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quantum-espresso/Modules/control_flags.f90

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!
! Copyright (C) 2002-2016 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 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
!
PUBLIC :: tbeg, nomore, nbeg, isave, iprint, tv0rd, tzeroc, tzerop, &
tfor, tpre, tzeroe, tsde, tsdp, tsdc, taurdr, &
ndr, ndw, tortho, ortho_eps, ortho_max, tstress, tprnfor, &
timing, memchk, trane, dt_old, ampre, tranp, amprp, &
tnosee, tnosep, tnoseh, tcp, tcap, &
tconvthrs, tolp, convergence_criteria, tionstep, nstepe, &
tscreen, gamma_only, force_pairing, lecrpa, tddfpt, smallmem, &
tfirst, tlast, tprint, trescalee, max_xml_steps, dfpt_hub, &
dt_xml_old, symm_by_label, use_spinflip
!
PUBLIC :: fix_dependencies, check_flags
PUBLIC :: tksw, trhor, thdyn, trhow
!
! ... declare execution control variables
!
LOGICAL :: trhor = .FALSE. ! read rho from unit 47 (only cp, seldom used)
LOGICAL :: trhow = .FALSE. ! CP code, write rho to restart dir
LOGICAL :: tksw = .FALSE. ! CP: write Kohn-Sham states to restart dir
LOGICAL :: tfirst = .TRUE. ! CP: true if first iteration after restart
LOGICAL :: tlast = .FALSE. ! CP: true if last iteration before ending
LOGICAL :: tprint = .FALSE. ! CP: set to true when calculation of time
! derivatives of wave functions must be
! computed via projection on occupied
! manifold
!
LOGICAL :: tsde = .FALSE. ! electronic steepest descent
LOGICAL :: tzeroe = .FALSE. ! set to zero the electronic velocities
LOGICAL :: trescalee = .FALSE. ! rescale the electronics 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 :: timing = .FALSE. ! print out timing information
LOGICAL :: memchk = .FALSE. ! check for memory leakage
LOGICAL :: tscreen = .FALSE. ! Use screened coulomb potentials for cluster calculations
LOGICAL :: force_pairing = .FALSE. ! Force pairing
LOGICAL :: lecrpa = .FALSE. ! RPA correlation energy request
LOGICAL :: dfpt_hub = .FALSE. ! If .true. perform the SCF calculation of U (and V)
! and let PW rotuines to know about this
LOGICAL :: tddfpt = .FALSE. ! use TDDFPT specific tweaks when using the Environ plugin
LOGICAL :: smallmem = .FALSE. ! the memory per task is small
LOGICAL :: symm_by_label = .FALSE. ! use atomic labels to detect symmetry
LOGICAL :: use_spinflip = .FALSE. ! in collinear case add allow rotations + spinflip
!
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
INTEGER :: nbeg = 0 ! internal code for initialization ( -1, 0, 1, 2, .. )
INTEGER :: ndw = 0 !
INTEGER :: ndr = 0 !
INTEGER :: nomore = 0 !
INTEGER :: iprint =10 ! print output every iprint step
INTEGER :: max_xml_steps =0 ! max number of dynamics included in xml file if 0 all steps are included.
INTEGER :: isave = 0 ! write restart to ndr unit every isave step
!
! ... .TRUE. if only gamma point is used
!
LOGICAL :: gamma_only = .TRUE.
!
! This variable is used whenever a timestep change is requested
!
REAL(DP) :: dt_old = -1.0_DP
!
! This is necessary to mantain compatibility with the old way of changing the molecular dynamics integration timestep.
! The code needs to check, in case the old method is used, that the input old timestep and the xml old timestep are the same
!
REAL(DP) :: dt_xml_old = -1.0_DP
!
! ... Wave function randomization
!
LOGICAL :: trane = .FALSE.
REAL(DP) :: ampre = 0.0_DP
!
! ... Ionic position randomization
!
LOGICAL :: tranp(nsx) = .FALSE.
REAL(DP) :: amprp(nsx) = 0.0_DP
!
! ... Read the cell from standard input
!
LOGICAL :: tbeg = .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 = 0.0_DP ! tolerance for temperature variation
!
REAL(DP), PUBLIC :: &
ekin_conv_thr = 0.0_DP, &! conv. threshold for fictitious e. kinetic energy
etot_conv_thr = 0.0_DP, &! conv. threshold for DFT energy
forc_conv_thr = 0.0_DP ! 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 :: &
lscf =.FALSE., &! if .TRUE. the calc. is selfconsistent
lbfgs =.FALSE., &! if .TRUE. the calc. is a relaxation based on BFGS
lmd =.FALSE., &! if .TRUE. the calc. is a dynamics
lwf =.FALSE., &! if .TRUE. the calc. is with wannier functions
!=================================================================
!exx_wf related
lwfnscf =.FALSE., &
lwfpbe0nscf=.FALSE.,&
!=================================================================
lbands =.FALSE., &! if .TRUE. the calc. is band structure
lconstrain=.FALSE.,&! if .TRUE. the calc. is constraint
llondon =.FALSE., & ! if .TRUE. compute Grimme D2 dispersion corrections
ldftd3 =.FALSE., & ! if .TRUE. compute Grimme D3 dispersion corrections
ts_vdw =.FALSE., & ! as above for Tkatchenko-Scheffler disp.corrections
mbd_vdw =.FALSE., &!as above for MBD correction
lxdm =.FALSE., & ! if .TRUE. compute XDM dispersion corrections
lensemb =.FALSE., &! if .TRUE. compute ensemble energies
restart =.FALSE. ! if .TRUE. restart from results of a preceding run
!
! ... pw self-consistency
!
INTEGER, PUBLIC :: &
ngm0, &! used in mix_rho
nexxiter, &! the maximum number of outer iteration (exx)
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)
INTEGER, PUBLIC :: &
n_scf_steps ! number of scf iterations to reach convergence
REAL(DP), PUBLIC :: &
mixing_beta, &! the mixing parameter
tr2, &! the convergence threshold for potential
scf_error=0.0 ! actual convergence reached
LOGICAL, PUBLIC :: &
conv_elec ! if .TRUE. electron convergence has been reached
! next 3 variables used for EXX calculations
LOGICAL, PUBLIC :: &
adapt_thr ! if .TRUE. an adaptive convergence threshold is used
! for the scf cycle in an EXX calculation.
REAL(DP), PUBLIC :: &
tr2_init, &! initial value of tr2 for adaptive thresholds
tr2_multi ! the dexx multiplier for adaptive thresholds
! tr2 = tr2_multi * dexx after each V_exx update
LOGICAL, PUBLIC :: scf_must_converge
!
! ... pw diagonalization
!
REAL(DP), PUBLIC :: &
ethr ! the convergence threshold for eigenvalues
INTEGER, PUBLIC :: &
isolve, &! index selecting Davidson, CG, PPCG, ParO or RMM diagonalization
david, &! max dimension of subspace in Davidson diagonalization
max_cg_iter, &! maximum number of iterations in a CG call
max_ppcg_iter, &! maximum number of iterations in a PPCG call
rmm_ndim, &! max dimension of subspace in RMM-DIIS diagonalization
gs_nblock ! blocking size in Gram-Schmidt orthogonalization
LOGICAL, PUBLIC :: &
rmm_conv, &! if true, RMM-DIIS is performed up to converge
rmm_with_davidson = .TRUE., &! if true RMM-DIIS in alternance with davidson
diago_full_acc = .FALSE. ! if true, empty eigenvalues have the same
! accuracy of the occupied ones
!
! ... ionic dynamics
!
INTEGER, PUBLIC :: &
nstep = 1, &! number of ionic steps
istep = 0 ! 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 :: &
noinv = .FALSE. ! if .TRUE. q=>-q symmetry not used in k-point generation
!
! ... phonon calculation
!
INTEGER, PUBLIC :: &
modenum ! for single mode phonon calculation
!
! ... printout control
!
INTEGER, PUBLIC :: &
io_level = 1 ! variable controlling the amount of I/O to file
INTEGER, PUBLIC :: & ! variable controlling the amount of I/O to output
iverbosity = 0 ! -1 minimal, 0 low, 1 medium, 2 high, 3 debug
!
! ... self-interaction correction and scissor operator
!
LOGICAL, PUBLIC :: sic = .FALSE.
LOGICAL, PUBLIC :: scissor = .FALSE.
!
! ... miscellany
!
LOGICAL, PUBLIC :: &
use_para_diag = .FALSE. ! if .TRUE. a fully distributed memory iteration
! algorithm and parallel Householder algorithm are used
!
LOGICAL, PUBLIC :: &
remove_rigid_rot = .FALSE. ! if .TRUE. the total torque acting on the atoms
! is removed
LOGICAL, PUBLIC :: &
do_makov_payne = .FALSE. ! if .TRUE. makov-payne correction for isolated
! system is used
LOGICAL, PUBLIC :: &
use_gpu = .FALSE. ! if .TRUE. selects the accelerated version of the subroutines
! when available
!
TYPE(offload_kind_acc), PUBLIC :: offload_acc ! flag to select CUF/OpenACC offload type
TYPE(offload_kind_omp), PUBLIC :: offload_omp ! flag to select OpenMP5 offload type
TYPE(offload_kind_cpu), PUBLIC :: offload_cpu ! flag to select no offload type (CPU execution)
#if defined(__CUDA)
TYPE(offload_kind_acc), PUBLIC :: offload_type ! flag to point the actual currently used offload type
#elif defined(__OPENMP_GPU)
TYPE(offload_kind_omp), PUBLIC :: offload_type
#else
TYPE(offload_kind_cpu), PUBLIC :: offload_type
#endif
!
INTEGER, PUBLIC :: &
#if defined(__CUDA)
many_fft = 16 ! the size of FFT batches in vloc_psi and
! sumband. Only use in accelerated subroutines.
#else
many_fft = 1
#endif
!
INTEGER :: ortho_max = 0 ! maximum number of iterations in routine ortho
REAL(DP) :: ortho_eps = 0.0_DP ! threshold for convergence in routine ortho
!
! ... Number of neighbouring cell to consider in ewald sum
!
INTEGER, PUBLIC :: iesr = 1
!
! ... Real-space algorithms
!
LOGICAL, PUBLIC :: tqr=.FALSE. ! if true the Q are in real space
!
! ... Augmentation charge and beta smoothing
!
LOGICAL, PUBLIC :: tq_smoothing=.FALSE. ! if true the Q are smoothed
LOGICAL, PUBLIC :: tbeta_smoothing=.FALSE. ! if true the betas are smoothed
!
! ... External Forces on Ions
!
LOGICAL, PUBLIC :: textfor = .FALSE.
LOGICAL, PUBLIC :: treinit_gvecs = .FALSE.
!
! ... end of module-scope declarations
!
!=--------------------------------------------------------------------------=!
CONTAINS
!=--------------------------------------------------------------------------=!
!
!------------------------------------------------------------------------
SUBROUTINE fix_dependencies()
!------------------------------------------------------------------------
!
IMPLICIT NONE
!
! ... 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 ( 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 ( 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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