1    MODULE kinds
2      INTEGER, PARAMETER :: DP = selected_real_kind(14,200)
3      PRIVATE
4      PUBLIC :: DP
5    END MODULE kinds
6
7MODULE constants
8  USE kinds, ONLY : DP
9  IMPLICIT NONE
10  SAVE
11  REAL(DP), PARAMETER :: pi = 3.14159265358979323846_DP
12  REAL(DP), PARAMETER :: tpi= 2.0_DP * pi
13  REAL(DP), PARAMETER :: fpi= 4.0_DP * pi
14  REAL(DP), PARAMETER :: sqrtpi = 1.77245385090551602729_DP
15  REAL(DP), PARAMETER :: sqrtpm1= 1.0_DP / sqrtpi
16  REAL(DP), PARAMETER :: sqrt2  = 1.41421356237309504880_DP
17  REAL(DP), PARAMETER :: H_PLANCK_SI      = 6.6260693D-34    ! J s
18  REAL(DP), PARAMETER :: K_BOLTZMANN_SI   = 1.3806505D-23    ! J K^-1
19  REAL(DP), PARAMETER :: ELECTRON_SI      = 1.60217653D-19   ! C
20  REAL(DP), PARAMETER :: ELECTRONVOLT_SI  = 1.60217653D-19   ! J
21  REAL(DP), PARAMETER :: ELECTRONMASS_SI  = 9.1093826D-31    ! Kg
22  REAL(DP), PARAMETER :: HARTREE_SI       = 4.35974417D-18   ! J
23  REAL(DP), PARAMETER :: RYDBERG_SI       = HARTREE_SI/2.0_DP! J
24  REAL(DP), PARAMETER :: BOHR_RADIUS_SI   = 0.5291772108D-10 ! m
25  REAL(DP), PARAMETER :: AMU_SI           = 1.66053886D-27   ! Kg
26  REAL(DP), PARAMETER :: K_BOLTZMANN_AU   = K_BOLTZMANN_SI / HARTREE_SI
27  REAL(DP), PARAMETER :: K_BOLTZMANN_RY   = K_BOLTZMANN_SI / RYDBERG_SI
28  REAL(DP), PARAMETER :: AUTOEV           = HARTREE_SI / ELECTRONVOLT_SI
29  REAL(DP), PARAMETER :: RYTOEV           = AUTOEV / 2.0_DP
30  REAL(DP), PARAMETER :: AMU_AU           = AMU_SI / ELECTRONMASS_SI
31  REAL(DP), PARAMETER :: AMU_RY           = AMU_AU / 2.0_DP
32  REAL(DP), PARAMETER :: AU_SEC           = H_PLANCK_SI/tpi/HARTREE_SI
33  REAL(DP), PARAMETER :: AU_PS            = AU_SEC * 1.0D+12
34  REAL(DP), PARAMETER :: AU_GPA           = HARTREE_SI / BOHR_RADIUS_SI ** 3 &
35                                            / 1.0D+9
36  REAL(DP), PARAMETER :: RY_KBAR          = 10.0_dp * AU_GPA / 2.0_dp
37  !
38  REAL(DP), PARAMETER :: DEBYE_SI         = 3.3356409519 * 1.0D-30 ! C*m
39  REAL(DP), PARAMETER :: AU_DEBYE         = ELECTRON_SI * BOHR_RADIUS_SI / &
40                                            DEBYE_SI
41  REAL(DP), PARAMETER :: eV_to_kelvin = ELECTRONVOLT_SI / K_BOLTZMANN_SI
42  REAL(DP), PARAMETER :: ry_to_kelvin = RYDBERG_SI / K_BOLTZMANN_SI
43  REAL(DP), PARAMETER :: eps4  = 1.0D-4
44  REAL(DP), PARAMETER :: eps6  = 1.0D-6
45  REAL(DP), PARAMETER :: eps8  = 1.0D-8
46  REAL(DP), PARAMETER :: eps14 = 1.0D-14
47  REAL(DP), PARAMETER :: eps16 = 1.0D-16
48  REAL(DP), PARAMETER :: eps32 = 1.0D-32
49  REAL(DP), PARAMETER :: gsmall = 1.0d-12
50  REAL(DP), PARAMETER :: e2 = 2.D0      ! the square of the electron charge
51  REAL(DP), PARAMETER :: degspin = 2.D0 ! the number of spins per level
52  REAL(DP), PARAMETER :: amconv = AMU_RY
53  REAL(DP), PARAMETER :: uakbar = RY_KBAR
54  REAL(DP), PARAMETER :: bohr_radius_cm = bohr_radius_si * 100.0
55  REAL(DP), PARAMETER :: BOHR_RADIUS_ANGS = bohr_radius_cm * 1.0D8
56  REAL(DP), PARAMETER :: ANGSTROM_AU = 1.0/BOHR_RADIUS_ANGS
57  REAL(DP), PARAMETER :: DIP_DEBYE = AU_DEBYE
58  REAL(DP), PARAMETER :: AU_TERAHERTZ  = AU_PS
59  REAL(DP), PARAMETER :: AU_TO_OHMCMM1 = 46000.0D0 ! (ohm cm)^-1
60  !
61
62END MODULE constants
63
64!
65! Copyright (C) 2001-2005 Quantum-ESPRESSO group
66! This file is distributed under the terms of the
67! GNU General Public License. See the file `License'
68! in the root directory of the present distribution,
69! or http://www.gnu.org/copyleft/gpl.txt .
70!
71!
72!---------------------------------------------------------------------------
73MODULE parameters
74  !---------------------------------------------------------------------------
75  !
76  IMPLICIT NONE
77  SAVE
78  !
79  INTEGER, PARAMETER :: &
80       ntypx  = 10,     &! max number of different types of atom
81       npsx   = ntypx,  &! max number of different PPs (obsolete)
82       npk    = 40000,  &! max number of k-points
83       lmaxx  = 3,      &! max non local angular momentum (l=0 to lmaxx)
84       nchix  = 6,      &! max number of atomic wavefunctions per atom
85       ndmx   = 2000     ! max number of points in the atomic radial mesh
86  !
87  INTEGER, PARAMETER :: &
88       nbrx = 14,          &! max number of beta functions
89       lqmax= 2*lmaxx+1,   &! max number of angular momenta of Q
90       nqfx = 8             ! max number of coefficients in Q smoothing
91  !
92  INTEGER, PARAMETER :: nacx    = 10         ! max number of averaged
93                                             ! quantities saved to the restart
94  INTEGER, PARAMETER :: nsx     = ntypx      ! max number of species
95  INTEGER, PARAMETER :: natx    = 5000       ! max number of atoms
96  INTEGER, PARAMETER :: npkx    = npk        ! max number of K points
97  INTEGER, PARAMETER :: ncnsx   = 101        ! max number of constraints
98  INTEGER, PARAMETER :: nspinx  = 2          ! max number of spinors
99  !
100  INTEGER, PARAMETER :: nhclm   = 4  ! max number NH chain length, nhclm can be
101                                     ! easily increased since the restart file
102                                     ! should be able to handle it, perhaps
103                                     ! better to align nhclm by 4
104  !
105  INTEGER, PARAMETER :: max_nconstr = 100
106  !
107  INTEGER, PARAMETER  ::  maxcpu = 2**17  ! Maximum number of CPU
108  INTEGER, PARAMETER  ::  maxgrp = 128    ! Maximum number of task-groups
109  !
110END MODULE parameters
111
112MODULE control_flags
113  USE kinds
114  USE parameters
115  IMPLICIT NONE
116  SAVE
117  TYPE convergence_criteria
118     !
119     LOGICAL  :: active
120     INTEGER  :: nstep
121     REAL(DP) :: ekin
122     REAL(DP) :: derho
123     REAL(DP) :: force
124     !
125  END TYPE convergence_criteria
126  !
127  TYPE ionic_conjugate_gradient
128     !
129     LOGICAL  :: active
130     INTEGER  :: nstepix
131     INTEGER  :: nstepex
132     REAL(DP) :: ionthr
133     REAL(DP) :: elethr
134     !
135  END TYPE ionic_conjugate_gradient
136  !
137  CHARACTER(LEN=4) :: program_name = ' '  !  used to control execution flow inside module
138  !
139  LOGICAL :: tvlocw    = .FALSE. ! write potential to unit 46 (only cp, seldom used)
140  LOGICAL :: trhor     = .FALSE. ! read rho from      unit 47 (only cp, seldom used)
141  LOGICAL :: trhow     = .FALSE. ! CP code, write rho to restart dir
142  !
143  LOGICAL :: tsde          = .FALSE. ! electronic steepest descent
144  LOGICAL :: tzeroe        = .FALSE. ! set to zero the electronic velocities
145  LOGICAL :: tfor          = .FALSE. ! move the ions ( calculate forces )
146  LOGICAL :: tsdp          = .FALSE. ! ionic steepest descent
147  LOGICAL :: tzerop        = .FALSE. ! set to zero the ionic velocities
148  LOGICAL :: tprnfor       = .FALSE. ! print forces to standard output
149  LOGICAL :: taurdr        = .FALSE. ! read ionic position from standard input
150  LOGICAL :: tv0rd         = .FALSE. ! read ionic velocities from standard input
151  LOGICAL :: tpre          = .FALSE. ! calculate stress, and (in fpmd) variable cell dynamic
152  LOGICAL :: thdyn         = .FALSE. ! variable-cell dynamics (only cp)
153  LOGICAL :: tsdc          = .FALSE. ! cell geometry steepest descent
154  LOGICAL :: tzeroc        = .FALSE. ! set to zero the cell geometry velocities
155  LOGICAL :: tstress       = .FALSE. ! print stress to standard output
156  LOGICAL :: tortho        = .FALSE. ! use iterative orthogonalization
157  LOGICAL :: tconjgrad     = .FALSE. ! use conjugate gradient electronic minimization
158  LOGICAL :: timing        = .FALSE. ! print out timing information
159  LOGICAL :: memchk        = .FALSE. ! check for memory leakage
160  LOGICAL :: tprnsfac      = .FALSE. ! print out structure factor
161  LOGICAL :: toptical      = .FALSE. ! print out optical properties
162  LOGICAL :: tcarpar       = .FALSE. ! tcarpar is set TRUE for a "pure" Car Parrinello simulation
163  LOGICAL :: tdamp         = .FALSE. ! Use damped dinamics for electrons
164  LOGICAL :: tdampions     = .FALSE. ! Use damped dinamics for electrons
165  LOGICAL :: tatomicwfc    = .FALSE. ! Use atomic wavefunctions as starting guess for ch. density
166  LOGICAL :: tscreen       = .FALSE. ! Use screened coulomb potentials for cluster calculations
167  LOGICAL :: twfcollect    = .FALSE. ! Collect wave function in the restart file at the end of run.
168  LOGICAL :: tuspp         = .FALSE. ! Ultra-soft pseudopotential are being used
169  INTEGER :: printwfc      = -1      ! Print wave functions, temporarely used only by ensemble-dft
170  LOGICAL :: force_pairing = .FALSE. ! ...   Force pairing
171  LOGICAL :: tchi2         = .FALSE. ! Compute Chi^2
172  !
173  TYPE (convergence_criteria) :: tconvthrs
174                              !  thresholds used to check GS convergence
175  !
176  ! ... Ionic vs Electronic step frequency
177  ! ... When "ion_nstep > 1" and "electron_dynamics = 'md' | 'sd' ", ions are
178  ! ... propagated every "ion_nstep" electronic step only if the electronic
179  ! ... "ekin" is lower than "ekin_conv_thr"
180  !
181  LOGICAL :: tionstep = .FALSE.
182  INTEGER :: nstepe   = 1
183                            !  parameters to control how many electronic steps
184                            !  between ions move
185
186  LOGICAL :: tsteepdesc = .FALSE.
187                            !  parameters for electronic steepest desceent
188
189  TYPE (ionic_conjugate_gradient) :: tconjgrad_ion
190                            !  conjugate gradient for ionic minimization
191
192  INTEGER :: nbeg   = 0 ! internal code for initialization ( -1, 0, 1, 2, .. )
193  INTEGER :: ndw    = 0 !
194  INTEGER :: ndr    = 0 !
195  INTEGER :: nomore = 0 !
196  INTEGER :: iprint = 0 ! print output every iprint step
197  INTEGER :: isave  = 0 ! write restart to ndr unit every isave step
198  INTEGER :: nv0rd  = 0 !
199  INTEGER :: iprsta = 0 ! output verbosity (increasing from 0 to infinity)
200  !
201  ! ... .TRUE. if only gamma point is used
202  !
203  LOGICAL :: gamma_only = .TRUE.
204  !
205  LOGICAL :: tnewnfi = .FALSE.
206  INTEGER :: newnfi  = 0
207  !
208  ! This variable is used whenever a timestep change is requested
209  !
210  REAL(DP) :: dt_old = -1.0D0
211  !
212  ! ... Wave function randomization
213  !
214  LOGICAL  :: trane = .FALSE.
215  REAL(DP) :: ampre = 0.D0
216  !
217  ! ... Ionic position randomization
218  !
219  LOGICAL  :: tranp(nsx) = .FALSE.
220  REAL(DP) :: amprp(nsx) = 0.D0
221  !
222  ! ... Read the cell from standard input
223  !
224  LOGICAL :: tbeg = .FALSE.
225  !
226  ! ... This flags control the calculation of the Dipole Moments
227  !
228  LOGICAL :: tdipole = .FALSE.
229  !
230  ! ... Flags that controls DIIS electronic minimization
231  !
232  LOGICAL :: t_diis        = .FALSE.
233  LOGICAL :: t_diis_simple = .FALSE.
234  LOGICAL :: t_diis_rot    = .FALSE.
235  !
236  ! ... Flag controlling the Nose thermostat for electrons
237  !
238  LOGICAL :: tnosee = .FALSE.
239  !
240  ! ... Flag controlling the Nose thermostat for the cell
241  !
242  LOGICAL :: tnoseh = .FALSE.
243  !
244  ! ... Flag controlling the Nose thermostat for ions
245  !
246  LOGICAL  :: tnosep = .FALSE.
247  LOGICAL  :: tcap   = .FALSE.
248  LOGICAL  :: tcp    = .FALSE.
249  REAL(DP) :: tolp   = 0.D0   !  tolerance for temperature variation
250  !
251  REAL(DP), PUBLIC :: &
252       ekin_conv_thr = 0.D0, &!  conv. threshold for fictitious e. kinetic energy
253       etot_conv_thr = 0.D0, &!  conv. threshold for DFT energy
254       forc_conv_thr = 0.D0   !  conv. threshold for atomic forces
255  INTEGER, PUBLIC :: &
256       ekin_maxiter = 100,   &!  max number of iter. for ekin convergence
257       etot_maxiter = 100,   &!  max number of iter. for etot convergence
258       forc_maxiter = 100     !  max number of iter. for atomic forces conv.
259  !
260  ! ... Several variables controlling the run ( used mainly in PW calculations )
261  !
262  ! ... logical flags controlling the execution
263  !
264  LOGICAL, PUBLIC :: &
265    lfixatom,           &! if .TRUE. some atom is kept fixed
266    lscf,               &! if .TRUE. the calc. is selfconsistent
267    lbfgs,              &! if .TRUE. the calc. is a relaxation based on new BFGS scheme
268    lmd,                &! if .TRUE. the calc. is a dynamics
269    lmetadyn,           &! if .TRUE. the calc. is a meta-dynamics
270    lpath,              &! if .TRUE. the calc. is a path optimizations
271    lneb,               &! if .TRUE. the calc. is NEB dynamics
272    lsmd,               &! if .TRUE. the calc. is string dynamics
273    lwf,                &! if .TRUE. the calc. is with wannier functions
274    lphonon,            &! if .TRUE. the calc. is phonon
275    lbands,             &! if .TRUE. the calc. is band structure
276    lconstrain,         &! if .TRUE. the calc. is constraint
277    ldamped,            &! if .TRUE. the calc. is a damped dynamics
278    lrescale_t,         &! if .TRUE. the ionic temperature is rescaled
279    langevin_rescaling, &! if .TRUE. the ionic dynamics is overdamped Langevin
280    lcoarsegrained,     &! if .TRUE. a coarse-grained phase-space is used
281    restart              ! if .TRUE. restart from results of a preceding run
282  !
283  LOGICAL, PUBLIC :: &
284    remove_rigid_rot     ! if .TRUE. the total torque acting on the atoms is
285                         ! removed
286  !
287  ! ... pw self-consistency
288  !
289  INTEGER, PUBLIC :: &
290    ngm0,             &! used in mix_rho
291    niter,            &! the maximum number of iteration
292    nmix,             &! the number of iteration kept in the history
293    imix               ! the type of mixing (0=plain,1=TF,2=local-TF)
294  REAL(DP), PUBLIC  :: &
295    mixing_beta,      &! the mixing parameter
296    tr2                ! the convergence threshold for potential
297  LOGICAL, PUBLIC :: &
298    conv_elec          ! if .TRUE. electron convergence has been reached
299  !
300  ! ... pw diagonalization
301  !
302  REAL(DP), PUBLIC  :: &
303    ethr               ! the convergence threshold for eigenvalues
304  INTEGER, PUBLIC :: &
305    david,            &! used on Davidson diagonalization
306    isolve,           &! Davidson or CG or DIIS diagonalization
307    max_cg_iter,      &! maximum number of iterations in a CG di
308    diis_buff,        &! dimension of the buffer in diis
309    diis_ndim          ! dimension of reduced basis in DIIS
310  LOGICAL, PUBLIC :: &
311    diago_full_acc     ! if true all the empty eigenvalues have the same
312                       ! accuracy of the occupied ones
313  !
314  ! ... wfc and rho extrapolation
315  !
316  REAL(DP), PUBLIC  :: &
317    alpha0,           &! the mixing parameters for the extrapolation
318    beta0              ! of the starting potential
319  INTEGER, PUBLIC :: &
320    history,          &! number of old steps available for potential updating
321    pot_order,        &! type of potential updating ( see update_pot )
322    wfc_order          ! type of wavefunctions updating ( see update_pot )
323  !
324  ! ... ionic dynamics
325  !
326  INTEGER, PUBLIC :: &
327    nstep,            &! number of ionic steps
328    istep = 0          ! current ionic step
329  LOGICAL, PUBLIC :: &
330    conv_ions          ! if .TRUE. ionic convergence has been reached
331  REAL(DP), PUBLIC  :: &
332    upscale            ! maximum reduction of convergence threshold
333  !
334  ! ... system's symmetries
335  !
336  LOGICAL, PUBLIC :: &
337    nosym,            &! if .TRUE. no symmetry is used
338    noinv = .FALSE.    ! if .TRUE. eliminates inversion symmetry
339  !
340  ! ... phonon calculation
341  !
342  INTEGER, PUBLIC :: &
343    modenum            ! for single mode phonon calculation
344  !
345  ! ... printout control
346  !
347  LOGICAL, PUBLIC :: &
348    reduce_io          ! if .TRUE. reduce the I/O to the strict minimum
349  INTEGER, PUBLIC :: &
350    iverbosity         ! type of printing ( 0 few, 1 all )
351  LOGICAL, PUBLIC :: &
352    use_para_diago = .FALSE.  ! if .TRUE. a parallel Householder algorithm
353  INTEGER, PUBLIC :: &
354    para_diago_dim = 0        ! minimum matrix dimension above which a parallel
355  INTEGER  :: ortho_max = 0    ! maximum number of iterations in routine ortho
356  REAL(DP) :: ortho_eps = 0.D0 ! threshold for convergence in routine ortho
357  LOGICAL, PUBLIC :: &
358    use_task_groups = .FALSE.  ! if TRUE task groups parallelization is used
359  INTEGER, PUBLIC :: iesr = 1
360  LOGICAL,          PUBLIC :: tvhmean = .FALSE.
361  REAL(DP),         PUBLIC :: vhrmin = 0.0d0
362  REAL(DP),         PUBLIC :: vhrmax = 1.0d0
363  CHARACTER(LEN=1), PUBLIC :: vhasse = 'Z'
364  LOGICAL,          PUBLIC :: tprojwfc = .FALSE.
365  CONTAINS
366    SUBROUTINE fix_dependencies()
367    END SUBROUTINE fix_dependencies
368    SUBROUTINE check_flags()
369    END SUBROUTINE check_flags
370END MODULE control_flags
371
372!
373! Copyright (C) 2002 FPMD group
374! This file is distributed under the terms of the
375! GNU General Public License. See the file `License'
376! in the root directory of the present distribution,
377! or http://www.gnu.org/copyleft/gpl.txt .
378!
379
380!=----------------------------------------------------------------------------=!
381   MODULE gvecw
382!=----------------------------------------------------------------------------=!
383     USE kinds, ONLY: DP
384
385     IMPLICIT NONE
386     SAVE
387
388     ! ...   G vectors less than the wave function cut-off ( ecutwfc )
389     INTEGER :: ngw  = 0  ! local number of G vectors
390     INTEGER :: ngwt = 0  ! in parallel execution global number of G vectors,
391                       ! in serial execution this is equal to ngw
392     INTEGER :: ngwl = 0  ! number of G-vector shells up to ngw
393     INTEGER :: ngwx = 0  ! maximum local number of G vectors
394     INTEGER :: ng0  = 0  ! first G-vector with nonzero modulus
395                       ! needed in the parallel case (G=0 is on one node only!)
396
397     REAL(DP) :: ecutw = 0.0d0
398     REAL(DP) :: gcutw = 0.0d0
399
400     !   values for costant cut-off computations
401
402     REAL(DP) :: ecfix = 0.0d0     ! value of the constant cut-off
403     REAL(DP) :: ecutz = 0.0d0     ! height of the penalty function (above ecfix)
404     REAL(DP) :: ecsig = 0.0d0     ! spread of the penalty function around ecfix
405     LOGICAL   :: tecfix = .FALSE.  ! .TRUE. if constant cut-off is in use
406
407     ! augmented cut-off for k-point calculation
408
409     REAL(DP) :: ekcut = 0.0d0
410     REAL(DP) :: gkcut = 0.0d0
411
412     ! array of G vectors module plus penalty function for constant cut-off
413     ! simulation.
414     !
415     ! ggp = g + ( agg / tpiba**2 ) * ( 1 + erf( ( tpiba2 * g - e0gg ) / sgg ) )
416
417     REAL(DP), ALLOCATABLE, TARGET :: ggp(:)
418
419   CONTAINS
420
421     SUBROUTINE deallocate_gvecw
422       IF( ALLOCATED( ggp ) ) DEALLOCATE( ggp )
423     END SUBROUTINE deallocate_gvecw
424
425!=----------------------------------------------------------------------------=!
426   END MODULE gvecw
427!=----------------------------------------------------------------------------=!
428
429!=----------------------------------------------------------------------------=!
430   MODULE gvecs
431!=----------------------------------------------------------------------------=!
432     USE kinds, ONLY: DP
433
434     IMPLICIT NONE
435     SAVE
436
437     ! ...   G vectors less than the smooth grid cut-off ( ? )
438     INTEGER :: ngs  = 0  ! local number of G vectors
439     INTEGER :: ngst = 0  ! in parallel execution global number of G vectors,
440                       ! in serial execution this is equal to ngw
441     INTEGER :: ngsl = 0  ! number of G-vector shells up to ngw
442     INTEGER :: ngsx = 0  ! maximum local number of G vectors
443
444     INTEGER, ALLOCATABLE :: nps(:), nms(:)
445
446     REAL(DP) :: ecuts = 0.0d0
447     REAL(DP) :: gcuts = 0.0d0
448
449     REAL(DP) :: dual = 0.0d0
450     LOGICAL   :: doublegrid = .FALSE.
451
452   CONTAINS
453
454     SUBROUTINE deallocate_gvecs()
455       IF( ALLOCATED( nps ) ) DEALLOCATE( nps )
456       IF( ALLOCATED( nms ) ) DEALLOCATE( nms )
457     END SUBROUTINE deallocate_gvecs
458
459!=----------------------------------------------------------------------------=!
460   END MODULE gvecs
461!=----------------------------------------------------------------------------=!
462
463  MODULE electrons_base
464      USE kinds, ONLY: DP
465      IMPLICIT NONE
466      SAVE
467
468      INTEGER :: nbnd       = 0    !  number electronic bands, each band contains
469                                   !  two spin states
470      INTEGER :: nbndx      = 0    !  array dimension nbndx >= nbnd
471      INTEGER :: nspin      = 0    !  nspin = number of spins (1=no spin, 2=LSDA)
472      INTEGER :: nel(2)     = 0    !  number of electrons (up, down)
473      INTEGER :: nelt       = 0    !  total number of electrons ( up + down )
474      INTEGER :: nupdwn(2)  = 0    !  number of states with spin up (1) and down (2)
475      INTEGER :: iupdwn(2)  = 0    !  first state with spin (1) and down (2)
476      INTEGER :: nudx       = 0    !  max (nupdw(1),nupdw(2))
477      INTEGER :: nbsp       = 0    !  total number of electronic states
478                                   !  (nupdwn(1)+nupdwn(2))
479      INTEGER :: nbspx      = 0    !  array dimension nbspx >= nbsp
480
481      LOGICAL :: telectrons_base_initval = .FALSE.
482      LOGICAL :: keep_occ = .FALSE.  ! if .true. when reading restart file keep
483                                     ! the occupations calculated in initval
484
485      REAL(DP), ALLOCATABLE :: f(:)   ! occupation numbers ( at gamma )
486      REAL(DP) :: qbac = 0.0d0        ! background neutralizing charge
487      INTEGER, ALLOCATABLE :: ispin(:) ! spin of each state
488!
489!------------------------------------------------------------------------------!
490  CONTAINS
491!------------------------------------------------------------------------------!
492
493
494    SUBROUTINE electrons_base_initval( zv_ , na_ , nsp_ , nelec_ , nelup_ , neldw_ , nbnd_ , &
495               nspin_ , occupations_ , f_inp, tot_charge_, multiplicity_, tot_magnetization_ )
496      REAL(DP),         INTENT(IN) :: zv_ (:), tot_charge_
497      REAL(DP),         INTENT(IN) :: nelec_ , nelup_ , neldw_
498      REAL(DP),         INTENT(IN) :: f_inp(:,:)
499      INTEGER,          INTENT(IN) :: na_ (:) , nsp_, multiplicity_, tot_magnetization_
500      INTEGER,          INTENT(IN) :: nbnd_ , nspin_
501      CHARACTER(LEN=*), INTENT(IN) :: occupations_
502    END SUBROUTINE electrons_base_initval
503
504
505    subroutine set_nelup_neldw ( nelec_, nelup_, neldw_, tot_magnetization_, &
506         multiplicity_)
507      !
508      REAL (KIND=DP), intent(IN)    :: nelec_
509      REAL (KIND=DP), intent(INOUT) :: nelup_, neldw_
510      INTEGER,        intent(IN)    :: tot_magnetization_, multiplicity_
511    end subroutine set_nelup_neldw
512
513!----------------------------------------------------------------------------
514
515
516    SUBROUTINE deallocate_elct()
517      IF( ALLOCATED( f ) ) DEALLOCATE( f )
518      IF( ALLOCATED( ispin ) ) DEALLOCATE( ispin )
519      telectrons_base_initval = .FALSE.
520      RETURN
521    END SUBROUTINE deallocate_elct
522
523
524!------------------------------------------------------------------------------!
525  END MODULE electrons_base
526!------------------------------------------------------------------------------!
527
528
529
530!------------------------------------------------------------------------------!
531  MODULE electrons_nose
532!------------------------------------------------------------------------------!
533
534      USE kinds, ONLY: DP
535!
536      IMPLICIT NONE
537      SAVE
538
539      REAL(DP) :: fnosee   = 0.0d0   !  frequency of the thermostat ( in THz )
540      REAL(DP) :: qne      = 0.0d0   !  mass of teh termostat
541      REAL(DP) :: ekincw   = 0.0d0   !  kinetic energy to be kept constant
542
543      REAL(DP) :: xnhe0   = 0.0d0
544      REAL(DP) :: xnhep   = 0.0d0
545      REAL(DP) :: xnhem   = 0.0d0
546      REAL(DP) :: vnhe    = 0.0d0
547  CONTAINS
548  subroutine electrons_nose_init( ekincw_ , fnosee_ )
549     REAL(DP), INTENT(IN) :: ekincw_, fnosee_
550  end subroutine electrons_nose_init
551
552
553  function electrons_nose_nrg( xnhe0, vnhe, qne, ekincw )
554    real(8) :: electrons_nose_nrg
555    real(8), intent(in) :: xnhe0, vnhe, qne, ekincw
556    electrons_nose_nrg = 0.0
557  end function electrons_nose_nrg
558
559  subroutine electrons_nose_shiftvar( xnhep, xnhe0, xnhem )
560    implicit none
561    real(8), intent(out) :: xnhem
562    real(8), intent(inout) :: xnhe0
563    real(8), intent(in) :: xnhep
564  end subroutine electrons_nose_shiftvar
565
566  subroutine electrons_nosevel( vnhe, xnhe0, xnhem, delt )
567    implicit none
568    real(8), intent(inout) :: vnhe
569    real(8), intent(in) :: xnhe0, xnhem, delt
570  end subroutine electrons_nosevel
571
572  subroutine electrons_noseupd( xnhep, xnhe0, xnhem, delt, qne, ekinc, ekincw, vnhe )
573    implicit none
574    real(8), intent(out) :: xnhep, vnhe
575    real(8), intent(in) :: xnhe0, xnhem, delt, qne, ekinc, ekincw
576  end subroutine electrons_noseupd
577
578
579  SUBROUTINE electrons_nose_info()
580  END SUBROUTINE electrons_nose_info
581  END MODULE electrons_nose
582
583module cvan
584  use parameters, only: nsx
585  implicit none
586  save
587  integer nvb, ish(nsx)
588  integer, allocatable:: indlm(:,:)
589contains
590  subroutine allocate_cvan( nind, ns )
591    integer, intent(in) :: nind, ns
592  end subroutine allocate_cvan
593
594  subroutine deallocate_cvan( )
595  end subroutine deallocate_cvan
596
597end module cvan
598
599  MODULE cell_base
600      USE kinds, ONLY : DP
601      IMPLICIT NONE
602      SAVE
603        REAL(DP) :: alat = 0.0d0
604        REAL(DP) :: celldm(6) = (/ 0.0d0, 0.0d0, 0.0d0, 0.0d0, 0.0d0, 0.0d0 /)
605        REAL(DP) :: a1(3) = (/ 0.0d0, 0.0d0, 0.0d0 /)
606        REAL(DP) :: a2(3) = (/ 0.0d0, 0.0d0, 0.0d0 /)
607        REAL(DP) :: a3(3) = (/ 0.0d0, 0.0d0, 0.0d0 /)
608        REAL(DP) :: b1(3) = (/ 0.0d0, 0.0d0, 0.0d0 /)
609        REAL(DP) :: b2(3) = (/ 0.0d0, 0.0d0, 0.0d0 /)
610        REAL(DP) :: b3(3) = (/ 0.0d0, 0.0d0, 0.0d0 /)
611        REAL(DP) :: ainv(3,3) = 0.0d0
612        REAl(DP) :: omega = 0.0d0  !  volume of the simulation cell
613        REAL(DP) :: tpiba  = 0.0d0   !  = 2 PI / alat
614        REAL(DP) :: tpiba2 = 0.0d0   !  = ( 2 PI / alat ) ** 2
615        REAL(DP) :: at(3,3) = RESHAPE( (/ 0.0d0 /), (/ 3, 3 /), (/ 0.0d0 /) )
616        REAL(DP) :: bg(3,3) = RESHAPE( (/ 0.0d0 /), (/ 3, 3 /), (/ 0.0d0 /) )
617        INTEGER          :: ibrav      ! index of the bravais lattice
618        CHARACTER(len=9) :: symm_type  ! 'cubic' or 'hexagonal' when ibrav=0
619        REAL(DP) :: h(3,3)    = 0.0d0 ! simulation cell at time t
620        REAL(DP) :: hold(3,3) = 0.0d0 ! simulation cell at time t-delt
621        REAL(DP) :: hnew(3,3) = 0.0d0 ! simulation cell at time t+delt
622        REAL(DP) :: velh(3,3) = 0.0d0 ! simulation cell velocity
623        REAL(DP) :: deth      = 0.0d0 ! determinant of h ( cell volume )
624        INTEGER   :: iforceh(3,3) = 1  ! if iforceh( i, j ) = 0 then h( i, j )
625        LOGICAL   :: thdiag = .FALSE.  ! True if only cell diagonal elements
626        REAL(DP) :: wmass = 0.0d0     ! cell fictitious mass
627        REAL(DP) :: press = 0.0d0     ! external pressure
628        REAL(DP) :: frich  = 0.0d0    ! firction parameter for cell damped dynamics
629        REAL(DP) :: greash = 1.0d0    ! greas parameter for damped dynamics
630        LOGICAL :: tcell_base_init = .FALSE.
631  CONTAINS
632        SUBROUTINE updatecell(box_tm1, box_t0, box_tp1)
633          integer :: box_tm1, box_t0, box_tp1
634        END SUBROUTINE updatecell
635        SUBROUTINE dgcell( gcdot, box_tm1, box_t0, delt )
636          REAL(DP), INTENT(OUT) :: GCDOT(3,3)
637          REAL(DP), INTENT(IN) :: delt
638          integer, intent(in) :: box_tm1, box_t0
639        END SUBROUTINE dgcell
640
641        SUBROUTINE cell_init_ht( box, ht )
642          integer :: box
643          REAL(DP) :: ht(3,3)
644        END SUBROUTINE cell_init_ht
645
646        SUBROUTINE cell_init_a( box, a1, a2, a3 )
647          integer :: box
648          REAL(DP) :: a1(3), a2(3), a3(3)
649        END SUBROUTINE cell_init_a
650
651        SUBROUTINE r_to_s1 (r,s,box)
652          REAL(DP), intent(out) ::  S(3)
653          REAL(DP), intent(in) :: R(3)
654          integer, intent(in) :: box
655        END SUBROUTINE r_to_s1
656
657        SUBROUTINE r_to_s3 ( r, s, na, nsp, hinv )
658          REAL(DP), intent(out) ::  S(:,:)
659          INTEGER, intent(in) ::  na(:), nsp
660          REAL(DP), intent(in) :: R(:,:)
661          REAL(DP), intent(in) :: hinv(:,:)    ! hinv = TRANSPOSE( box%m1 )
662          integer :: i, j, ia, is, isa
663          isa = 0
664          DO is = 1, nsp
665            DO ia = 1, na(is)
666              isa = isa + 1
667              DO I=1,3
668                S(I,isa) = 0.D0
669                DO J=1,3
670                  S(I,isa) = S(I,isa) + R(J,isa)*hinv(i,j)
671                END DO
672              END DO
673            END DO
674          END DO
675          RETURN
676        END SUBROUTINE r_to_s3
677
678!------------------------------------------------------------------------------!
679
680        SUBROUTINE r_to_s1b ( r, s, hinv )
681          REAL(DP), intent(out) ::  S(:)
682          REAL(DP), intent(in) :: R(:)
683          REAL(DP), intent(in) :: hinv(:,:)    ! hinv = TRANSPOSE( box%m1 )
684          integer :: i, j
685          DO I=1,3
686            S(I) = 0.D0
687            DO J=1,3
688              S(I) = S(I) + R(J)*hinv(i,j)
689            END DO
690          END DO
691          RETURN
692        END SUBROUTINE r_to_s1b
693
694
695        SUBROUTINE s_to_r1 (S,R,box)
696          REAL(DP), intent(in) ::  S(3)
697          REAL(DP), intent(out) :: R(3)
698          integer, intent(in) :: box
699        END SUBROUTINE s_to_r1
700
701        SUBROUTINE s_to_r1b (S,R,h)
702          REAL(DP), intent(in) ::  S(3)
703          REAL(DP), intent(out) :: R(3)
704          REAL(DP), intent(in) :: h(:,:)    ! h = TRANSPOSE( box%a )
705        END SUBROUTINE s_to_r1b
706
707        SUBROUTINE s_to_r3 ( S, R, na, nsp, h )
708          REAL(DP), intent(in) ::  S(:,:)
709          INTEGER, intent(in) ::  na(:), nsp
710          REAL(DP), intent(out) :: R(:,:)
711          REAL(DP), intent(in) :: h(:,:)    ! h = TRANSPOSE( box%a )
712        END SUBROUTINE s_to_r3
713
714      SUBROUTINE gethinv(box)
715        IMPLICIT NONE
716        integer, INTENT (INOUT) :: box
717      END SUBROUTINE gethinv
718
719
720      FUNCTION get_volume( hmat )
721         IMPLICIT NONE
722         REAL(DP) :: get_volume
723         REAL(DP) :: hmat( 3, 3 )
724          get_volume = 4.4
725      END FUNCTION get_volume
726
727      FUNCTION pbc(rin,box,nl) RESULT (rout)
728        IMPLICIT NONE
729        integer :: box
730        REAL (DP) :: rin(3)
731        REAL (DP) :: rout(3), s(3)
732        INTEGER, OPTIONAL :: nl(3)
733        rout = 4.4
734      END FUNCTION pbc
735
736          SUBROUTINE get_cell_param(box,cell,ang)
737          IMPLICIT NONE
738          integer, INTENT(in) :: box
739          REAL(DP), INTENT(out), DIMENSION(3) :: cell
740          REAL(DP), INTENT(out), DIMENSION(3), OPTIONAL :: ang
741          END SUBROUTINE get_cell_param
742
743      SUBROUTINE pbcs_components(x1, y1, z1, x2, y2, z2, m)
744        USE kinds
745        INTEGER, INTENT(IN)  :: M
746        REAL(DP),  INTENT(IN)  :: X1,Y1,Z1
747        REAL(DP),  INTENT(OUT) :: X2,Y2,Z2
748        REAL(DP) MIC
749      END SUBROUTINE pbcs_components
750
751      SUBROUTINE pbcs_vectors(v, w, m)
752        USE kinds
753        INTEGER, INTENT(IN)  :: m
754        REAL(DP),  INTENT(IN)  :: v(3)
755        REAL(DP),  INTENT(OUT) :: w(3)
756        REAL(DP) :: MIC
757      END SUBROUTINE pbcs_vectors
758
759  SUBROUTINE cell_base_init( ibrav_ , celldm_ , trd_ht, cell_symmetry, rd_ht, cell_units, &
760               a_ , b_ , c_ , cosab, cosac, cosbc, wc_ , total_ions_mass , press_ ,  &
761               frich_ , greash_ , cell_dofree )
762
763    IMPLICIT NONE
764    INTEGER, INTENT(IN) :: ibrav_
765    REAL(DP), INTENT(IN) :: celldm_ (6)
766    LOGICAL, INTENT(IN) :: trd_ht
767    CHARACTER(LEN=*), INTENT(IN) :: cell_symmetry
768    REAL(DP), INTENT(IN) :: rd_ht (3,3)
769    CHARACTER(LEN=*), INTENT(IN) :: cell_units
770    REAL(DP), INTENT(IN) :: a_ , b_ , c_ , cosab, cosac, cosbc
771    CHARACTER(LEN=*), INTENT(IN) :: cell_dofree
772    REAL(DP),  INTENT(IN) :: wc_ , frich_ , greash_ , total_ions_mass
773    REAL(DP),  INTENT(IN) :: press_  ! external pressure from imput ( GPa )
774  END SUBROUTINE cell_base_init
775
776
777  SUBROUTINE cell_base_reinit( ht )
778    REAL(DP), INTENT(IN) :: ht (3,3)
779  END SUBROUTINE cell_base_reinit
780
781  SUBROUTINE cell_steepest( hnew, h, delt, iforceh, fcell )
782    REAL(DP), INTENT(OUT) :: hnew(3,3)
783    REAL(DP), INTENT(IN) :: h(3,3), fcell(3,3)
784    INTEGER,      INTENT(IN) :: iforceh(3,3)
785    REAL(DP), INTENT(IN) :: delt
786  END SUBROUTINE cell_steepest
787
788  SUBROUTINE cell_verlet( hnew, h, hold, delt, iforceh, fcell, frich, tnoseh, hnos )
789    REAL(DP), INTENT(OUT) :: hnew(3,3)
790    REAL(DP), INTENT(IN) :: h(3,3), hold(3,3), hnos(3,3), fcell(3,3)
791    INTEGER,      INTENT(IN) :: iforceh(3,3)
792    REAL(DP), INTENT(IN) :: frich, delt
793    LOGICAL,      INTENT(IN) :: tnoseh
794  END SUBROUTINE cell_verlet
795
796  subroutine cell_hmove( h, hold, delt, iforceh, fcell )
797    REAL(DP), intent(out) :: h(3,3)
798    REAL(DP), intent(in) :: hold(3,3), fcell(3,3)
799    REAL(DP), intent(in) :: delt
800    integer, intent(in) :: iforceh(3,3)
801  end subroutine cell_hmove
802
803  subroutine cell_force( fcell, ainv, stress, omega, press, wmass )
804    REAL(DP), intent(out) :: fcell(3,3)
805    REAL(DP), intent(in) :: stress(3,3), ainv(3,3)
806    REAL(DP), intent(in) :: omega, press, wmass
807  end subroutine cell_force
808
809  subroutine cell_move( hnew, h, hold, delt, iforceh, fcell, frich, tnoseh, vnhh, velh, tsdc )
810    REAL(DP), intent(out) :: hnew(3,3)
811    REAL(DP), intent(in) :: h(3,3), hold(3,3), fcell(3,3)
812    REAL(DP), intent(in) :: vnhh(3,3), velh(3,3)
813    integer,      intent(in) :: iforceh(3,3)
814    REAL(DP), intent(in) :: frich, delt
815    logical,      intent(in) :: tnoseh, tsdc
816  end subroutine cell_move
817
818  subroutine cell_gamma( hgamma, ainv, h, velh )
819    REAL(DP) :: hgamma(3,3)
820    REAL(DP), intent(in) :: ainv(3,3), h(3,3), velh(3,3)
821  end subroutine cell_gamma
822
823  subroutine cell_kinene( ekinh, temphh, velh )
824    REAL(DP), intent(out) :: ekinh, temphh(3,3)
825    REAL(DP), intent(in)  :: velh(3,3)
826  end subroutine cell_kinene
827
828  function cell_alat( )
829    real(DP) :: cell_alat
830    cell_alat = 4.4
831  end function cell_alat
832   END MODULE cell_base
833
834
835  MODULE ions_base
836      USE kinds,      ONLY : DP
837      USE parameters, ONLY : ntypx
838      IMPLICIT NONE
839      SAVE
840      INTEGER :: nsp     = 0
841      INTEGER :: na(5) = 0
842      INTEGER :: nax     = 0
843      INTEGER :: nat     = 0
844      REAL(DP) :: zv(5)    = 0.0d0
845      REAL(DP) :: pmass(5) = 0.0d0
846      REAL(DP) :: amass(5) = 0.0d0
847      REAL(DP) :: rcmax(5) = 0.0d0
848      INTEGER,  ALLOCATABLE :: ityp(:)
849      REAL(DP), ALLOCATABLE :: tau(:,:)     !  initial positions read from stdin (in bohr)
850      REAL(DP), ALLOCATABLE :: vel(:,:)     !  initial velocities read from stdin (in bohr)
851      REAL(DP), ALLOCATABLE :: tau_srt(:,:) !  tau sorted by specie in bohr
852      REAL(DP), ALLOCATABLE :: vel_srt(:,:) !  vel sorted by specie in bohr
853      INTEGER,  ALLOCATABLE :: ind_srt(:)   !  index of tau sorted by specie
854      INTEGER,  ALLOCATABLE :: ind_bck(:)   !  reverse of ind_srt
855      CHARACTER(LEN=3)      :: atm( 5 )
856      CHARACTER(LEN=80)     :: tau_units
857
858
859      INTEGER, ALLOCATABLE :: if_pos(:,:)  ! if if_pos( x, i ) = 0 then  x coordinate of
860                                           ! the i-th atom will be kept fixed
861      INTEGER, ALLOCATABLE :: iforce(:,:)  ! if_pos sorted by specie
862      INTEGER :: fixatom   = -1            ! to be removed
863      INTEGER :: ndofp     = -1            ! ionic degree of freedom
864      INTEGER :: ndfrz     = 0             ! frozen degrees of freedom
865
866      REAL(DP) :: fricp   ! friction parameter for damped dynamics
867      REAL(DP) :: greasp  ! friction parameter for damped dynamics
868      REAL(DP), ALLOCATABLE :: taui(:,:)
869      REAL(DP) :: cdmi(3), cdm(3)
870      REAL(DP) :: cdms(3)
871      LOGICAL :: tions_base_init = .FALSE.
872  CONTAINS
873    SUBROUTINE packtau( taup, tau, na, nsp )
874      REAL(DP), INTENT(OUT) :: taup( :, : )
875      REAL(DP), INTENT(IN) :: tau( :, :, : )
876      INTEGER, INTENT(IN) :: na( : ), nsp
877    END SUBROUTINE packtau
878
879    SUBROUTINE unpacktau( tau, taup, na, nsp )
880      REAL(DP), INTENT(IN) :: taup( :, : )
881      REAL(DP), INTENT(OUT) :: tau( :, :, : )
882      INTEGER, INTENT(IN) :: na( : ), nsp
883    END SUBROUTINE unpacktau
884
885    SUBROUTINE sort_tau( tausrt, isrt, tau, isp, nat, nsp )
886      REAL(DP), INTENT(OUT) :: tausrt( :, : )
887      INTEGER, INTENT(OUT) :: isrt( : )
888      REAL(DP), INTENT(IN) :: tau( :, : )
889      INTEGER, INTENT(IN) :: nat, nsp, isp( : )
890      INTEGER :: ina( nsp ), na( nsp )
891    END SUBROUTINE sort_tau
892
893    SUBROUTINE unsort_tau( tau, tausrt, isrt, nat )
894      REAL(DP), INTENT(IN) :: tausrt( :, : )
895      INTEGER, INTENT(IN) :: isrt( : )
896      REAL(DP), INTENT(OUT) :: tau( :, : )
897      INTEGER, INTENT(IN) :: nat
898    END SUBROUTINE unsort_tau
899
900    SUBROUTINE ions_base_init( nsp_, nat_, na_, ityp_, tau_, vel_, amass_, &
901                               atm_, if_pos_, tau_units_, alat_, a1_, a2_, &
902                               a3_, rcmax_ )
903      INTEGER,          INTENT(IN) :: nsp_, nat_, na_(:), ityp_(:)
904      REAL(DP),         INTENT(IN) :: tau_(:,:)
905      REAL(DP),         INTENT(IN) :: vel_(:,:)
906      REAL(DP),         INTENT(IN) :: amass_(:)
907      CHARACTER(LEN=*), INTENT(IN) :: atm_(:)
908      CHARACTER(LEN=*), INTENT(IN) :: tau_units_
909      INTEGER,          INTENT(IN) :: if_pos_(:,:)
910      REAL(DP),         INTENT(IN) :: alat_, a1_(3), a2_(3), a3_(3)
911      REAL(DP),         INTENT(IN) :: rcmax_(:)
912    END SUBROUTINE ions_base_init
913
914    SUBROUTINE deallocate_ions_base()
915    END SUBROUTINE deallocate_ions_base
916
917    SUBROUTINE ions_vel3( vel, taup, taum, na, nsp, dt )
918      REAL(DP) :: vel(:,:), taup(:,:), taum(:,:)
919      INTEGER :: na(:), nsp
920      REAL(DP) :: dt
921    END SUBROUTINE ions_vel3
922
923    SUBROUTINE ions_vel2( vel, taup, taum, nat, dt )
924      REAL(DP) :: vel(:,:), taup(:,:), taum(:,:)
925      INTEGER :: nat
926      REAL(DP) :: dt
927    END SUBROUTINE ions_vel2
928
929    SUBROUTINE cofmass1( tau, pmass, na, nsp, cdm )
930      REAL(DP), INTENT(IN) :: tau(:,:,:), pmass(:)
931      REAL(DP), INTENT(OUT) :: cdm(3)
932      INTEGER, INTENT(IN) :: na(:), nsp
933    END SUBROUTINE cofmass1
934
935    SUBROUTINE cofmass2( tau, pmass, na, nsp, cdm )
936      REAL(DP), INTENT(IN) :: tau(:,:), pmass(:)
937      REAL(DP), INTENT(OUT) :: cdm(3)
938      INTEGER, INTENT(IN) :: na(:), nsp
939    END SUBROUTINE cofmass2
940
941      SUBROUTINE randpos(tau, na, nsp, tranp, amprp, hinv, ifor )
942         REAL(DP) :: hinv(3,3)
943         REAL(DP) :: tau(:,:)
944         INTEGER, INTENT(IN) :: ifor(:,:), na(:), nsp
945         LOGICAL, INTENT(IN) :: tranp(:)
946         REAL(DP), INTENT(IN) :: amprp(:)
947         REAL(DP) :: oldp(3), rand_disp(3), rdisp(3)
948
949       END SUBROUTINE randpos
950
951  SUBROUTINE ions_kinene( ekinp, vels, na, nsp, h, pmass )
952    REAL(DP), intent(out) :: ekinp     !  ionic kinetic energy
953    REAL(DP), intent(in) :: vels(:,:)  !  scaled ionic velocities
954    REAL(DP), intent(in) :: pmass(:)   !  ionic masses
955    REAL(DP), intent(in) :: h(:,:)     !  simulation cell
956    integer, intent(in) :: na(:), nsp
957    integer :: i, j, is, ia, ii, isa
958  END SUBROUTINE ions_kinene
959
960  subroutine ions_temp( tempp, temps, ekinpr, vels, na, nsp, h, pmass, ndega, nhpdim, atm2nhp, ekin2nhp )
961    REAL(DP), intent(out) :: ekinpr, tempp
962    REAL(DP), intent(out) :: temps(:)
963    REAL(DP), intent(out) :: ekin2nhp(:)
964    REAL(DP), intent(in)  :: vels(:,:)
965    REAL(DP), intent(in)  :: pmass(:)
966    REAL(DP), intent(in)  :: h(:,:)
967    integer,        intent(in)  :: na(:), nsp, ndega, nhpdim, atm2nhp(:)
968  end subroutine ions_temp
969
970  subroutine ions_thermal_stress( stress, pmass, omega, h, vels, nsp, na )
971    REAL(DP), intent(inout) :: stress(3,3)
972    REAL(DP), intent(in)  :: pmass(:), omega, h(3,3), vels(:,:)
973    integer, intent(in) :: nsp, na(:)
974    integer :: i, j, is, ia, isa
975  end subroutine ions_thermal_stress
976
977  subroutine ions_vrescal( tcap, tempw, tempp, taup, tau0, taum, na, nsp, fion, iforce, &
978                           pmass, delt )
979    logical, intent(in) :: tcap
980    REAL(DP), intent(inout) :: taup(:,:)
981    REAL(DP), intent(in) :: tau0(:,:), taum(:,:), fion(:,:)
982    REAL(DP), intent(in) :: delt, pmass(:), tempw, tempp
983    integer, intent(in) :: na(:), nsp
984    integer, intent(in) :: iforce(:,:)
985  end subroutine ions_vrescal
986  subroutine ions_shiftvar( varp, var0, varm )
987    REAL(DP), intent(in) :: varp
988    REAL(DP), intent(out) :: varm, var0
989  end subroutine ions_shiftvar
990   SUBROUTINE cdm_displacement( dis, tau )
991      REAL(DP) :: dis
992      REAL(DP) :: tau
993   END SUBROUTINE cdm_displacement
994   SUBROUTINE ions_displacement( dis, tau )
995      REAL (DP), INTENT(OUT) :: dis
996      REAL (DP), INTENT(IN)  :: tau
997   END SUBROUTINE ions_displacement
998  END MODULE ions_base
999