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quantum-espresso/Modules/control_flags.f90

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!
! Copyright (C) 2002-2005 Quantum-ESPRESSO group
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
! or http://www.gnu.org/copyleft/gpl.txt .
!
!=----------------------------------------------------------------------------=!
MODULE control_flags
!=--------------------------------------------------------------------------=!
!
! ... this module contains all basic variables that controls the istuctions
! ... execution flow
!----------------------------------------------
!
USE kinds
USE parameters
!
IMPLICIT NONE
!
SAVE
!
PRIVATE
!
TYPE convergence_criteria
!
LOGICAL :: active
INTEGER :: nstep
REAL(DP) :: ekin
REAL(DP) :: derho
REAL(DP) :: force
!
END TYPE convergence_criteria
!
TYPE ionic_conjugate_gradient
!
LOGICAL :: active
INTEGER :: nstepix
INTEGER :: nstepex
REAL(DP) :: ionthr
REAL(DP) :: elethr
!
END TYPE ionic_conjugate_gradient
!
PUBLIC :: tbeg, nomore, nbeg, isave, iprint, tv0rd, nv0rd, tzeroc, tzerop, &
newnfi, tnewnfi, tfor, tpre, tzeroe, tsde, tsdp, tsdc, taurdr, &
ndr, ndw, tortho, ortho_eps, ortho_max, tstress, tprnfor, &
timing, memchk, tconjgrad, tprnsfac, toptical, tcarpar, &
trane,dt_old,ampre, tranp, amprp, tdipole, t_diis, t_diis_simple,&
t_diis_rot, tnosee, tnosep, tnoseh, tcp, tcap, tdamp, tdampions, &
tconvthrs, tolp, convergence_criteria, tionstep, nstepe, &
tsteepdesc, ionic_conjugate_gradient, tconjgrad_ion, tatomicwfc, &
tscreen, gamma_only, force_pairing, tchi2
!
PUBLIC :: fix_dependencies, check_flags
PUBLIC :: tvlocw, trhor, thdyn, iprsta
PUBLIC :: twfcollect, printwfc
PUBLIC :: tuspp
PUBLIC :: program_name
!
! ... declare execution control variables
!
CHARACTER(LEN=4) :: program_name = ' ' ! used to control execution flow inside module
! main_program = 'PWSC' pwscf
! 'FPMD' fpmd
! 'CPVC' cp
! 'SMCP' smcp
!
LOGICAL :: tvlocw = .FALSE. ! write potential to unit 46 (only cp, seldom used)
LOGICAL :: trhor = .FALSE. ! read rho from unit 47 (only cp, seldom used)
!
LOGICAL :: tsde = .FALSE. ! electronic steepest descent
LOGICAL :: tzeroe = .FALSE. ! set to zero the electronic velocities
LOGICAL :: tfor = .FALSE. ! move the ions ( calculate forces )
LOGICAL :: tsdp = .FALSE. ! ionic steepest descent
LOGICAL :: tzerop = .FALSE. ! set to zero the ionic velocities
LOGICAL :: tprnfor = .FALSE. ! print forces to standard output
LOGICAL :: taurdr = .FALSE. ! read ionic position from standard input
LOGICAL :: tv0rd = .FALSE. ! read ionic velocities from standard input
LOGICAL :: tpre = .FALSE. ! calculate stress, and (in fpmd) variable cell dynamic
LOGICAL :: thdyn = .FALSE. ! variable-cell dynamics (only cp)
LOGICAL :: tsdc = .FALSE. ! cell geometry steepest descent
LOGICAL :: tzeroc = .FALSE. ! set to zero the cell geometry velocities
LOGICAL :: tstress = .FALSE. ! print stress to standard output
LOGICAL :: tortho = .FALSE. ! use iterative orthogonalization
LOGICAL :: tconjgrad = .FALSE. ! use conjugate gradient electronic minimization
LOGICAL :: timing = .FALSE. ! print out timing information
LOGICAL :: memchk = .FALSE. ! check for memory leakage
LOGICAL :: tprnsfac = .FALSE. ! print out structure factor
LOGICAL :: toptical = .FALSE. ! print out optical properties
LOGICAL :: tcarpar = .FALSE. ! tcarpar is set TRUE for a "pure" Car Parrinello simulation
LOGICAL :: tdamp = .FALSE. ! Use damped dinamics for electrons
LOGICAL :: tdampions = .FALSE. ! Use damped dinamics for electrons
LOGICAL :: tatomicwfc = .FALSE. ! Use atomic wavefunctions as starting guess for ch. density
LOGICAL :: tscreen = .FALSE. ! Use screened coulomb potentials for cluster calculations
LOGICAL :: twfcollect = .FALSE. ! Collect wave function in the restart file at the end of run.
LOGICAL :: tuspp = .FALSE. ! Ultra-soft pseudopotential are being used
INTEGER :: printwfc = -1 ! Print wave functions, temporarely used only by ensemble-dft
LOGICAL :: force_pairing = .FALSE. ! ... Force pairing
LOGICAL :: tchi2 = .FALSE. ! Compute Chi^2
!
TYPE (convergence_criteria) :: tconvthrs
! thresholds used to check GS convergence
!
! ... Ionic vs Electronic step frequency
! ... When "ion_nstep > 1" and "electron_dynamics = 'md' | 'sd' ", ions are
! ... propagated every "ion_nstep" electronic step only if the electronic
! ... "ekin" is lower than "ekin_conv_thr"
!
LOGICAL :: tionstep = .FALSE.
INTEGER :: nstepe = 1
! parameters to control how many electronic steps
! between ions move
LOGICAL :: tsteepdesc = .FALSE.
! parameters for electronic steepest desceent
TYPE (ionic_conjugate_gradient) :: tconjgrad_ion
! conjugate gradient for ionic minimization
INTEGER :: nbeg = 0 ! internal code for initialization ( -1, 0, 1, 2, .. )
INTEGER :: ndw = 0 !
INTEGER :: ndr = 0 !
INTEGER :: nomore = 0 !
INTEGER :: iprint = 0 ! print output every iprint step
INTEGER :: isave = 0 ! write restart to ndr unit every isave step
INTEGER :: nv0rd = 0 !
INTEGER :: iprsta = 0 ! output verbosity (increasing from 0 to infinity)
!
! ... .TRUE. if only gamma point is used
!
LOGICAL :: gamma_only = .TRUE.
!
LOGICAL :: tnewnfi = .FALSE.
INTEGER :: newnfi = 0
!
! This variable is used whenever a timestep change is requested
!
REAL(DP) :: dt_old = -1.0D0
!
! ... Wave function randomization
!
LOGICAL :: trane = .FALSE.
REAL(DP) :: ampre = 0.D0
!
! ... Ionic position randomization
!
LOGICAL :: tranp(nsx) = .FALSE.
REAL(DP) :: amprp(nsx) = 0.D0
!
! ... Read the cell from standard input
!
LOGICAL :: tbeg = .FALSE.
!
! ... This flags control the calculation of the Dipole Moments
!
LOGICAL :: tdipole = .FALSE.
!
! ... Flags that controls DIIS electronic minimization
!
LOGICAL :: t_diis = .FALSE.
LOGICAL :: t_diis_simple = .FALSE.
LOGICAL :: t_diis_rot = .FALSE.
!
! ... Flag controlling the Nose thermostat for electrons
!
LOGICAL :: tnosee = .FALSE.
!
! ... Flag controlling the Nose thermostat for the cell
!
LOGICAL :: tnoseh = .FALSE.
!
! ... Flag controlling the Nose thermostat for ions
!
LOGICAL :: tnosep = .FALSE.
LOGICAL :: tcap = .FALSE.
LOGICAL :: tcp = .FALSE.
REAL(DP) :: tolp = 0.D0 ! tolerance for temperature variation
!
REAL(DP), PUBLIC :: &
ekin_conv_thr = 0.D0, &! conv. threshold for fictitious e. kinetic energy
etot_conv_thr = 0.D0, &! conv. threshold for DFT energy
forc_conv_thr = 0.D0 ! conv. threshold for atomic forces
INTEGER, PUBLIC :: &
ekin_maxiter = 100, &! max number of iter. for ekin convergence
etot_maxiter = 100, &! max number of iter. for etot convergence
forc_maxiter = 100 ! max number of iter. for atomic forces conv.
!
! ... Several variables controlling the run ( used mainly in PW calculations )
!
! ... logical flags controlling the execution
!
LOGICAL, PUBLIC :: &
lfixatom, &! if .TRUE. some atom is kept fixed
lscf, &! if .TRUE. the calc. is selfconsistent
lbfgs, &! if .TRUE. the calc. is a relaxation based on new BFGS scheme
lmd, &! if .TRUE. the calc. is a dynamics
lmetadyn, &! if .TRUE. the calc. is a meta-dynamics
lpath, &! if .TRUE. the calc. is a path optimizations
lneb, &! if .TRUE. the calc. is NEB dynamics
lsmd, &! if .TRUE. the calc. is string dynamics
lwf, &! if .TRUE. the calc. is with wannier functions
lphonon, &! if .TRUE. the calc. is phonon
lbands, &! if .TRUE. the calc. is band structure
lconstrain, &! if .TRUE. the calc. is constraint
ldamped, &! if .TRUE. the calc. is a damped dynamics
lrescale_t, &! if .TRUE. the ionic temperature is rescaled
langevin_rescaling, &! if .TRUE. the ionic dynamics is overdamped Langevin
lcoarsegrained, &! if .TRUE. a coarse-grained phase-space is used
restart ! if .TRUE. restart from results of a preceding run
!
! ... pw self-consistency
!
INTEGER, PUBLIC :: &
ngm0, &! used in mix_rho
niter, &! the maximum number of iteration
nmix, &! the number of iteration kept in the history
imix ! the type of mixing (0=plain,1=TF,2=local-TF)
REAL(DP), PUBLIC :: &
mixing_beta, &! the mixing parameter
tr2 ! the convergence threshold for potential
LOGICAL, PUBLIC :: &
conv_elec ! if .TRUE. electron convergence has been reached
!
! ... pw diagonalization
!
REAL(DP), PUBLIC :: &
ethr ! the convergence threshold for eigenvalues
INTEGER, PUBLIC :: &
david, &! used on Davidson diagonalization
isolve, &! Davidson or CG or DIIS diagonalization
max_cg_iter, &! maximum number of iterations in a CG di
diis_buff, &! dimension of the buffer in diis
diis_ndim ! dimension of reduced basis in DIIS
LOGICAL, PUBLIC :: &
diago_full_acc ! if true all the empty eigenvalues have the same
! accuracy of the occupied ones
!
! ... wfc and rho extrapolation
!
REAL(DP), PUBLIC :: &
alpha0, &! the mixing parameters for the extrapolation
beta0 ! of the starting potential
INTEGER, PUBLIC :: &
history, &! number of old steps available for potential updating
pot_order, &! type of potential updating ( see update_pot )
wfc_order ! type of wavefunctions updating ( see update_pot )
!
! ... ionic dynamics
!
INTEGER, PUBLIC :: &
nstep, &! number of ionic steps
istep ! current ionic step
LOGICAL, PUBLIC :: &
conv_ions ! if .TRUE. ionic convergence has been reached
REAL(DP), PUBLIC :: &
upscale ! maximum reduction of convergence threshold
!
! ... system's symmetries
!
LOGICAL, PUBLIC :: &
nosym, &! if .TRUE. no symmetry is used
noinv = .FALSE. ! if .TRUE. eliminates inversion symmetry
!
! ... phonon calculation
!
INTEGER, PUBLIC :: &
modenum ! for single mode phonon calculation
!
! ... printout control
!
LOGICAL, PUBLIC :: &
reduce_io ! if .TRUE. reduce the I/O to the strict minimum
INTEGER, PUBLIC :: &
iverbosity ! type of printing ( 0 few, 1 all )
!
! ... miscellany
!
LOGICAL, PUBLIC :: &
use_para_diago = .FALSE. ! if .TRUE. a parallel Householder algorithm
! can be used
INTEGER, PUBLIC :: &
para_diago_dim = 0 ! minimum matrix dimension above which a parallel
! algorithm is used
!
INTEGER :: ortho_max = 0 ! maximum number of iterations in routine ortho
REAL(DP) :: ortho_eps = 0.D0 ! threshold for convergence in routine ortho
!
! ... Task Groups parallelization
!
LOGICAL, PUBLIC :: &
use_task_groups = .FALSE. ! if TRUE task groups parallelization is used
!
! ... end of module-scope declarations
!
!=--------------------------------------------------------------------------=!
CONTAINS
!=--------------------------------------------------------------------------=!
!
!------------------------------------------------------------------------
SUBROUTINE fix_dependencies()
!------------------------------------------------------------------------
!
IMPLICIT NONE
!
! ... Car Parrinello simulation
!
tcarpar = .TRUE.
!
IF ( tconjgrad .OR. t_diis .OR. tsteepdesc ) THEN
!
tcarpar = .FALSE.
!
END IF
!
! ... if thdyn = .FALSE. set TSDC and TZEROC to .FALSE. too.
!
IF ( .NOT. thdyn ) THEN
!
tsdc = .FALSE.
tzeroc = .FALSE.
!
END IF
!
IF ( .NOT. tfor ) THEN
!
tzerop = .FALSE.
tv0rd = .FALSE.
tsdp = .FALSE.
tcp = .FALSE.
tcap = .FALSE.
tnosep = .FALSE.
!
ELSE
!
IF ( tsdp ) THEN
!
tcp = .FALSE.
tcap = .FALSE.
tnosep = .FALSE.
tv0rd = .FALSE.
!
END IF
!
IF ( tv0rd ) tzerop = .TRUE.
!
END IF
!
IF ( tsde ) tnosee = .FALSE.
!
CALL check_flags()
!
RETURN
!
END SUBROUTINE fix_dependencies
!
!------------------------------------------------------------------------
SUBROUTINE check_flags()
!------------------------------------------------------------------------
!
! ... do some checks for consistency
!
IF ( tnosee .AND. t_diis ) &
CALL errore( ' control_flags ', 'DIIS + ELECT. NOSE ? ', 0 )
!
!IF ( tortho .AND. t_diis ) &
! CALL errore(' control_flags ','DIIS, ORTHO NOT PERMITTED',0)
!
IF ( tnosep .AND. tcp ) &
CALL errore( ' control_flags ', ' TCP AND TNOSEP BOTH TRUE', 0 )
!
IF ( tnosep .AND. tcap ) &
CALL errore( ' control_flags ', ' TCAP AND TNOSEP BOTH TRUE', 0 )
!
IF ( tcp .AND. tcap ) &
CALL errore( ' control_flags ', ' TCP AND TCAP BOTH TRUE', 0 )
!
IF ( tdipole .AND. thdyn ) &
CALL errore( ' control_flags ', ' DIPOLE WITH CELL DYNAMICS ', 0 )
!
IF ( tv0rd .AND. tsdp ) &
CALL errore( ' control_flags ', &
& ' READING IONS VELOCITY WITH STEEPEST D.', 0 )
!
RETURN
!
END SUBROUTINE check_flags
!
END MODULE control_flags
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