| blob | 7b860096b32d787a2712b980e7758ed0d21f5e5d |
1 MODULE kinds
2 INTEGER, PARAMETER :: DP = selected_real_kind(14,200)
3 PRIVATE
4 PUBLIC :: DP
5 END MODULE kinds
7 MODULE 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 !
62 END MODULE constants
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 !---------------------------------------------------------------------------
73 MODULE 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 !
110 END MODULE parameters
112 MODULE 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
186 LOGICAL :: tsteepdesc = .FALSE.
187 ! parameters for electronic steepest desceent
189 TYPE (ionic_conjugate_gradient) :: tconjgrad_ion
190 ! conjugate gradient for ionic minimization
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
370 END MODULE control_flags
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 !
380 !=----------------------------------------------------------------------------=!
381 MODULE gvecw
382 !=----------------------------------------------------------------------------=!
383 USE kinds, ONLY: DP
385 IMPLICIT NONE
386 SAVE
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!)
397 REAL(DP) :: ecutw = 0.0d0
398 REAL(DP) :: gcutw = 0.0d0
400 ! values for costant cut-off computations
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
407 ! augmented cut-off for k-point calculation
409 REAL(DP) :: ekcut = 0.0d0
410 REAL(DP) :: gkcut = 0.0d0
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 ) )
417 REAL(DP), ALLOCATABLE, TARGET :: ggp(:)
419 CONTAINS
421 SUBROUTINE deallocate_gvecw
422 IF( ALLOCATED( ggp ) ) DEALLOCATE( ggp )
423 END SUBROUTINE deallocate_gvecw
425 !=----------------------------------------------------------------------------=!
426 END MODULE gvecw
427 !=----------------------------------------------------------------------------=!
429 !=----------------------------------------------------------------------------=!
430 MODULE gvecs
431 !=----------------------------------------------------------------------------=!
432 USE kinds, ONLY: DP
434 IMPLICIT NONE
435 SAVE
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
444 INTEGER, ALLOCATABLE :: nps(:), nms(:)
446 REAL(DP) :: ecuts = 0.0d0
447 REAL(DP) :: gcuts = 0.0d0
449 REAL(DP) :: dual = 0.0d0
450 LOGICAL :: doublegrid = .FALSE.
452 CONTAINS
454 SUBROUTINE deallocate_gvecs()
455 IF( ALLOCATED( nps ) ) DEALLOCATE( nps )
456 IF( ALLOCATED( nms ) ) DEALLOCATE( nms )
457 END SUBROUTINE deallocate_gvecs
459 !=----------------------------------------------------------------------------=!
460 END MODULE gvecs
461 !=----------------------------------------------------------------------------=!
463 MODULE electrons_base
464 USE kinds, ONLY: DP
465 IMPLICIT NONE
466 SAVE
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
481 LOGICAL :: telectrons_base_initval = .FALSE.
482 LOGICAL :: keep_occ = .FALSE. ! if .true. when reading restart file keep
483 ! the occupations calculated in initval
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 !------------------------------------------------------------------------------!
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
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
513 !----------------------------------------------------------------------------
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
524 !------------------------------------------------------------------------------!
525 END MODULE electrons_base
526 !------------------------------------------------------------------------------!
530 !------------------------------------------------------------------------------!
531 MODULE electrons_nose
532 !------------------------------------------------------------------------------!
534 USE kinds, ONLY: DP
535 !
536 IMPLICIT NONE
537 SAVE
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
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
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
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
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
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
579 SUBROUTINE electrons_nose_info()
580 END SUBROUTINE electrons_nose_info
581 END MODULE electrons_nose
583 module cvan
584 use parameters, only: nsx
585 implicit none
586 save
587 integer nvb, ish(nsx)
588 integer, allocatable:: indlm(:,:)
589 contains
590 subroutine allocate_cvan( nind, ns )
591 integer, intent(in) :: nind, ns
592 end subroutine allocate_cvan
594 subroutine deallocate_cvan( )
595 end subroutine deallocate_cvan
597 end module cvan
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
641 SUBROUTINE cell_init_ht( box, ht )
642 integer :: box
643 REAL(DP) :: ht(3,3)
644 END SUBROUTINE cell_init_ht
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
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
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
678 !------------------------------------------------------------------------------!
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
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
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
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
714 SUBROUTINE gethinv(box)
715 IMPLICIT NONE
716 integer, INTENT (INOUT) :: box
717 END SUBROUTINE gethinv
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
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
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
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
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
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 )
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
777 SUBROUTINE cell_base_reinit( ht )
778 REAL(DP), INTENT(IN) :: ht (3,3)
779 END SUBROUTINE cell_base_reinit
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
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
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
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
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
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
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
828 function cell_alat( )
829 real(DP) :: cell_alat
830 cell_alat = 4.4
831 end function cell_alat
832 END MODULE cell_base
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
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
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
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
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
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
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
914 SUBROUTINE deallocate_ions_base()
915 END SUBROUTINE deallocate_ions_base
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
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
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
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
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)
949 END SUBROUTINE randpos
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
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
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
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