dt2 ... )
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CALL set_time_step( dt )
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! ... Set electronic fictitius mass and its cut-off for fourier
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! acceleration
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emass_ = emass
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emaec_ = emass_cutoff
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!
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! set the level of output, the code verbosity
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!
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iprsta_ = 1
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timing_ = .FALSE.
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! The code write to files fort.8 fort.41 fort.42 fort.43
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! a detailed report of subroutines timing
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rhoout_ = .false.
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! save charge density to file CHARGEDENSITY if nspin = 1, and
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! CHARGEDENSITY.UP CHARGEDENSITY.DOWN if nspin = 2
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memchk_ = .FALSE.
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! The code performs a memory check, write on standard
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! output the allocated memory at each step.
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! Architecture Dependent
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tprnsfac_ = .FALSE.
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! Print on file STRUCTURE_FACTOR the structure factor
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! gvectors and charge density, in reciprocal space.
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trhor_ = ( TRIM( calculation ) == 'nscf' )
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trhow_ = ( TRIM( disk_io ) == 'high' )
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tvlocw_ = .false. ! temporaneo
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SELECT CASE ( TRIM(verbosity) )
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CASE ('minimal')
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iprsta_ = 0
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CASE ('low', 'default')
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iprsta_ = 1
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timing_ = .TRUE.
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CASE ('medium')
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iprsta_ = 2
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timing_ = .TRUE.
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rhoout_ = .TRUE.
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tprnsfac_ = .TRUE.
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CASE ('high')
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iprsta_ = 3
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memchk_ = .TRUE.
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timing_ = .TRUE.
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rhoout_ = .TRUE.
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tprnsfac_ = .TRUE.
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CASE DEFAULT
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CALL errore(' control_flags ',' unknown verbosity '//TRIM(verbosity), 1 )
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END SELECT
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! ... If explicitly requested force the charge density to be printed
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IF( tprnrho ) rhoout_ = .TRUE.
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tdipole_ = tdipole_card
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toptical_ = toptical_card
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newnfi_ = newnfi_card
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tnewnfi_ = tnewnfi_card
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!
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! set the restart flags
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!
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trane_ = .FALSE.
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ampre_ = ampre
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SELECT CASE ( TRIM( restart_mode ) )
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CASE ('from_scratch')
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nbeg_ = -2
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if ( ion_positions == 'from_input' ) nbeg_ = -1
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nomore_ = nstep
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trane_ = ( startingwfc == 'random' )
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if ( ampre_ == 0.d0 ) ampre_ = 0.02
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CASE ('reset_counters')
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nbeg_ = 0
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nomore_ = nstep
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CASE ('restart')
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nbeg_ = 1
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nomore_ = nstep
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if ( ion_positions == 'from_input' ) then
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taurdr_ = .TRUE.
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nbeg_ = -1
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end if
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CASE DEFAULT
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CALL errore(' iosys ',' unknown restart_mode '//trim(restart_mode), 1 )
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END SELECT
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! ... Starting/Restarting Atomic positions
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taurdr_ = .FALSE.
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SELECT CASE ( TRIM(ion_positions) )
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CASE ( 'from_input' )
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taurdr_ = .TRUE. ! Positions read from standard input
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CASE ( 'default' )
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taurdr_ = .FALSE.
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CASE DEFAULT
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CALL errore(' control_flags ',' unknown ion_positions '//TRIM(ion_positions), 1 )
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END SELECT
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! ... Electronic randomization
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tatomicwfc_ = .FALSE.
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SELECT CASE ( TRIM(startingwfc) )
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CASE ('default','none')
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trane_ = .FALSE.
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CASE ('random')
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trane_ = .TRUE.
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CASE ('atomic')
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tatomicwfc_ = .TRUE.
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CASE DEFAULT
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CALL errore(' control_flags ',' unknown startingwfc '//TRIM(startingwfc), 1 )
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END SELECT
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IF( ampre_ == 0 ) trane_ = .FALSE.
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! ... TORTHO
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SELECT CASE ( orthogonalization )
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CASE ('Gram-Schmidt')
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tortho_ = .FALSE.
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CASE ('ortho')
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tortho_ = .TRUE.
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CASE DEFAULT
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CALL errore(' iosys ',' unknown orthogonalization '//&
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trim(orthogonalization), 1 )
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END SELECT
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ortho_max_ = ortho_max
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ortho_eps_ = ortho_eps
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! ... Electrons initial velocity
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SELECT CASE ( TRIM(electron_velocities) )
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CASE ('default')
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tzeroe_ = .FALSE.
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CASE ('zero')
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tzeroe_ = .TRUE.
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IF( program_name == 'CP90' ) &
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print '("Warning: electron_velocities keyword has no effect")'
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CASE DEFAULT
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CALL errore(' control_flags ',' unknown electron_velocities '//TRIM(electron_velocities), 1 )
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END SELECT
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! ... Electron dynamics
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tdamp_ = .FALSE.
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tconjgrad_ = .FALSE.
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tsteepdesc_ = .FALSE.
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t_diis_ = .FALSE.
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t_diis_simple_ = .FALSE.
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t_diis_rot_ = .FALSE.
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frice_ = 0.d0
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SELECT CASE ( TRIM(electron_dynamics) )
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CASE ('sd', 'default')
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tsde_ = .TRUE.
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CASE ('verlet')
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tsde_ = .FALSE.
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CASE ('cg')
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tsde_ = .FALSE.
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tconjgrad_ = .TRUE.
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IF( program_name == 'CP90' ) &
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CALL errore( "iosys ", " electron_dynamics keyword not yet implemented ", 1 )
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CASE ('damp')
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tsde_ = .FALSE.
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tdamp_ = .TRUE.
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frice_ = electron_damping
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CASE ('diis')
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IF( program_name == 'CP90' ) &
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CALL errore( "iosys ", " electron_dynamics keyword not yet implemented ", 1 )
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tsde_ = .FALSE.
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t_diis_ = .TRUE.
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IF( diis_rot ) THEN
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t_diis_rot_ = .TRUE.
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ELSE
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t_diis_simple_ = .TRUE.
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END IF
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CASE ('none')
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tsde_ = .FALSE.
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CASE DEFAULT
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CALL errore(' control_flags ',' unknown electron_dynamics '//TRIM(electron_dynamics), 1 )
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END SELECT
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! ... Electronic Temperature
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tnosee_ = .FALSE.
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SELECT CASE ( TRIM(electron_temperature) )
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! temperature control of electrons via Nose' thermostat
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CASE ('nose')
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tnosee_ = .TRUE.
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CASE ('not_controlled', 'default')
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tnosee_ = .FALSE.
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CASE DEFAULT
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CALL errore(' control_flags ',' unknown electron_temperature '//TRIM(electron_temperature), 1 )
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END SELECT
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! ... Ions dynamics
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tdampions_ = .FALSE.
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tconvthrs%active = .FALSE.
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tconvthrs%nstep = 1
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tconvthrs%ekin = 0.0d0
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tconvthrs%derho = 0.0d0
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tconvthrs%force = 0.0d0
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tconjgrad_ion%active = .FALSE.
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tconjgrad_ion%nstepix = 1
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tconjgrad_ion%nstepex = 1
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tconjgrad_ion%ionthr = 1.0d+10
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tconjgrad_ion%elethr = 1.0d+10
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SELECT CASE ( TRIM(ion_dynamics) )
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CASE ('sd')
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tsdp_ = .TRUE.
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tfor_ = .TRUE.
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fricp_ = 0.d0
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tconvthrs%ekin = ekin_conv_thr
|
|
tconvthrs%derho = etot_conv_thr
|
|
tconvthrs%force = forc_conv_thr
|
|
tconvthrs%active = .TRUE.
|
|
tconvthrs%nstep = 1
|
|
CASE ('verlet')
|
|
tsdp_ = .FALSE.
|
|
tfor_ = .TRUE.
|
|
fricp_ = 0.d0
|
|
CASE ('cg') ! Conjugate Gradient minimization for ions
|
|
tsdp_ = .FALSE.
|
|
tfor_ = .TRUE.
|
|
tconjgrad_ion%active = .TRUE.
|
|
tconjgrad_ion%nstepix = ion_maxstep ! maximum number of iteration
|
|
tconjgrad_ion%nstepex = electron_maxstep ! maximum number of iteration for the electronic minimization
|
|
tconjgrad_ion%ionthr = etot_conv_thr ! energy threshold for convergence
|
|
tconjgrad_ion%elethr = ekin_conv_thr ! energy threshold for convergence in the electrons minimization
|
|
tconvthrs%ekin = ekin_conv_thr
|
|
tconvthrs%derho = etot_conv_thr
|
|
tconvthrs%force = forc_conv_thr
|
|
tconvthrs%active = .TRUE.
|
|
tconvthrs%nstep = 1
|
|
IF( program_name == 'CP90' ) &
|
|
CALL errore( "iosys ", " ion_dynamics = '//TRIM(ion_dynamics)//' not yet implemented ", 1 )
|
|
CASE ('damp')
|
|
tsdp_ = .FALSE.
|
|
tfor_ = .TRUE.
|
|
tdampions_ = .TRUE.
|
|
fricp_ = ion_damping
|
|
tconvthrs%ekin = ekin_conv_thr
|
|
tconvthrs%derho = etot_conv_thr
|
|
tconvthrs%force = forc_conv_thr
|
|
tconvthrs%active = .TRUE.
|
|
tconvthrs%nstep = 1
|
|
CASE ('none', 'default')
|
|
tsdp_ = .FALSE.
|
|
tfor_ = .FALSE.
|
|
fricp_ = 0.d0
|
|
CASE DEFAULT
|
|
CALL errore(' control_flags ',' unknown ion_dynamics '//TRIM(ion_dynamics), 1 )
|
|
END SELECT
|
|
|
|
! ... Ionic Temperature
|
|
|
|
tcp_ = .FALSE.
|
|
tnosep_ = .FALSE.
|
|
tolp_ = tolp
|
|
SELECT CASE ( TRIM(ion_temperature) )
|
|
! temperature control of ions via Nose' thermostat
|
|
CASE ('nose')
|
|
tnosep_ = .TRUE.
|
|
tcp_ = .false.
|
|
CASE ('not_controlled', 'default')
|
|
tnosep_ = .FALSE.
|
|
tcp_ = .false.
|
|
CASE ('rescaling' )
|
|
tnosep_ = .FALSE.
|
|
tcp_ = .true.
|
|
CASE DEFAULT
|
|
CALL errore(' control_flags ',' unknown ion_temperature '//TRIM(ion_temperature), 1 )
|
|
END SELECT
|
|
|
|
|
|
! ... Starting/Restarting ionic velocities
|
|
|
|
tcap_ = .FALSE.
|
|
SELECT CASE ( TRIM(ion_velocities) )
|
|
CASE ('default')
|
|
tzerop_ = .FALSE.
|
|
tv0rd_ = .FALSE.
|
|
tcap_ = .false.
|
|
CASE ('zero')
|
|
tzerop_ = .TRUE.
|
|
tv0rd_ = .FALSE.
|
|
CASE ('from_input')
|
|
tzerop_ = .TRUE.
|
|
tv0rd_ = .TRUE.
|
|
CASE ('random')
|
|
tcap_ = .true.
|
|
IF( program_name == 'FPMD' ) &
|
|
WRITE(stdout) " ion_velocities = '//TRIM(ion_velocities)//' has no effects "
|
|
CASE DEFAULT
|
|
CALL errore(' control_flags ',' unknown ion_velocities '//TRIM(ion_velocities), 1 )
|
|
END SELECT
|
|
|
|
! ... Ionic randomization
|
|
|
|
tranp_ ( 1 : ntyp ) = tranp ( 1 : ntyp )
|
|
amprp_ ( 1 : ntyp ) = amprp ( 1 : ntyp )
|
|
|
|
! ... Ionic/electronic step ratio
|
|
|
|
tionstep_ = .FALSE.
|
|
nstepe_ = 1
|
|
IF( ( ion_nstepe > 1 ) .OR. ( cell_nstepe > 1 ) ) THEN
|
|
! This card is used to control the ionic step, when active ionic step are
|
|
! allowed only when the two criteria are met, i.e. the ions are allowed
|
|
! to move if MOD( NFI, NSTEP ) == 0 and EKIN < EKIN_THR .
|
|
tionstep_ = .TRUE.
|
|
nstepe_ = MAX( ion_nstepe, cell_nstepe )
|
|
IF( program_name == 'CP90' ) &
|
|
WRITE(stdout) " ion_nstepe or cell_nstepe have no effects "
|
|
END IF
|
|
|
|
|
|
! Cell dynamics
|
|
|
|
|
|
SELECT CASE ( TRIM(cell_dynamics) )
|
|
CASE ('sd')
|
|
tpre_ = .TRUE.
|
|
thdyn_ = .TRUE.
|
|
tsdc_ = .TRUE.
|
|
frich_= 0.d0
|
|
CASE ( 'damp', 'damp-pr' )
|
|
thdyn_ = .TRUE.
|
|
tsdc_ = .FALSE.
|
|
frich_ = cell_damping
|
|
tpre_ = .TRUE.
|
|
CASE ('pr')
|
|
thdyn_ = .TRUE.
|
|
tsdc_ = .FALSE.
|
|
tpre_ = .TRUE.
|
|
frich_= 0.d0
|
|
CASE ('none', 'default')
|
|
thdyn_ = .FALSE.
|
|
tsdc_ = .FALSE.
|
|
frich_= 0.d0
|
|
CASE DEFAULT
|
|
CALL errore(' control_flags ',' unknown cell_dynamics '//TRIM(cell_dynamics), 1 )
|
|
END SELECT
|
|
|
|
! ... Starting/Restarting Cell parameters
|
|
|
|
SELECT CASE ( TRIM(cell_parameters) )
|
|
CASE ('default')
|
|
tbeg_ = .FALSE.
|
|
CASE ('from_input')
|
|
tbeg_ = .TRUE.
|
|
IF( program_name == 'CP90' .AND. force_pairing_) &
|
|
WRITE(stdout) " cell_parameters have no effects "
|
|
CASE DEFAULT
|
|
CALL errore(' control_flags ',' unknown cell_parameters '//TRIM(cell_parameters), 1 )
|
|
END SELECT
|
|
|
|
! ... Cell initial velocities
|
|
|
|
SELECT CASE ( TRIM(cell_velocities) )
|
|
CASE ('default')
|
|
tzeroc_ = .FALSE.
|
|
CASE ('zero')
|
|
tzeroc_ = .TRUE.
|
|
CASE DEFAULT
|
|
CALL errore(' control_flags ',' unknown cell_velocities '//TRIM(cell_velocities), 1 )
|
|
END SELECT
|
|
|
|
! ... Cell Temperature
|
|
|
|
SELECT CASE ( TRIM(cell_temperature) )
|
|
! cell temperature control of ions via Nose' thermostat
|
|
CASE ('nose')
|
|
tnoseh_ = .TRUE.
|
|
CASE ('not_controlled', 'default')
|
|
tnoseh_ = .FALSE.
|
|
CASE DEFAULT
|
|
CALL errore(' control_flags ',' unknown cell_temperature '//TRIM(cell_temperature), 1 )
|
|
END SELECT
|
|
|
|
! .. If only electron are allowed to move
|
|
! .. check for SCF convergence on the ground state
|
|
|
|
IF( ion_dynamics == 'none' .AND. cell_dynamics == 'none' ) THEN
|
|
tconvthrs%ekin = ekin_conv_thr
|
|
tconvthrs%derho = etot_conv_thr
|
|
tconvthrs%force = 10d+10
|
|
tconvthrs%active = .TRUE.
|
|
tconvthrs%nstep = 1
|
|
END IF
|
|
|
|
! force pairing
|
|
|
|
force_pairing_ = force_pairing
|
|
IF( program_name == 'CP90' .AND. force_pairing_) &
|
|
WRITE(stdout) " force_pairing have no effects "
|
|
|
|
|
|
! . Set internal flags according to the input .......................!
|
|
|
|
! ... the 'ATOMIC_SPECIES' card must be present, check it
|
|
|
|
IF( .NOT. taspc ) &
|
|
CALL errore(' iosys ',' ATOMIC_SPECIES not found in stdin ',1)
|
|
|
|
! ... the 'ATOMIC_POSITIONS' card must be present, check it
|
|
|
|
IF( .NOT. tapos ) &
|
|
CALL errore(' iosys ',' ATOMIC_POSITIONS not found in stdin ',1)
|
|
|
|
IF( .NOT. trd_ht .AND. TRIM(cell_parameters)=='from_input' ) &
|
|
CALL errore(' iosys ',' CELL_PARAMETERS not present in stdin ', 1 )
|
|
|
|
IF( .NOT. trd_ht .AND. ibrav == 0 ) &
|
|
CALL errore(' iosys ',' ibrav = 0 but CELL_PARAMETERS not present in stdin ', 1 )
|
|
|
|
IF( .NOT. tavel .AND. TRIM(ion_velocities)=='from_input' ) &
|
|
CALL errore(' iosys ',' ION_VELOCITIES not present in stdin ', 1 )
|
|
|
|
IF( TRIM(electron_dynamics) /= 'diis' .AND. TRIM(orthogonalization) /= 'ortho' ) THEN
|
|
IF( emass_cutoff < ecutwfc ) &
|
|
CALL errore(' IOSYS ', ' FOURIER ACCELERATION WITHOUT ORTHO',0)
|
|
END IF
|
|
|
|
IF( ( TRIM( calculation ) == 'smd' ) .AND. ( TRIM( cell_dynamics ) /= 'none' ) ) THEN
|
|
CALL errore(' smiosys ',' cell_dynamics not implemented : '//trim(cell_dynamics), 1 )
|
|
END IF
|
|
|
|
RETURN
|
|
END SUBROUTINE set_control_flags
|
|
!
|
|
!
|
|
! ----------------------------------------------
|
|
!
|
|
!
|
|
!
|
|
! modules setup ( copy-in variables )
|
|
!
|
|
!
|
|
!
|
|
! ----------------------------------------------
|
|
!
|
|
!
|
|
SUBROUTINE modules_setup( )
|
|
!
|
|
USE control_flags, ONLY: lneb, program_name, lconstrain
|
|
USE constants, ONLY: UMA_AU, pi
|
|
|
|
USE input_parameters, ONLY: max_seconds, ibrav , celldm , trd_ht, dt, &
|
|
cell_symmetry, rd_ht, a, b, c, cosab, cosac, cosbc, ntyp , nat , &
|
|
na_inp , sp_pos , rd_pos , rd_vel, atom_mass, atom_label, if_pos, &
|
|
atomic_positions, id_loc, sic, sic_epsilon, sic_rloc, ecutwfc, &
|
|
ecutrho, ecfixed, qcutz, q2sigma, tk_inp, wmass, &
|
|
ion_radius, emass, emass_cutoff, temph, fnoseh, nr1b, nr2b, nr3b, &
|
|
tempw, fnosep, nr1, nr2, nr3, nr1s, nr2s, nr3s, ekincw, fnosee, &
|
|
tturbo_inp, nturbo_inp, outdir, prefix, woptical, &
|
|
noptical, boptical, k_points, nkstot, nk1, nk2, nk3, k1, k2, k3, &
|
|
xk, wk, occupations, n_inner, fermi_energy, rotmass, occmass, &
|
|
rotation_damping, occupation_damping, occupation_dynamics, &
|
|
rotation_dynamics, degauss, smearing, nhpcl, ndega
|
|
|
|
|
|
USE input_parameters, ONLY: diis_achmix, diis_ethr, diis_wthr, diis_delt, &
|
|
diis_nreset, diis_temp, diis_nrot, diis_maxstep, diis_fthr, &
|
|
diis_size, diis_hcut, diis_rothr, diis_chguess, diis_g0chmix, &
|
|
diis_nchmix, diis_g1chmix, empty_states_maxstep, empty_states_delt, &
|
|
empty_states_emass, empty_states_ethr, empty_states_nbnd, &
|
|
tprnks_empty, vhrmax_inp, vhnr_inp, vhiunit_inp, vhrmin_inp, &
|
|
tvhmean_inp, vhasse_inp, constr_target, constr_target_set, &
|
|
constr_inp, nconstr_inp, constr_tol_inp, constr_type_inp, iesr_inp, &
|
|
etot_conv_thr, ekin_conv_thr, nspin, f_inp, nelup, neldw, nbnd, &
|
|
nelec, tprnks, ks_path, press, &
|
|
cell_damping, cell_dofree, tf_inp, tpstab_inp, pstab_size_inp, &
|
|
greash, grease, greasp, epol, efield, tcg, maxiter, etresh, passop
|
|
|
|
USE input_parameters, ONLY : nconstr_inp
|
|
!
|
|
USE check_stop, ONLY: check_stop_init
|
|
!
|
|
!
|
|
USE ions_base, ONLY: tau, ityp
|
|
USE cell_base, ONLY: cell_base_init, a1, a2, a3, cell_alat
|
|
USE cell_nose, ONLY: cell_nose_init
|
|
USE ions_base, ONLY: ions_base_init, greasp_ => greasp
|
|
USE sic_module, ONLY: sic_initval
|
|
USE ions_nose, ONLY: ions_nose_init
|
|
USE wave_base, ONLY: grease_ => grease
|
|
USE electrons_nose, ONLY: electrons_nose_init
|
|
USE printout_base, ONLY: printout_base_init
|
|
USE turbo, ONLY: turbo_init
|
|
USE efield_module, ONLY: efield_init
|
|
USE cg_module, ONLY: cg_init
|
|
!
|
|
USE reciprocal_space_mesh, ONLY: recvecs_units
|
|
!
|
|
USE smallbox_grid_dimensions, ONLY: &
|
|
nnrbx, & ! variable is used to workaround internal compiler error (IBM xlf)
|
|
nr1b_ => nr1b, &
|
|
nr2b_ => nr2b, &
|
|
nr3b_ => nr3b
|
|
USE grid_dimensions, ONLY: &
|
|
nnrx, & ! variable is used to workaround internal compiler error (IBM xlf)
|
|
nr1_ => nr1, &
|
|
nr2_ => nr2, &
|
|
nr3_ => nr3
|
|
USE smooth_grid_dimensions, ONLY: &
|
|
nnrsx, & ! variable is used to workaround internal compiler error (IBM xlf)
|
|
nr1s_ => nr1s, &
|
|
nr2s_ => nr2s, &
|
|
nr3s_ => nr3s
|
|
!
|
|
USE brillouin, ONLY: kpoint_setup
|
|
USE optical_properties, ONLY: optical_setup
|
|
USE pseudopotential, ONLY: pseudopotential_setup
|
|
USE guess, ONLY: guess_setup
|
|
USE empty_states, ONLY: empty_init
|
|
USE diis, ONLY: diis_setup
|
|
USE charge_mix, ONLY: charge_mix_setup
|
|
USE potentials, ONLY: potential_init
|
|
USE kohn_sham_states, ONLY: ks_states_init
|
|
USE electrons_module, ONLY: electrons_setup
|
|
USE electrons_base, ONLY: electrons_base_initval
|
|
USE ensemble_dft, ONLY: ensemble_initval
|
|
!
|
|
USE constraints_module, ONLY : init_constraint
|
|
USE basic_algebra_routines, ONLY : norm
|
|
!
|
|
!
|
|
IMPLICIT NONE
|
|
|
|
REAL(dbl) :: alat_ , massa_totale
|
|
REAL(dbl) :: delt_emp_inp, emass_emp_inp, ethr_emp_inp
|
|
! ... DIIS
|
|
REAL(dbl) :: tol_diis_inp, delt_diis_inp, tolene_inp
|
|
LOGICAL :: o_diis_inp, oqnr_diis_inp
|
|
INTEGER :: ia
|
|
LOGICAL :: ltest
|
|
!
|
|
! Subroutine Body
|
|
!
|
|
IF( .NOT. has_been_read ) &
|
|
CALL errore( ' modules_setup ', ' input file has not been read yet! ', 1 )
|
|
!
|
|
!
|
|
IF( .NOT. lneb ) THEN
|
|
CALL check_stop_init( max_seconds )
|
|
END IF
|
|
|
|
! ... Set cell base module
|
|
|
|
IF( .not. lneb ) THEN
|
|
massa_totale = SUM( atom_mass(1:ntyp)*na_inp(1:ntyp) )
|
|
CALL cell_base_init( ibrav , celldm , trd_ht, cell_symmetry, rd_ht, &
|
|
a, b, c, cosab, cosac, cosbc , wmass , massa_totale , press , &
|
|
cell_damping, greash , cell_dofree )
|
|
END IF
|
|
|
|
alat_ = cell_alat()
|
|
|
|
|
|
! ... Set ions base module
|
|
|
|
if( .not. lneb ) then
|
|
CALL ions_base_init( ntyp , nat , na_inp , sp_pos , rd_pos , rd_vel, atom_mass, &
|
|
atom_label, if_pos, atomic_positions , alat_ , a1, a2, a3, ion_radius )
|
|
end if
|
|
|
|
! ... Set units for Reciprocal vectors ( 2PI/alat by convention )
|
|
|
|
CALL recvecs_units( alat_ )
|
|
|
|
! ... Set Values for the cutoff
|
|
|
|
CALL ecutoffs_setup( ecutwfc, ecutrho, ecfixed, qcutz, q2sigma )
|
|
|
|
CALL gcutoffs_setup( alat_ , tk_inp, nkstot, xk )
|
|
|
|
! ...
|
|
|
|
grease_ = grease
|
|
greasp_ = greasp
|
|
|
|
! set thermostat parameter for cell, ions and electrons
|
|
|
|
CALL cell_nose_init( temph, fnoseh )
|
|
|
|
CALL ions_nose_init( tempw, fnosep, nhpcl, ndega, nat )
|
|
|
|
CALL electrons_nose_init( ekincw , fnosee )
|
|
|
|
! set box grid module variables
|
|
|
|
nr1b_ = nr1b
|
|
nr2b_ = nr2b
|
|
nr3b_ = nr3b
|
|
|
|
! set size for potentials and charge density
|
|
! (re-calculated automatically)
|
|
|
|
nr1_ = nr1
|
|
nr2_ = nr2
|
|
nr3_ = nr3
|
|
|
|
! set size for wavefunctions
|
|
! (re-calculated automatically)
|
|
|
|
nr1s_ = nr1s
|
|
nr2s_ = nr2s
|
|
nr3s_ = nr3s
|
|
|
|
CALL turbo_init( tturbo_inp, nturbo_inp )
|
|
|
|
CALL printout_base_init( outdir, prefix )
|
|
|
|
IF( noptical > 0 ) then
|
|
CALL optical_setup( woptical, noptical, boptical )
|
|
END IF
|
|
|
|
CALL kpoint_setup( k_points, nkstot, nk1, nk2, nk3, k1, k2, k3, xk, wk )
|
|
|
|
CALL efield_init( epol, efield )
|
|
|
|
CALL cg_init( tcg , maxiter , etresh , passop )
|
|
|
|
!
|
|
CALL sic_initval( nat, id_loc, sic, sic_epsilon, sic_rloc )
|
|
|
|
!
|
|
! empty states
|
|
!
|
|
delt_emp_inp = dt
|
|
ethr_emp_inp = ekin_conv_thr
|
|
IF( empty_states_delt > 0.d0 ) delt_emp_inp = empty_states_delt
|
|
IF( empty_states_ethr > 0.d0 ) ethr_emp_inp = empty_states_ethr
|
|
CALL empty_init( empty_states_maxstep, delt_emp_inp, ethr_emp_inp )
|
|
|
|
!
|
|
CALL potential_init( tvhmean_inp,vhnr_inp, vhiunit_inp, &
|
|
vhrmin_inp, vhrmax_inp, vhasse_inp, iesr_inp)
|
|
|
|
CALL ks_states_init( nspin, tprnks, tprnks_empty )
|
|
|
|
|
|
CALL electrons_base_initval( nelec, nelup, neldw, nbnd, nspin, occupations, f_inp )
|
|
CALL electrons_setup( empty_states_nbnd, emass, emass_cutoff, nkstot )
|
|
|
|
|
|
CALL ensemble_initval &
|
|
( occupations, n_inner, fermi_energy, rotmass, occmass, rotation_damping, &
|
|
occupation_damping, occupation_dynamics, rotation_dynamics, degauss, smearing )
|
|
!
|
|
! ... variables for constrained dynamics are set here
|
|
!
|
|
lconstrain = ( nconstr_inp > 0 )
|
|
!
|
|
IF ( lconstrain ) CALL init_constraint( nat, tau, 1.D0, ityp, if_pos )
|
|
!
|
|
IF( program_name == 'FPMD' ) THEN
|
|
|
|
CALL pseudopotential_setup( ntyp, tpstab_inp, pstab_size_inp )
|
|
!
|
|
o_diis_inp = .TRUE.
|
|
oqnr_diis_inp = .TRUE.
|
|
tolene_inp = etot_conv_thr
|
|
tol_diis_inp = ekin_conv_thr
|
|
delt_diis_inp = dt
|
|
IF( diis_ethr > 0.0d0 ) tolene_inp = diis_ethr
|
|
IF( diis_wthr > 0.0d0 ) tol_diis_inp = diis_wthr
|
|
IF( diis_delt > 0.0d0 ) delt_diis_inp = diis_delt
|
|
CALL diis_setup( diis_fthr, oqnr_diis_inp, o_diis_inp, &
|
|
diis_size, diis_hcut, tol_diis_inp, diis_maxstep, diis_nreset, delt_diis_inp, &
|
|
diis_temp, diis_nrot(1), diis_nrot(2), diis_nrot(3), &
|
|
diis_rothr(1), diis_rothr(2), diis_rothr(3), tolene_inp)
|
|
CALL guess_setup( diis_chguess )
|
|
CALL charge_mix_setup(diis_achmix, diis_g0chmix, diis_nchmix, diis_g1chmix)
|
|
|
|
END IF
|
|
!
|
|
RETURN
|
|
!
|
|
END SUBROUTINE modules_setup
|
|
!
|
|
!
|
|
!
|
|
! -------------------------------------------------------------------
|
|
!
|
|
!
|
|
SUBROUTINE smd_initvar( )
|
|
|
|
! this subroutine copies SMD variables from input module to path_variables
|
|
! -------------------------------------------------------------------
|
|
|
|
USE input_parameters, only: calculation, &
|
|
smd_polm, smd_kwnp, smd_linr, smd_stcd, smd_stcd1, smd_stcd2, smd_stcd3, smd_codf, &
|
|
smd_forf, smd_smwf, smd_lmfreq, smd_tol, smd_maxlm, smd_smcp, smd_smopt, smd_smlm, &
|
|
num_of_images, smd_ene_ini, smd_ene_fin
|
|
|
|
USE path_variables, ONLY: &
|
|
sm_p_ => smd_p, &
|
|
smcp_ => smd_cp, &
|
|
smlm_ => smd_lm, &
|
|
smopt_ => smd_opt, &
|
|
linr_ => smd_linr, &
|
|
polm_ => smd_polm, &
|
|
kwnp_ => smd_kwnp, &
|
|
codfreq_ => smd_codfreq, &
|
|
forfreq_ => smd_forfreq, &
|
|
smwfreq_ => smd_wfreq, &
|
|
tol_ => smd_tol, &
|
|
lmfreq_ => smd_lmfreq, &
|
|
maxlm_ => smd_maxlm, &
|
|
ene_ini_ => smd_ene_ini, &
|
|
ene_fin_ => smd_ene_fin
|
|
|
|
USE ions_base, ONLY: nat, nsp, tions_base_init
|
|
USE control_flags, ONLY: nbeg
|
|
USE cell_base, ONLY: cell_alat
|
|
!
|
|
implicit none
|
|
!
|
|
real(dbl) :: alat_
|
|
!
|
|
IF( .NOT. tions_base_init ) &
|
|
CALL errore( " smd_initvar ", " ions_base_init should be called first ", 1 )
|
|
!
|
|
alat_ = cell_alat()
|
|
!
|
|
! ... SM_P
|
|
!
|
|
sm_p_ = num_of_images -1
|
|
!
|
|
! ... what to do
|
|
!
|
|
smcp_ = smd_smcp
|
|
smopt_ = smd_smopt
|
|
smlm_ = smd_smlm
|
|
!
|
|
! ... initial path info
|
|
!
|
|
linr_ = smd_linr
|
|
polm_ = smd_polm
|
|
kwnp_ = smd_kwnp
|
|
!
|
|
! ... Frequencey of wiriting
|
|
!
|
|
codfreq_ = smd_codf
|
|
forfreq_ = smd_forf
|
|
smwfreq_ = smd_smwf
|
|
!
|
|
! ... Lagrange multiplier info.
|
|
!
|
|
lmfreq_ = smd_lmfreq
|
|
tol_ = smd_tol
|
|
maxlm_ = smd_maxlm
|
|
!
|
|
! ... if smlm
|
|
!
|
|
IF( smd_smlm .AND. ( smd_ene_ini >= 0.d0 .OR. smd_ene_fin >= 0.d0 ) ) THEN
|
|
CALL errore(' start : ',' Check : ene_ini & ene_fin ', 1 )
|
|
END IF
|
|
!
|
|
ene_ini_ = smd_ene_ini
|
|
ene_fin_ = smd_ene_fin
|
|
!
|
|
!
|
|
IF( TRIM( calculation ) == 'smd' ) THEN
|
|
!
|
|
! How to obtain the initial trial path.
|
|
!
|
|
IF(smd_smopt) THEN
|
|
|
|
CALL init_path(sm_p_,kwnp_,smd_stcd,nsp,nat,alat_,nbeg,1)
|
|
|
|
ELSEIF(smd_linr) THEN
|
|
|
|
CALL init_path(sm_p_,kwnp_,smd_stcd,nsp,nat,alat_,nbeg,2)
|
|
|
|
ELSEIF(smd_polm .AND. (smd_kwnp < num_of_images) ) THEN
|
|
|
|
CALL init_path(sm_p_,kwnp_,smd_stcd,nsp,nat,alat_,nbeg,3)
|
|
|
|
ELSEIF(smd_kwnp == num_of_images ) THEN
|
|
|
|
CALL init_path(sm_p_,kwnp_,smd_stcd,nsp,nat,alat_,nbeg,4)
|
|
|
|
ENDIF
|
|
|
|
END IF
|
|
!
|
|
RETURN
|
|
END SUBROUTINE smd_initvar
|
|
!
|
|
!
|
|
! --------------------------------------------------------
|
|
!
|
|
! print out heading
|
|
!
|
|
!
|
|
!
|
|
SUBROUTINE input_info()
|
|
|
|
! this subroutine print to standard output some parameters read from input
|
|
! ----------------------------------------------
|
|
|
|
USE input_parameters, ONLY: restart_mode
|
|
USE control_flags, ONLY: nbeg, iprint, ndr, ndw, nomore
|
|
USE time_step, ONLY: delt
|
|
USE cp_electronic_mass, ONLY: emass, emass_cutoff
|
|
|
|
IMPLICIT NONE
|
|
|
|
IF( .NOT. has_been_read ) &
|
|
CALL errore( ' iosys ', ' input file has not been read yet! ', 1 )
|
|
|
|
IF( ionode ) THEN
|
|
WRITE( stdout, 500) nbeg, restart_mode, nomore, iprint, ndr, ndw
|
|
WRITE( stdout, 505) delt
|
|
WRITE( stdout, 510) emass
|
|
WRITE( stdout, 511) emass_cutoff
|
|
END IF
|
|
|
|
500 FORMAT( 3X,'Restart Mode = ',I7, 3X, A15, /, &
|
|
3X,'Number of MD Steps = ',I7, /, &
|
|
3X,'Print out every ',I7, ' MD Steps',/ &
|
|
3X,'Reads from unit = ',I7, /, &
|
|
3X,'Writes to unit = ',I7)
|
|
505 FORMAT( 3X,'MD Simulation time step = ',F10.2)
|
|
510 FORMAT( 3X,'Electronic fictitious mass (emass) = ',F10.2)
|
|
511 FORMAT( 3X,'emass cut-off = ',F10.2)
|
|
509 FORMAT( 3X,'Verlet algorithm for electron dynamics')
|
|
502 FORMAT( 3X,'An initial quench is performed')
|
|
|
|
RETURN
|
|
END SUBROUTINE input_info
|
|
!
|
|
!
|
|
! ----------------------------------------------------------------
|
|
!
|
|
!
|
|
SUBROUTINE modules_info()
|
|
|
|
USE input_parameters, ONLY: electron_dynamics, electron_temperature, &
|
|
orthogonalization
|
|
|
|
USE control_flags, ONLY: program_name, tortho, tnosee, trane, ampre, &
|
|
trhor, trhow, tvlocw, tfor, tnosep, iprsta, &
|
|
thdyn, tnoseh
|
|
!
|
|
USE electrons_nose, ONLY: electrons_nose_info
|
|
USE empty_states, ONLY: empty_print_info
|
|
USE diis, ONLY: diis_print_info
|
|
USE potentials, ONLY: potential_print_info
|
|
USE brillouin, ONLY: kpoint_info
|
|
USE runcg_module, ONLY: runcg_info
|
|
USE sic_module, ONLY: sic_info
|
|
USE wave_base, ONLY: frice, grease
|
|
USE ions_base, ONLY: fricp
|
|
USE ions_nose, ONLY: ions_nose_info
|
|
USE cell_nose, ONLY: cell_nose_info
|
|
USE cell_base, ONLY: frich
|
|
!
|
|
IMPLICIT NONE
|
|
|
|
INTEGER :: is
|
|
|
|
IF( .NOT. has_been_read ) &
|
|
CALL errore( ' iosys ', ' input file has not been read yet! ', 1 )
|
|
|
|
IF( ionode ) THEN
|
|
!
|
|
CALL cutoffs_print_info( )
|
|
!
|
|
IF( tortho ) THEN
|
|
CALL orthogonalize_info( )
|
|
ELSE
|
|
WRITE( stdout,512)
|
|
END IF
|
|
!
|
|
IF( TRIM(electron_dynamics) == 'diis' ) THEN
|
|
CALL diis_print_info( stdout )
|
|
ELSE IF( TRIM(electron_dynamics) == 'cg' ) THEN
|
|
CALL runcg_info( stdout )
|
|
ELSE IF( TRIM(electron_dynamics) == 'sd' ) THEN
|
|
WRITE( stdout,513)
|
|
ELSE IF( TRIM(electron_dynamics) == 'verlet' ) THEN
|
|
WRITE( stdout,510)
|
|
frice = 0.
|
|
ELSE IF( TRIM(electron_dynamics) == 'damp' ) THEN
|
|
tnosee = .false.
|
|
WRITE( stdout,509)
|
|
WRITE( stdout,514) frice, grease
|
|
ELSE
|
|
CALL errore(' input_info ', ' unknown electron dynamics ', 1 )
|
|
END IF
|
|
!
|
|
IF( tnosee ) THEN
|
|
WRITE( stdout,590)
|
|
CALL electrons_nose_info()
|
|
ELSE
|
|
WRITE( stdout,535)
|
|
END IF
|
|
!
|
|
if( trane ) then
|
|
WRITE( stdout,515) ampre
|
|
endif
|
|
!
|
|
CALL electrons_print_info( )
|
|
!
|
|
CALL exch_corr_print_info( )
|
|
|
|
if ( trhor ) then
|
|
WRITE( stdout,720)
|
|
endif
|
|
if( .not. trhor .and. trhow )then
|
|
WRITE( stdout,721)
|
|
endif
|
|
if( tvlocw )then
|
|
WRITE( stdout,722)
|
|
endif
|
|
!
|
|
IF( program_name == 'FPMD' ) THEN
|
|
CALL empty_print_info( stdout )
|
|
CALL kpoint_info( stdout )
|
|
END IF
|
|
!
|
|
if( tfor .AND. tnosep ) fricp = 0.0d0
|
|
!
|
|
CALL ions_print_info( )
|
|
!
|
|
if( tfor .AND. tnosep ) CALL ions_nose_info()
|
|
!
|
|
if( thdyn .AND. tnoseh ) frich = 0.0d0
|
|
!
|
|
CALL cell_print_info( )
|
|
!
|
|
if( thdyn .AND. tnoseh ) CALL cell_nose_info()
|
|
!
|
|
IF( program_name == 'FPMD' ) THEN
|
|
CALL potential_print_info( stdout )
|
|
CALL sic_info( )
|
|
END IF
|
|
!
|
|
WRITE( stdout,700) iprsta
|
|
|
|
END IF
|
|
|
|
|
|
RETURN
|
|
|
|
509 FORMAT( 3X,'verlet algorithm for electron dynamics')
|
|
510 FORMAT( 3X,'Electron dynamics with newton equations')
|
|
512 FORMAT( 3X,'Orthog. with Gram-Schmidt')
|
|
513 FORMAT( 3X,'Electron dynamics with steepest descent')
|
|
514 format( 3X,'with friction frice = ',f7.4,' , grease = ',f7.4)
|
|
515 format( 3X,'initial random displacement of el. coordinates with ', &
|
|
& ' amplitude=',f10.6,/, &
|
|
& 3X,'trane not to be used with mass preconditioning')
|
|
535 FORMAT( 3X,'Electron dynamics : the temperature is not controlled')
|
|
540 FORMAT( 3X,'Electron dynamics with rescaling of velocities :',/ &
|
|
,3X,'Average kinetic energy required = ',F11.6,'(A.U.)' &
|
|
,'Tolerance = ',F11.6)
|
|
545 FORMAT( 3X,'Electron dynamics with canonical temp. control : ',/ &
|
|
,3X,'Average kinetic energy required = ',F11.6,'(A.U.)' &
|
|
,'Tolerance = ',F11.6)
|
|
550 format(' ion dynamics: the temperature is not controlled'//)
|
|
555 format(' ion dynamics with rescaling of velocities:'/ &
|
|
& ' temperature required=',f10.5,'(kelvin)',' tolerance=', &
|
|
& f10.5//)
|
|
560 format(' ion dynamics with canonical temp. control:'/ &
|
|
& ' temperature required=',f10.5,'(kelvin)',' tolerance=', &
|
|
& f10.5//)
|
|
562 format(' ion dynamics with nose` temp. control:'/ &
|
|
& ' temperature required=',f10.5,'(kelvin)',' nose` mass = ',&
|
|
& f10.3//)
|
|
563 format(' ion dynamics with nose` temp. control:'/ &
|
|
& ' temperature required=',f10.5,'(kelvin)'/ &
|
|
& ' NH chain length= ',i3,' active degrees of freedom=',i3,/ &
|
|
& ' nose` mass(es) =',20(1X,f10.3)//)
|
|
566 format(' electronic dynamics with nose` temp. control:'/ &
|
|
& ' elec. kin. en. required=',f10.5,'(hartree)', &
|
|
& ' nose` mass = ',f10.3//)
|
|
580 FORMAT( 3X,'Nstepe = ',I3 &
|
|
,' purely electronic steepest descent steps',/ &
|
|
,3X,'are performed for every ionic step in the program')
|
|
590 FORMAT( 3X,'Electron temperature control via nose thermostat')
|
|
!
|
|
|
|
700 format( /,3X, 'Verbosity: iprsta = ',i2,/)
|
|
720 format( 3X, 'charge density is read from unit 47')
|
|
721 format( 3X, 'charge density is written in unit 47')
|
|
722 format( 3X, 'local potential is written in unit 46')
|
|
|
|
END SUBROUTINE modules_info
|
|
|
|
|
|
! ----------------------------------------------------------------
|
|
END MODULE input
|
|
! ----------------------------------------------------------------
|