mirror of https://gitlab.com/QEF/q-e.git
405 lines
15 KiB
Fortran
405 lines
15 KiB
Fortran
!
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! Copyright (C) 2002-2007 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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MODULE control_flags
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!=--------------------------------------------------------------------------=!
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!
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! ... this module contains all basic variables that controls the
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! ... execution flow
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!----------------------------------------------
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!
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USE kinds
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USE parameters
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!
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IMPLICIT NONE
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!
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SAVE
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!
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PRIVATE
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!
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TYPE convergence_criteria
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!
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LOGICAL :: active
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INTEGER :: nstep
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REAL(DP) :: ekin
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REAL(DP) :: derho
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REAL(DP) :: force
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!
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END TYPE convergence_criteria
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!
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PUBLIC :: tbeg, nomore, nbeg, isave, iprint, tv0rd, nv0rd, tzeroc, tzerop, &
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newnfi, tnewnfi, tfor, tpre, tzeroe, tsde, tsdp, tsdc, taurdr, &
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ndr, ndw, tortho, ortho_eps, ortho_max, tstress, tprnfor, &
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timing, memchk, tprnsfac, tcarpar, &
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trane,dt_old,ampre, tranp, amprp, tdipole, t_diis, t_diis_simple,&
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t_diis_rot, tnosee, tnosep, tnoseh, tcp, tcap, tdamp, tdampions, &
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tconvthrs, tolp, convergence_criteria, tionstep, nstepe, &
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tsteepdesc, tatomicwfc, tscreen, gamma_only, force_pairing, tchi2
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!
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PUBLIC :: fix_dependencies, check_flags
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PUBLIC :: tksw, trhor, thdyn, iprsta, trhow
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PUBLIC :: twfcollect, printwfc
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PUBLIC :: lkpoint_dir
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PUBLIC :: program_name
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!
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! ... declare execution control variables
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!
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CHARACTER(LEN=4) :: program_name = ' ' ! used to control execution flow
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! inside module: 'FPMD' or 'CP90'
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!
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LOGICAL :: trhor = .FALSE. ! read rho from unit 47 (only cp, seldom used)
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LOGICAL :: trhow = .FALSE. ! CP code, write rho to restart dir
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LOGICAL :: tksw = .FALSE. ! CP: write Kohn-Sham states to restart dir
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!
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LOGICAL :: tsde = .FALSE. ! electronic steepest descent
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LOGICAL :: tzeroe = .FALSE. ! set to zero the electronic velocities
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LOGICAL :: tfor = .FALSE. ! move the ions ( calculate forces )
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LOGICAL :: tsdp = .FALSE. ! ionic steepest descent
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LOGICAL :: tzerop = .FALSE. ! set to zero the ionic velocities
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LOGICAL :: tprnfor = .FALSE. ! print forces to standard output
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LOGICAL :: taurdr = .FALSE. ! read ionic position from standard input
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LOGICAL :: tv0rd = .FALSE. ! read ionic velocities from standard input
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LOGICAL :: tpre = .FALSE. ! calculate stress, and (in fpmd) variable cell dynamic
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LOGICAL :: thdyn = .FALSE. ! variable-cell dynamics (only cp)
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LOGICAL :: tsdc = .FALSE. ! cell geometry steepest descent
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LOGICAL :: tzeroc = .FALSE. ! set to zero the cell geometry velocities
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LOGICAL :: tstress = .FALSE. ! print stress to standard output
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LOGICAL :: tortho = .FALSE. ! use iterative orthogonalization
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LOGICAL :: tconjgrad = .FALSE. ! use conjugate gradient electronic minimization
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LOGICAL :: timing = .FALSE. ! print out timing information
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LOGICAL :: memchk = .FALSE. ! check for memory leakage
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LOGICAL :: tprnsfac = .FALSE. ! print out structure factor
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LOGICAL :: tcarpar = .FALSE. ! tcarpar is set TRUE for a "pure" Car Parrinello simulation
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LOGICAL :: tdamp = .FALSE. ! Use damped dynamics for electrons
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LOGICAL :: tdampions = .FALSE. ! Use damped dynamics for ions
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LOGICAL :: tatomicwfc = .FALSE. ! Use atomic wavefunctions as starting guess for ch. density
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LOGICAL :: tscreen = .FALSE. ! Use screened coulomb potentials for cluster calculations
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LOGICAL :: twfcollect = .FALSE. ! Collect wave function in the restart file at the end of run.
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LOGICAL :: lkpoint_dir = .TRUE. ! save each k point in a different directory
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INTEGER :: printwfc = -1 ! Print wave functions, temporarely used only by ensemble-dft
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LOGICAL :: force_pairing = .FALSE. ! Force pairing
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LOGICAL :: tchi2 = .FALSE. ! Compute Chi^2
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!
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TYPE (convergence_criteria) :: tconvthrs
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! thresholds used to check GS convergence
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!
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! ... Ionic vs Electronic step frequency
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! ... When "ion_nstep > 1" and "electron_dynamics = 'md' | 'sd' ", ions are
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! ... propagated every "ion_nstep" electronic step only if the electronic
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! ... "ekin" is lower than "ekin_conv_thr"
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!
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LOGICAL :: tionstep = .FALSE.
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INTEGER :: nstepe = 1
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! parameters to control how many electronic steps
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! between ions move
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LOGICAL :: tsteepdesc = .FALSE.
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! parameters for electronic steepest desceent
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INTEGER :: nbeg = 0 ! internal code for initialization ( -1, 0, 1, 2, .. )
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INTEGER :: ndw = 0 !
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INTEGER :: ndr = 0 !
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INTEGER :: nomore = 0 !
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INTEGER :: iprint = 0 ! print output every iprint step
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INTEGER :: isave = 0 ! write restart to ndr unit every isave step
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INTEGER :: nv0rd = 0 !
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INTEGER :: iprsta = 0 ! output verbosity (increasing from 0 to infinity)
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!
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! ... .TRUE. if only gamma point is used
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!
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LOGICAL :: gamma_only = .TRUE.
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!
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LOGICAL :: tnewnfi = .FALSE.
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INTEGER :: newnfi = 0
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!
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! This variable is used whenever a timestep change is requested
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!
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REAL(DP) :: dt_old = -1.0_DP
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!
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! ... Wave function randomization
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!
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LOGICAL :: trane = .FALSE.
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REAL(DP) :: ampre = 0.0_DP
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!
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! ... Ionic position randomization
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!
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LOGICAL :: tranp(nsx) = .FALSE.
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REAL(DP) :: amprp(nsx) = 0.0_DP
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!
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! ... Read the cell from standard input
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!
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LOGICAL :: tbeg = .FALSE.
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!
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! ... This flags control the calculation of the Dipole Moments
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!
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LOGICAL :: tdipole = .FALSE.
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!
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! ... Flags that controls DIIS electronic minimization
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!
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LOGICAL :: t_diis = .FALSE.
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LOGICAL :: t_diis_simple = .FALSE.
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LOGICAL :: t_diis_rot = .FALSE.
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!
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! ... Flag controlling the Nose thermostat for electrons
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!
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LOGICAL :: tnosee = .FALSE.
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!
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! ... Flag controlling the Nose thermostat for the cell
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!
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LOGICAL :: tnoseh = .FALSE.
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!
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! ... Flag controlling the Nose thermostat for ions
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!
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LOGICAL :: tnosep = .FALSE.
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LOGICAL :: tcap = .FALSE.
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LOGICAL :: tcp = .FALSE.
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REAL(DP) :: tolp = 0.0_DP ! tolerance for temperature variation
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!
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REAL(DP), PUBLIC :: &
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ekin_conv_thr = 0.0_DP, &! conv. threshold for fictitious e. kinetic energy
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etot_conv_thr = 0.0_DP, &! conv. threshold for DFT energy
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forc_conv_thr = 0.0_DP ! conv. threshold for atomic forces
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INTEGER, PUBLIC :: &
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ekin_maxiter = 100, &! max number of iter. for ekin convergence
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etot_maxiter = 100, &! max number of iter. for etot convergence
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forc_maxiter = 100 ! max number of iter. for atomic forces conv.
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!
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! ... Several variables controlling the run ( used mainly in PW calculations )
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!
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! ... logical flags controlling the execution
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!
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LOGICAL, PUBLIC :: &
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lfixatom, &! if .TRUE. some atom is kept fixed
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lscf, &! if .TRUE. the calc. is selfconsistent
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lbfgs, &! if .TRUE. the calc. is a relaxation based on BFGS scheme
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lmd, &! if .TRUE. the calc. is a dynamics
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llang, &! if .TRUE. the calc. is Langevin dynamics
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lmetadyn, &! if .TRUE. the calc. is meta-dynamics
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lpath, &! if .TRUE. the calc. is a path optimizations
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lneb, &! if .TRUE. the calc. is NEB dynamics
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lsmd, &! if .TRUE. the calc. is string dynamics
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lwf, &! if .TRUE. the calc. is with wannier functions
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lphonon, &! if .TRUE. the calc. is phonon
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lbands, &! if .TRUE. the calc. is band structure
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lconstrain, &! if .TRUE. the calc. is constraint
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ldamped, &! if .TRUE. the calc. is a damped dynamics
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lcoarsegrained, &! if .TRUE. a coarse-grained phase-space is used
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restart ! if .TRUE. restart from results of a preceding run
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!
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! ... pw self-consistency
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!
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INTEGER, PUBLIC :: &
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ngm0, &! used in mix_rho
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niter, &! the maximum number of iteration
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nmix, &! the number of iteration kept in the history
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imix ! the type of mixing (0=plain,1=TF,2=local-TF)
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REAL(DP), PUBLIC :: &
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mixing_beta, &! the mixing parameter
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tr2 ! the convergence threshold for potential
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LOGICAL, PUBLIC :: &
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conv_elec ! if .TRUE. electron convergence has been reached
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!
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! ... pw diagonalization
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!
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REAL(DP), PUBLIC :: &
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ethr ! the convergence threshold for eigenvalues
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INTEGER, PUBLIC :: &
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david, &! max dimension of subspace in Davidson diagonalization
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isolve, &! Davidson or CG or DIIS diagonalization
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max_cg_iter, &! maximum number of iterations in a CG di
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diis_buff, &! dimension of the buffer in diis
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diis_ndim ! dimension of reduced basis in DIIS
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LOGICAL, PUBLIC :: &
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diago_full_acc ! if true all the empty eigenvalues have the same
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! accuracy of the occupied ones
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!
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! ... wfc and rho extrapolation
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!
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REAL(DP), PUBLIC :: &
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alpha0, &! the mixing parameters for the extrapolation
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beta0 ! of the starting potential
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INTEGER, PUBLIC :: &
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history, &! number of old steps available for potential updating
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pot_order, &! type of potential updating ( see update_pot )
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wfc_order ! type of wavefunctions updating ( see update_pot )
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!
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! ... ionic dynamics
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!
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INTEGER, PUBLIC :: &
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nstep, &! number of ionic steps
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istep = 0 ! current ionic step
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LOGICAL, PUBLIC :: &
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conv_ions ! if .TRUE. ionic convergence has been reached
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REAL(DP), PUBLIC :: &
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upscale ! maximum reduction of convergence threshold
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!
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! ... system's symmetries
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!
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LOGICAL, PUBLIC :: &
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nosym, &! if .TRUE. no symmetry is used
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noinv = .FALSE. ! if .TRUE. q=>-q symmetry not used in k-point generation
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!
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! ... phonon calculation
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!
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INTEGER, PUBLIC :: &
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modenum ! for single mode phonon calculation
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!
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! ... printout control
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!
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INTEGER, PUBLIC :: &
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io_level = 1 ! variable controlling the amount of I/O to file
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INTEGER, PUBLIC :: &
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iverbosity ! type of printing ( 0 few, 1 all )
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!
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! ... miscellany
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!
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LOGICAL, PUBLIC :: &
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use_para_diag = .FALSE. ! if .TRUE. a fully distributed memory iteration
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! algorithm and parallel Householder algorithm are used
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!
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LOGICAL, PUBLIC :: &
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remove_rigid_rot = .FALSE. ! if .TRUE. the total torque acting on the atoms is
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! removed
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LOGICAL, PUBLIC :: &
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assume_isolated = .FALSE. ! if .TRUE. the system is assumed to be an
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! isolated molecule or cluster (in a supercell)
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!
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INTEGER :: ortho_max = 0 ! maximum number of iterations in routine ortho
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REAL(DP) :: ortho_eps = 0.0_DP ! threshold for convergence in routine ortho
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!
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! ... Linear Algebra parallelization
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!
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INTEGER, PUBLIC :: &
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ortho_para = 0 ! the number of processors to be used in linear algebra
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! ! parallel algorithm
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!
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! ... Task Groups parallelization
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!
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LOGICAL, PUBLIC :: &
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use_task_groups = .FALSE. ! if TRUE task groups parallelization is used
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!
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! ... Number of neighbouring cell to consider in ewald sum
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!
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INTEGER, PUBLIC :: iesr = 1
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!
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! ... Parameter for plotting Vh average
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!
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LOGICAL, PUBLIC :: tvhmean = .FALSE.
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! if TRUE save Vh average to file Vh_mean.out
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REAL(DP), PUBLIC :: vhrmin = 0.0_DP
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! starting "radius" for plotting
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REAL(DP), PUBLIC :: vhrmax = 1.0_DP
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! maximum "radius" for plotting
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CHARACTER(LEN=1), PUBLIC :: vhasse = 'Z'
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! averaging axis
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LOGICAL, PUBLIC :: tprojwfc = .FALSE.
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! in CP controls the printing of wave function projections
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! on atomic states
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LOGICAL, PUBLIC :: tqr=.FALSE. ! if true the Q are in real space
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!
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! ... end of module-scope declarations
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!
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!=--------------------------------------------------------------------------=!
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CONTAINS
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!=--------------------------------------------------------------------------=!
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!
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!------------------------------------------------------------------------
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SUBROUTINE fix_dependencies()
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!------------------------------------------------------------------------
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!
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IMPLICIT NONE
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!
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! ... Car Parrinello simulation
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!
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tcarpar = .TRUE.
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!
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IF ( t_diis .OR. tsteepdesc ) THEN
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!
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tcarpar = .FALSE.
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!
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END IF
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!
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! ... if thdyn = .FALSE. set TSDC and TZEROC to .FALSE. too.
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!
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IF ( .NOT. thdyn ) THEN
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!
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tsdc = .FALSE.
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tzeroc = .FALSE.
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!
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END IF
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!
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IF ( .NOT. tfor ) THEN
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!
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tzerop = .FALSE.
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tv0rd = .FALSE.
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tsdp = .FALSE.
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tcp = .FALSE.
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tcap = .FALSE.
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tnosep = .FALSE.
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!
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ELSE
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!
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IF ( tsdp ) THEN
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!
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tcp = .FALSE.
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tcap = .FALSE.
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tnosep = .FALSE.
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tv0rd = .FALSE.
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!
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END IF
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!
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IF ( tv0rd ) tzerop = .TRUE.
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!
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END IF
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!
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IF ( tsde ) tnosee = .FALSE.
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!
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CALL check_flags()
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!
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RETURN
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!
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END SUBROUTINE fix_dependencies
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!
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!------------------------------------------------------------------------
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SUBROUTINE check_flags()
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!------------------------------------------------------------------------
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!
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! ... do some checks for consistency
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!
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IF ( tnosee .AND. t_diis ) &
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CALL errore( ' control_flags ', 'DIIS + ELECT. NOSE ? ', 0 )
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!
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!IF ( tortho .AND. t_diis ) &
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! CALL errore(' control_flags ','DIIS, ORTHO NOT PERMITTED',0)
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!
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IF ( tnosep .AND. tcp ) &
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CALL errore( ' control_flags ', ' TCP AND TNOSEP BOTH TRUE', 0 )
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!
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IF ( tnosep .AND. tcap ) &
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CALL errore( ' control_flags ', ' TCAP AND TNOSEP BOTH TRUE', 0 )
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!
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IF ( tcp .AND. tcap ) &
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CALL errore( ' control_flags ', ' TCP AND TCAP BOTH TRUE', 0 )
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!
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IF ( tdipole .AND. thdyn ) &
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CALL errore( ' control_flags ', ' DIPOLE WITH CELL DYNAMICS ', 0 )
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!
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IF ( tv0rd .AND. tsdp ) &
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CALL errore( ' control_flags ', &
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& ' READING IONS VELOCITY WITH STEEPEST D.', 0 )
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!
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RETURN
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!
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END SUBROUTINE check_flags
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!
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END MODULE control_flags
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