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view gcc/testsuite/gfortran.dg/use_only_3.inc @ 118:fd00160c1b76
ifdef TARGET_64BIT
| author | mir3636 |
|---|---|
| date | Tue, 27 Feb 2018 15:01:35 +0900 |
| parents | 04ced10e8804 |
| children |
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MODULE kinds INTEGER, PARAMETER :: DP = selected_real_kind(14,200) PRIVATE PUBLIC :: DP END MODULE kinds MODULE constants USE kinds, ONLY : DP IMPLICIT NONE SAVE REAL(DP), PARAMETER :: pi = 3.14159265358979323846_DP REAL(DP), PARAMETER :: tpi= 2.0_DP * pi REAL(DP), PARAMETER :: fpi= 4.0_DP * pi REAL(DP), PARAMETER :: sqrtpi = 1.77245385090551602729_DP REAL(DP), PARAMETER :: sqrtpm1= 1.0_DP / sqrtpi REAL(DP), PARAMETER :: sqrt2 = 1.41421356237309504880_DP REAL(DP), PARAMETER :: H_PLANCK_SI = 6.6260693D-34 ! J s REAL(DP), PARAMETER :: K_BOLTZMANN_SI = 1.3806505D-23 ! J K^-1 REAL(DP), PARAMETER :: ELECTRON_SI = 1.60217653D-19 ! C REAL(DP), PARAMETER :: ELECTRONVOLT_SI = 1.60217653D-19 ! J REAL(DP), PARAMETER :: ELECTRONMASS_SI = 9.1093826D-31 ! Kg REAL(DP), PARAMETER :: HARTREE_SI = 4.35974417D-18 ! J REAL(DP), PARAMETER :: RYDBERG_SI = HARTREE_SI/2.0_DP! J REAL(DP), PARAMETER :: BOHR_RADIUS_SI = 0.5291772108D-10 ! m REAL(DP), PARAMETER :: AMU_SI = 1.66053886D-27 ! Kg REAL(DP), PARAMETER :: K_BOLTZMANN_AU = K_BOLTZMANN_SI / HARTREE_SI REAL(DP), PARAMETER :: K_BOLTZMANN_RY = K_BOLTZMANN_SI / RYDBERG_SI REAL(DP), PARAMETER :: AUTOEV = HARTREE_SI / ELECTRONVOLT_SI REAL(DP), PARAMETER :: RYTOEV = AUTOEV / 2.0_DP REAL(DP), PARAMETER :: AMU_AU = AMU_SI / ELECTRONMASS_SI REAL(DP), PARAMETER :: AMU_RY = AMU_AU / 2.0_DP REAL(DP), PARAMETER :: AU_SEC = H_PLANCK_SI/tpi/HARTREE_SI REAL(DP), PARAMETER :: AU_PS = AU_SEC * 1.0D+12 REAL(DP), PARAMETER :: AU_GPA = HARTREE_SI / BOHR_RADIUS_SI ** 3 & / 1.0D+9 REAL(DP), PARAMETER :: RY_KBAR = 10.0_dp * AU_GPA / 2.0_dp ! REAL(DP), PARAMETER :: DEBYE_SI = 3.3356409519 * 1.0D-30 ! C*m REAL(DP), PARAMETER :: AU_DEBYE = ELECTRON_SI * BOHR_RADIUS_SI / & DEBYE_SI REAL(DP), PARAMETER :: eV_to_kelvin = ELECTRONVOLT_SI / K_BOLTZMANN_SI REAL(DP), PARAMETER :: ry_to_kelvin = RYDBERG_SI / K_BOLTZMANN_SI REAL(DP), PARAMETER :: eps4 = 1.0D-4 REAL(DP), PARAMETER :: eps6 = 1.0D-6 REAL(DP), PARAMETER :: eps8 = 1.0D-8 REAL(DP), PARAMETER :: eps14 = 1.0D-14 REAL(DP), PARAMETER :: eps16 = 1.0D-16 REAL(DP), PARAMETER :: eps32 = 1.0D-32 REAL(DP), PARAMETER :: gsmall = 1.0d-12 REAL(DP), PARAMETER :: e2 = 2.D0 ! the square of the electron charge REAL(DP), PARAMETER :: degspin = 2.D0 ! the number of spins per level REAL(DP), PARAMETER :: amconv = AMU_RY REAL(DP), PARAMETER :: uakbar = RY_KBAR REAL(DP), PARAMETER :: bohr_radius_cm = bohr_radius_si * 100.0 REAL(DP), PARAMETER :: BOHR_RADIUS_ANGS = bohr_radius_cm * 1.0D8 REAL(DP), PARAMETER :: ANGSTROM_AU = 1.0/BOHR_RADIUS_ANGS REAL(DP), PARAMETER :: DIP_DEBYE = AU_DEBYE REAL(DP), PARAMETER :: AU_TERAHERTZ = AU_PS REAL(DP), PARAMETER :: AU_TO_OHMCMM1 = 46000.0D0 ! (ohm cm)^-1 ! END MODULE constants ! ! Copyright (C) 2001-2005 Quantum-ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !--------------------------------------------------------------------------- MODULE parameters !--------------------------------------------------------------------------- ! IMPLICIT NONE SAVE ! INTEGER, PARAMETER :: & ntypx = 10, &! max number of different types of atom npsx = ntypx, &! max number of different PPs (obsolete) npk = 40000, &! max number of k-points lmaxx = 3, &! max non local angular momentum (l=0 to lmaxx) nchix = 6, &! max number of atomic wavefunctions per atom ndmx = 2000 ! max number of points in the atomic radial mesh ! INTEGER, PARAMETER :: & nbrx = 14, &! max number of beta functions lqmax= 2*lmaxx+1, &! max number of angular momenta of Q nqfx = 8 ! max number of coefficients in Q smoothing ! INTEGER, PARAMETER :: nacx = 10 ! max number of averaged ! quantities saved to the restart INTEGER, PARAMETER :: nsx = ntypx ! max number of species INTEGER, PARAMETER :: natx = 5000 ! max number of atoms INTEGER, PARAMETER :: npkx = npk ! max number of K points INTEGER, PARAMETER :: ncnsx = 101 ! max number of constraints INTEGER, PARAMETER :: nspinx = 2 ! max number of spinors ! INTEGER, PARAMETER :: nhclm = 4 ! max number NH chain length, nhclm can be ! easily increased since the restart file ! should be able to handle it, perhaps ! better to align nhclm by 4 ! INTEGER, PARAMETER :: max_nconstr = 100 ! INTEGER, PARAMETER :: maxcpu = 2**17 ! Maximum number of CPU INTEGER, PARAMETER :: maxgrp = 128 ! Maximum number of task-groups ! END MODULE parameters MODULE control_flags USE kinds USE parameters IMPLICIT NONE SAVE TYPE convergence_criteria ! LOGICAL :: active INTEGER :: nstep REAL(DP) :: ekin REAL(DP) :: derho REAL(DP) :: force ! END TYPE convergence_criteria ! TYPE ionic_conjugate_gradient ! LOGICAL :: active INTEGER :: nstepix INTEGER :: nstepex REAL(DP) :: ionthr REAL(DP) :: elethr ! END TYPE ionic_conjugate_gradient ! CHARACTER(LEN=4) :: program_name = ' ' ! used to control execution flow inside module ! LOGICAL :: tvlocw = .FALSE. ! write potential to unit 46 (only cp, seldom used) LOGICAL :: trhor = .FALSE. ! read rho from unit 47 (only cp, seldom used) LOGICAL :: trhow = .FALSE. ! CP code, write rho to restart dir ! LOGICAL :: tsde = .FALSE. ! electronic steepest descent LOGICAL :: tzeroe = .FALSE. ! set to zero the electronic velocities LOGICAL :: tfor = .FALSE. ! move the ions ( calculate forces ) LOGICAL :: tsdp = .FALSE. ! ionic steepest descent LOGICAL :: tzerop = .FALSE. ! set to zero the ionic velocities LOGICAL :: tprnfor = .FALSE. ! print forces to standard output LOGICAL :: taurdr = .FALSE. ! read ionic position from standard input LOGICAL :: tv0rd = .FALSE. ! read ionic velocities from standard input LOGICAL :: tpre = .FALSE. ! calculate stress, and (in fpmd) variable cell dynamic LOGICAL :: thdyn = .FALSE. ! variable-cell dynamics (only cp) LOGICAL :: tsdc = .FALSE. ! cell geometry steepest descent LOGICAL :: tzeroc = .FALSE. ! set to zero the cell geometry velocities LOGICAL :: tstress = .FALSE. ! print stress to standard output LOGICAL :: tortho = .FALSE. ! use iterative orthogonalization LOGICAL :: tconjgrad = .FALSE. ! use conjugate gradient electronic minimization LOGICAL :: timing = .FALSE. ! print out timing information LOGICAL :: memchk = .FALSE. ! check for memory leakage LOGICAL :: tprnsfac = .FALSE. ! print out structure factor LOGICAL :: toptical = .FALSE. ! print out optical properties LOGICAL :: tcarpar = .FALSE. ! tcarpar is set TRUE for a "pure" Car Parrinello simulation LOGICAL :: tdamp = .FALSE. ! Use damped dinamics for electrons LOGICAL :: tdampions = .FALSE. ! Use damped dinamics for electrons LOGICAL :: tatomicwfc = .FALSE. ! Use atomic wavefunctions as starting guess for ch. density LOGICAL :: tscreen = .FALSE. ! Use screened coulomb potentials for cluster calculations LOGICAL :: twfcollect = .FALSE. ! Collect wave function in the restart file at the end of run. LOGICAL :: tuspp = .FALSE. ! Ultra-soft pseudopotential are being used INTEGER :: printwfc = -1 ! Print wave functions, temporarely used only by ensemble-dft LOGICAL :: force_pairing = .FALSE. ! ... Force pairing LOGICAL :: tchi2 = .FALSE. ! Compute Chi^2 ! TYPE (convergence_criteria) :: tconvthrs ! thresholds used to check GS convergence ! ! ... Ionic vs Electronic step frequency ! ... When "ion_nstep > 1" and "electron_dynamics = 'md' | 'sd' ", ions are ! ... propagated every "ion_nstep" electronic step only if the electronic ! ... "ekin" is lower than "ekin_conv_thr" ! LOGICAL :: tionstep = .FALSE. INTEGER :: nstepe = 1 ! parameters to control how many electronic steps ! between ions move LOGICAL :: tsteepdesc = .FALSE. ! parameters for electronic steepest desceent TYPE (ionic_conjugate_gradient) :: tconjgrad_ion ! conjugate gradient for ionic minimization INTEGER :: nbeg = 0 ! internal code for initialization ( -1, 0, 1, 2, .. ) INTEGER :: ndw = 0 ! INTEGER :: ndr = 0 ! INTEGER :: nomore = 0 ! INTEGER :: iprint = 0 ! print output every iprint step INTEGER :: isave = 0 ! write restart to ndr unit every isave step INTEGER :: nv0rd = 0 ! INTEGER :: iprsta = 0 ! output verbosity (increasing from 0 to infinity) ! ! ... .TRUE. if only gamma point is used ! LOGICAL :: gamma_only = .TRUE. ! LOGICAL :: tnewnfi = .FALSE. INTEGER :: newnfi = 0 ! ! This variable is used whenever a timestep change is requested ! REAL(DP) :: dt_old = -1.0D0 ! ! ... Wave function randomization ! LOGICAL :: trane = .FALSE. REAL(DP) :: ampre = 0.D0 ! ! ... Ionic position randomization ! LOGICAL :: tranp(nsx) = .FALSE. REAL(DP) :: amprp(nsx) = 0.D0 ! ! ... Read the cell from standard input ! LOGICAL :: tbeg = .FALSE. ! ! ... This flags control the calculation of the Dipole Moments ! LOGICAL :: tdipole = .FALSE. ! ! ... Flags that controls DIIS electronic minimization ! LOGICAL :: t_diis = .FALSE. LOGICAL :: t_diis_simple = .FALSE. LOGICAL :: t_diis_rot = .FALSE. ! ! ... Flag controlling the Nose thermostat for electrons ! LOGICAL :: tnosee = .FALSE. ! ! ... Flag controlling the Nose thermostat for the cell ! LOGICAL :: tnoseh = .FALSE. ! ! ... Flag controlling the Nose thermostat for ions ! LOGICAL :: tnosep = .FALSE. LOGICAL :: tcap = .FALSE. LOGICAL :: tcp = .FALSE. REAL(DP) :: tolp = 0.D0 ! tolerance for temperature variation ! REAL(DP), PUBLIC :: & ekin_conv_thr = 0.D0, &! conv. threshold for fictitious e. kinetic energy etot_conv_thr = 0.D0, &! conv. threshold for DFT energy forc_conv_thr = 0.D0 ! conv. threshold for atomic forces INTEGER, PUBLIC :: & ekin_maxiter = 100, &! max number of iter. for ekin convergence etot_maxiter = 100, &! max number of iter. for etot convergence forc_maxiter = 100 ! max number of iter. for atomic forces conv. ! ! ... Several variables controlling the run ( used mainly in PW calculations ) ! ! ... logical flags controlling the execution ! LOGICAL, PUBLIC :: & lfixatom, &! if .TRUE. some atom is kept fixed lscf, &! if .TRUE. the calc. is selfconsistent lbfgs, &! if .TRUE. the calc. is a relaxation based on new BFGS scheme lmd, &! if .TRUE. the calc. is a dynamics lmetadyn, &! if .TRUE. the calc. is a meta-dynamics lpath, &! if .TRUE. the calc. is a path optimizations lneb, &! if .TRUE. the calc. is NEB dynamics lsmd, &! if .TRUE. the calc. is string dynamics lwf, &! if .TRUE. the calc. is with wannier functions lphonon, &! if .TRUE. the calc. is phonon lbands, &! if .TRUE. the calc. is band structure lconstrain, &! if .TRUE. the calc. is constraint ldamped, &! if .TRUE. the calc. is a damped dynamics lrescale_t, &! if .TRUE. the ionic temperature is rescaled langevin_rescaling, &! if .TRUE. the ionic dynamics is overdamped Langevin lcoarsegrained, &! if .TRUE. a coarse-grained phase-space is used restart ! if .TRUE. restart from results of a preceding run ! LOGICAL, PUBLIC :: & remove_rigid_rot ! if .TRUE. the total torque acting on the atoms is ! removed ! ! ... pw self-consistency ! INTEGER, PUBLIC :: & ngm0, &! used in mix_rho niter, &! the maximum number of iteration nmix, &! the number of iteration kept in the history imix ! the type of mixing (0=plain,1=TF,2=local-TF) REAL(DP), PUBLIC :: & mixing_beta, &! the mixing parameter tr2 ! the convergence threshold for potential LOGICAL, PUBLIC :: & conv_elec ! if .TRUE. electron convergence has been reached ! ! ... pw diagonalization ! REAL(DP), PUBLIC :: & ethr ! the convergence threshold for eigenvalues INTEGER, PUBLIC :: & david, &! used on Davidson diagonalization isolve, &! Davidson or CG or DIIS diagonalization max_cg_iter, &! maximum number of iterations in a CG di diis_buff, &! dimension of the buffer in diis diis_ndim ! dimension of reduced basis in DIIS LOGICAL, PUBLIC :: & diago_full_acc ! if true all the empty eigenvalues have the same ! accuracy of the occupied ones ! ! ... wfc and rho extrapolation ! REAL(DP), PUBLIC :: & alpha0, &! the mixing parameters for the extrapolation beta0 ! of the starting potential INTEGER, PUBLIC :: & history, &! number of old steps available for potential updating pot_order, &! type of potential updating ( see update_pot ) wfc_order ! type of wavefunctions updating ( see update_pot ) ! ! ... ionic dynamics ! INTEGER, PUBLIC :: & nstep, &! number of ionic steps istep = 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 :: & nosym, &! if .TRUE. no symmetry is used noinv = .FALSE. ! if .TRUE. eliminates inversion symmetry ! ! ... phonon calculation ! INTEGER, PUBLIC :: & modenum ! for single mode phonon calculation ! ! ... printout control ! LOGICAL, PUBLIC :: & reduce_io ! if .TRUE. reduce the I/O to the strict minimum INTEGER, PUBLIC :: & iverbosity ! type of printing ( 0 few, 1 all ) LOGICAL, PUBLIC :: & use_para_diago = .FALSE. ! if .TRUE. a parallel Householder algorithm INTEGER, PUBLIC :: & para_diago_dim = 0 ! minimum matrix dimension above which a parallel INTEGER :: ortho_max = 0 ! maximum number of iterations in routine ortho REAL(DP) :: ortho_eps = 0.D0 ! threshold for convergence in routine ortho LOGICAL, PUBLIC :: & use_task_groups = .FALSE. ! if TRUE task groups parallelization is used INTEGER, PUBLIC :: iesr = 1 LOGICAL, PUBLIC :: tvhmean = .FALSE. REAL(DP), PUBLIC :: vhrmin = 0.0d0 REAL(DP), PUBLIC :: vhrmax = 1.0d0 CHARACTER(LEN=1), PUBLIC :: vhasse = 'Z' LOGICAL, PUBLIC :: tprojwfc = .FALSE. CONTAINS SUBROUTINE fix_dependencies() END SUBROUTINE fix_dependencies SUBROUTINE check_flags() END SUBROUTINE check_flags END MODULE control_flags ! ! Copyright (C) 2002 FPMD 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 gvecw !=----------------------------------------------------------------------------=! USE kinds, ONLY: DP IMPLICIT NONE SAVE ! ... G vectors less than the wave function cut-off ( ecutwfc ) INTEGER :: ngw = 0 ! local number of G vectors INTEGER :: ngwt = 0 ! in parallel execution global number of G vectors, ! in serial execution this is equal to ngw INTEGER :: ngwl = 0 ! number of G-vector shells up to ngw INTEGER :: ngwx = 0 ! maximum local number of G vectors INTEGER :: ng0 = 0 ! first G-vector with nonzero modulus ! needed in the parallel case (G=0 is on one node only!) REAL(DP) :: ecutw = 0.0d0 REAL(DP) :: gcutw = 0.0d0 ! values for costant cut-off computations REAL(DP) :: ecfix = 0.0d0 ! value of the constant cut-off REAL(DP) :: ecutz = 0.0d0 ! height of the penalty function (above ecfix) REAL(DP) :: ecsig = 0.0d0 ! spread of the penalty function around ecfix LOGICAL :: tecfix = .FALSE. ! .TRUE. if constant cut-off is in use ! augmented cut-off for k-point calculation REAL(DP) :: ekcut = 0.0d0 REAL(DP) :: gkcut = 0.0d0 ! array of G vectors module plus penalty function for constant cut-off ! simulation. ! ! ggp = g + ( agg / tpiba**2 ) * ( 1 + erf( ( tpiba2 * g - e0gg ) / sgg ) ) REAL(DP), ALLOCATABLE, TARGET :: ggp(:) CONTAINS SUBROUTINE deallocate_gvecw IF( ALLOCATED( ggp ) ) DEALLOCATE( ggp ) END SUBROUTINE deallocate_gvecw !=----------------------------------------------------------------------------=! END MODULE gvecw !=----------------------------------------------------------------------------=! !=----------------------------------------------------------------------------=! MODULE gvecs !=----------------------------------------------------------------------------=! USE kinds, ONLY: DP IMPLICIT NONE SAVE ! ... G vectors less than the smooth grid cut-off ( ? ) INTEGER :: ngs = 0 ! local number of G vectors INTEGER :: ngst = 0 ! in parallel execution global number of G vectors, ! in serial execution this is equal to ngw INTEGER :: ngsl = 0 ! number of G-vector shells up to ngw INTEGER :: ngsx = 0 ! maximum local number of G vectors INTEGER, ALLOCATABLE :: nps(:), nms(:) REAL(DP) :: ecuts = 0.0d0 REAL(DP) :: gcuts = 0.0d0 REAL(DP) :: dual = 0.0d0 LOGICAL :: doublegrid = .FALSE. CONTAINS SUBROUTINE deallocate_gvecs() IF( ALLOCATED( nps ) ) DEALLOCATE( nps ) IF( ALLOCATED( nms ) ) DEALLOCATE( nms ) END SUBROUTINE deallocate_gvecs !=----------------------------------------------------------------------------=! END MODULE gvecs !=----------------------------------------------------------------------------=! MODULE electrons_base USE kinds, ONLY: DP IMPLICIT NONE SAVE INTEGER :: nbnd = 0 ! number electronic bands, each band contains ! two spin states INTEGER :: nbndx = 0 ! array dimension nbndx >= nbnd INTEGER :: nspin = 0 ! nspin = number of spins (1=no spin, 2=LSDA) INTEGER :: nel(2) = 0 ! number of electrons (up, down) INTEGER :: nelt = 0 ! total number of electrons ( up + down ) INTEGER :: nupdwn(2) = 0 ! number of states with spin up (1) and down (2) INTEGER :: iupdwn(2) = 0 ! first state with spin (1) and down (2) INTEGER :: nudx = 0 ! max (nupdw(1),nupdw(2)) INTEGER :: nbsp = 0 ! total number of electronic states ! (nupdwn(1)+nupdwn(2)) INTEGER :: nbspx = 0 ! array dimension nbspx >= nbsp LOGICAL :: telectrons_base_initval = .FALSE. LOGICAL :: keep_occ = .FALSE. ! if .true. when reading restart file keep ! the occupations calculated in initval REAL(DP), ALLOCATABLE :: f(:) ! occupation numbers ( at gamma ) REAL(DP) :: qbac = 0.0d0 ! background neutralizing charge INTEGER, ALLOCATABLE :: ispin(:) ! spin of each state ! !------------------------------------------------------------------------------! CONTAINS !------------------------------------------------------------------------------! SUBROUTINE electrons_base_initval( zv_ , na_ , nsp_ , nelec_ , nelup_ , neldw_ , nbnd_ , & nspin_ , occupations_ , f_inp, tot_charge_, multiplicity_, tot_magnetization_ ) REAL(DP), INTENT(IN) :: zv_ (:), tot_charge_ REAL(DP), INTENT(IN) :: nelec_ , nelup_ , neldw_ REAL(DP), INTENT(IN) :: f_inp(:,:) INTEGER, INTENT(IN) :: na_ (:) , nsp_, multiplicity_, tot_magnetization_ INTEGER, INTENT(IN) :: nbnd_ , nspin_ CHARACTER(LEN=*), INTENT(IN) :: occupations_ END SUBROUTINE electrons_base_initval subroutine set_nelup_neldw ( nelec_, nelup_, neldw_, tot_magnetization_, & multiplicity_) ! REAL (KIND=DP), intent(IN) :: nelec_ REAL (KIND=DP), intent(INOUT) :: nelup_, neldw_ INTEGER, intent(IN) :: tot_magnetization_, multiplicity_ end subroutine set_nelup_neldw !---------------------------------------------------------------------------- SUBROUTINE deallocate_elct() IF( ALLOCATED( f ) ) DEALLOCATE( f ) IF( ALLOCATED( ispin ) ) DEALLOCATE( ispin ) telectrons_base_initval = .FALSE. RETURN END SUBROUTINE deallocate_elct !------------------------------------------------------------------------------! END MODULE electrons_base !------------------------------------------------------------------------------! !------------------------------------------------------------------------------! MODULE electrons_nose !------------------------------------------------------------------------------! USE kinds, ONLY: DP ! IMPLICIT NONE SAVE REAL(DP) :: fnosee = 0.0d0 ! frequency of the thermostat ( in THz ) REAL(DP) :: qne = 0.0d0 ! mass of teh termostat REAL(DP) :: ekincw = 0.0d0 ! kinetic energy to be kept constant REAL(DP) :: xnhe0 = 0.0d0 REAL(DP) :: xnhep = 0.0d0 REAL(DP) :: xnhem = 0.0d0 REAL(DP) :: vnhe = 0.0d0 CONTAINS subroutine electrons_nose_init( ekincw_ , fnosee_ ) REAL(DP), INTENT(IN) :: ekincw_, fnosee_ end subroutine electrons_nose_init function electrons_nose_nrg( xnhe0, vnhe, qne, ekincw ) real(8) :: electrons_nose_nrg real(8), intent(in) :: xnhe0, vnhe, qne, ekincw electrons_nose_nrg = 0.0 end function electrons_nose_nrg subroutine electrons_nose_shiftvar( xnhep, xnhe0, xnhem ) implicit none real(8), intent(out) :: xnhem real(8), intent(inout) :: xnhe0 real(8), intent(in) :: xnhep end subroutine electrons_nose_shiftvar subroutine electrons_nosevel( vnhe, xnhe0, xnhem, delt ) implicit none real(8), intent(inout) :: vnhe real(8), intent(in) :: xnhe0, xnhem, delt end subroutine electrons_nosevel subroutine electrons_noseupd( xnhep, xnhe0, xnhem, delt, qne, ekinc, ekincw, vnhe ) implicit none real(8), intent(out) :: xnhep, vnhe real(8), intent(in) :: xnhe0, xnhem, delt, qne, ekinc, ekincw end subroutine electrons_noseupd SUBROUTINE electrons_nose_info() END SUBROUTINE electrons_nose_info END MODULE electrons_nose module cvan use parameters, only: nsx implicit none save integer nvb, ish(nsx) integer, allocatable:: indlm(:,:) contains subroutine allocate_cvan( nind, ns ) integer, intent(in) :: nind, ns end subroutine allocate_cvan subroutine deallocate_cvan( ) end subroutine deallocate_cvan end module cvan MODULE cell_base USE kinds, ONLY : DP IMPLICIT NONE SAVE REAL(DP) :: alat = 0.0d0 REAL(DP) :: celldm(6) = (/ 0.0d0, 0.0d0, 0.0d0, 0.0d0, 0.0d0, 0.0d0 /) REAL(DP) :: a1(3) = (/ 0.0d0, 0.0d0, 0.0d0 /) REAL(DP) :: a2(3) = (/ 0.0d0, 0.0d0, 0.0d0 /) REAL(DP) :: a3(3) = (/ 0.0d0, 0.0d0, 0.0d0 /) REAL(DP) :: b1(3) = (/ 0.0d0, 0.0d0, 0.0d0 /) REAL(DP) :: b2(3) = (/ 0.0d0, 0.0d0, 0.0d0 /) REAL(DP) :: b3(3) = (/ 0.0d0, 0.0d0, 0.0d0 /) REAL(DP) :: ainv(3,3) = 0.0d0 REAl(DP) :: omega = 0.0d0 ! volume of the simulation cell REAL(DP) :: tpiba = 0.0d0 ! = 2 PI / alat REAL(DP) :: tpiba2 = 0.0d0 ! = ( 2 PI / alat ) ** 2 REAL(DP) :: at(3,3) = RESHAPE( (/ 0.0d0 /), (/ 3, 3 /), (/ 0.0d0 /) ) REAL(DP) :: bg(3,3) = RESHAPE( (/ 0.0d0 /), (/ 3, 3 /), (/ 0.0d0 /) ) INTEGER :: ibrav ! index of the bravais lattice CHARACTER(len=9) :: symm_type ! 'cubic' or 'hexagonal' when ibrav=0 REAL(DP) :: h(3,3) = 0.0d0 ! simulation cell at time t REAL(DP) :: hold(3,3) = 0.0d0 ! simulation cell at time t-delt REAL(DP) :: hnew(3,3) = 0.0d0 ! simulation cell at time t+delt REAL(DP) :: velh(3,3) = 0.0d0 ! simulation cell velocity REAL(DP) :: deth = 0.0d0 ! determinant of h ( cell volume ) INTEGER :: iforceh(3,3) = 1 ! if iforceh( i, j ) = 0 then h( i, j ) LOGICAL :: thdiag = .FALSE. ! True if only cell diagonal elements REAL(DP) :: wmass = 0.0d0 ! cell fictitious mass REAL(DP) :: press = 0.0d0 ! external pressure REAL(DP) :: frich = 0.0d0 ! firction parameter for cell damped dynamics REAL(DP) :: greash = 1.0d0 ! greas parameter for damped dynamics LOGICAL :: tcell_base_init = .FALSE. CONTAINS SUBROUTINE updatecell(box_tm1, box_t0, box_tp1) integer :: box_tm1, box_t0, box_tp1 END SUBROUTINE updatecell SUBROUTINE dgcell( gcdot, box_tm1, box_t0, delt ) REAL(DP), INTENT(OUT) :: GCDOT(3,3) REAL(DP), INTENT(IN) :: delt integer, intent(in) :: box_tm1, box_t0 END SUBROUTINE dgcell SUBROUTINE cell_init_ht( box, ht ) integer :: box REAL(DP) :: ht(3,3) END SUBROUTINE cell_init_ht SUBROUTINE cell_init_a( box, a1, a2, a3 ) integer :: box REAL(DP) :: a1(3), a2(3), a3(3) END SUBROUTINE cell_init_a SUBROUTINE r_to_s1 (r,s,box) REAL(DP), intent(out) :: S(3) REAL(DP), intent(in) :: R(3) integer, intent(in) :: box END SUBROUTINE r_to_s1 SUBROUTINE r_to_s3 ( r, s, na, nsp, hinv ) REAL(DP), intent(out) :: S(:,:) INTEGER, intent(in) :: na(:), nsp REAL(DP), intent(in) :: R(:,:) REAL(DP), intent(in) :: hinv(:,:) ! hinv = TRANSPOSE( box%m1 ) integer :: i, j, ia, is, isa isa = 0 DO is = 1, nsp DO ia = 1, na(is) isa = isa + 1 DO I=1,3 S(I,isa) = 0.D0 DO J=1,3 S(I,isa) = S(I,isa) + R(J,isa)*hinv(i,j) END DO END DO END DO END DO RETURN END SUBROUTINE r_to_s3 !------------------------------------------------------------------------------! SUBROUTINE r_to_s1b ( r, s, hinv ) REAL(DP), intent(out) :: S(:) REAL(DP), intent(in) :: R(:) REAL(DP), intent(in) :: hinv(:,:) ! hinv = TRANSPOSE( box%m1 ) integer :: i, j DO I=1,3 S(I) = 0.D0 DO J=1,3 S(I) = S(I) + R(J)*hinv(i,j) END DO END DO RETURN END SUBROUTINE r_to_s1b SUBROUTINE s_to_r1 (S,R,box) REAL(DP), intent(in) :: S(3) REAL(DP), intent(out) :: R(3) integer, intent(in) :: box END SUBROUTINE s_to_r1 SUBROUTINE s_to_r1b (S,R,h) REAL(DP), intent(in) :: S(3) REAL(DP), intent(out) :: R(3) REAL(DP), intent(in) :: h(:,:) ! h = TRANSPOSE( box%a ) END SUBROUTINE s_to_r1b SUBROUTINE s_to_r3 ( S, R, na, nsp, h ) REAL(DP), intent(in) :: S(:,:) INTEGER, intent(in) :: na(:), nsp REAL(DP), intent(out) :: R(:,:) REAL(DP), intent(in) :: h(:,:) ! h = TRANSPOSE( box%a ) END SUBROUTINE s_to_r3 SUBROUTINE gethinv(box) IMPLICIT NONE integer, INTENT (INOUT) :: box END SUBROUTINE gethinv FUNCTION get_volume( hmat ) IMPLICIT NONE REAL(DP) :: get_volume REAL(DP) :: hmat( 3, 3 ) get_volume = 4.4 END FUNCTION get_volume FUNCTION pbc(rin,box,nl) RESULT (rout) IMPLICIT NONE integer :: box REAL (DP) :: rin(3) REAL (DP) :: rout(3), s(3) INTEGER, OPTIONAL :: nl(3) rout = 4.4 END FUNCTION pbc SUBROUTINE get_cell_param(box,cell,ang) IMPLICIT NONE integer, INTENT(in) :: box REAL(DP), INTENT(out), DIMENSION(3) :: cell REAL(DP), INTENT(out), DIMENSION(3), OPTIONAL :: ang END SUBROUTINE get_cell_param SUBROUTINE pbcs_components(x1, y1, z1, x2, y2, z2, m) USE kinds INTEGER, INTENT(IN) :: M REAL(DP), INTENT(IN) :: X1,Y1,Z1 REAL(DP), INTENT(OUT) :: X2,Y2,Z2 REAL(DP) MIC END SUBROUTINE pbcs_components SUBROUTINE pbcs_vectors(v, w, m) USE kinds INTEGER, INTENT(IN) :: m REAL(DP), INTENT(IN) :: v(3) REAL(DP), INTENT(OUT) :: w(3) REAL(DP) :: MIC END SUBROUTINE pbcs_vectors SUBROUTINE cell_base_init( ibrav_ , celldm_ , trd_ht, cell_symmetry, rd_ht, cell_units, & a_ , b_ , c_ , cosab, cosac, cosbc, wc_ , total_ions_mass , press_ , & frich_ , greash_ , cell_dofree ) IMPLICIT NONE INTEGER, INTENT(IN) :: ibrav_ REAL(DP), INTENT(IN) :: celldm_ (6) LOGICAL, INTENT(IN) :: trd_ht CHARACTER(LEN=*), INTENT(IN) :: cell_symmetry REAL(DP), INTENT(IN) :: rd_ht (3,3) CHARACTER(LEN=*), INTENT(IN) :: cell_units REAL(DP), INTENT(IN) :: a_ , b_ , c_ , cosab, cosac, cosbc CHARACTER(LEN=*), INTENT(IN) :: cell_dofree REAL(DP), INTENT(IN) :: wc_ , frich_ , greash_ , total_ions_mass REAL(DP), INTENT(IN) :: press_ ! external pressure from imput ( GPa ) END SUBROUTINE cell_base_init SUBROUTINE cell_base_reinit( ht ) REAL(DP), INTENT(IN) :: ht (3,3) END SUBROUTINE cell_base_reinit SUBROUTINE cell_steepest( hnew, h, delt, iforceh, fcell ) REAL(DP), INTENT(OUT) :: hnew(3,3) REAL(DP), INTENT(IN) :: h(3,3), fcell(3,3) INTEGER, INTENT(IN) :: iforceh(3,3) REAL(DP), INTENT(IN) :: delt END SUBROUTINE cell_steepest SUBROUTINE cell_verlet( hnew, h, hold, delt, iforceh, fcell, frich, tnoseh, hnos ) REAL(DP), INTENT(OUT) :: hnew(3,3) REAL(DP), INTENT(IN) :: h(3,3), hold(3,3), hnos(3,3), fcell(3,3) INTEGER, INTENT(IN) :: iforceh(3,3) REAL(DP), INTENT(IN) :: frich, delt LOGICAL, INTENT(IN) :: tnoseh END SUBROUTINE cell_verlet subroutine cell_hmove( h, hold, delt, iforceh, fcell ) REAL(DP), intent(out) :: h(3,3) REAL(DP), intent(in) :: hold(3,3), fcell(3,3) REAL(DP), intent(in) :: delt integer, intent(in) :: iforceh(3,3) end subroutine cell_hmove subroutine cell_force( fcell, ainv, stress, omega, press, wmass ) REAL(DP), intent(out) :: fcell(3,3) REAL(DP), intent(in) :: stress(3,3), ainv(3,3) REAL(DP), intent(in) :: omega, press, wmass end subroutine cell_force subroutine cell_move( hnew, h, hold, delt, iforceh, fcell, frich, tnoseh, vnhh, velh, tsdc ) REAL(DP), intent(out) :: hnew(3,3) REAL(DP), intent(in) :: h(3,3), hold(3,3), fcell(3,3) REAL(DP), intent(in) :: vnhh(3,3), velh(3,3) integer, intent(in) :: iforceh(3,3) REAL(DP), intent(in) :: frich, delt logical, intent(in) :: tnoseh, tsdc end subroutine cell_move subroutine cell_gamma( hgamma, ainv, h, velh ) REAL(DP) :: hgamma(3,3) REAL(DP), intent(in) :: ainv(3,3), h(3,3), velh(3,3) end subroutine cell_gamma subroutine cell_kinene( ekinh, temphh, velh ) REAL(DP), intent(out) :: ekinh, temphh(3,3) REAL(DP), intent(in) :: velh(3,3) end subroutine cell_kinene function cell_alat( ) real(DP) :: cell_alat cell_alat = 4.4 end function cell_alat END MODULE cell_base MODULE ions_base USE kinds, ONLY : DP USE parameters, ONLY : ntypx IMPLICIT NONE SAVE INTEGER :: nsp = 0 INTEGER :: na(5) = 0 INTEGER :: nax = 0 INTEGER :: nat = 0 REAL(DP) :: zv(5) = 0.0d0 REAL(DP) :: pmass(5) = 0.0d0 REAL(DP) :: amass(5) = 0.0d0 REAL(DP) :: rcmax(5) = 0.0d0 INTEGER, ALLOCATABLE :: ityp(:) REAL(DP), ALLOCATABLE :: tau(:,:) ! initial positions read from stdin (in bohr) REAL(DP), ALLOCATABLE :: vel(:,:) ! initial velocities read from stdin (in bohr) REAL(DP), ALLOCATABLE :: tau_srt(:,:) ! tau sorted by specie in bohr REAL(DP), ALLOCATABLE :: vel_srt(:,:) ! vel sorted by specie in bohr INTEGER, ALLOCATABLE :: ind_srt(:) ! index of tau sorted by specie INTEGER, ALLOCATABLE :: ind_bck(:) ! reverse of ind_srt CHARACTER(LEN=3) :: atm( 5 ) CHARACTER(LEN=80) :: tau_units INTEGER, ALLOCATABLE :: if_pos(:,:) ! if if_pos( x, i ) = 0 then x coordinate of ! the i-th atom will be kept fixed INTEGER, ALLOCATABLE :: iforce(:,:) ! if_pos sorted by specie INTEGER :: fixatom = -1 ! to be removed INTEGER :: ndofp = -1 ! ionic degree of freedom INTEGER :: ndfrz = 0 ! frozen degrees of freedom REAL(DP) :: fricp ! friction parameter for damped dynamics REAL(DP) :: greasp ! friction parameter for damped dynamics REAL(DP), ALLOCATABLE :: taui(:,:) REAL(DP) :: cdmi(3), cdm(3) REAL(DP) :: cdms(3) LOGICAL :: tions_base_init = .FALSE. CONTAINS SUBROUTINE packtau( taup, tau, na, nsp ) REAL(DP), INTENT(OUT) :: taup( :, : ) REAL(DP), INTENT(IN) :: tau( :, :, : ) INTEGER, INTENT(IN) :: na( : ), nsp END SUBROUTINE packtau SUBROUTINE unpacktau( tau, taup, na, nsp ) REAL(DP), INTENT(IN) :: taup( :, : ) REAL(DP), INTENT(OUT) :: tau( :, :, : ) INTEGER, INTENT(IN) :: na( : ), nsp END SUBROUTINE unpacktau SUBROUTINE sort_tau( tausrt, isrt, tau, isp, nat, nsp ) REAL(DP), INTENT(OUT) :: tausrt( :, : ) INTEGER, INTENT(OUT) :: isrt( : ) REAL(DP), INTENT(IN) :: tau( :, : ) INTEGER, INTENT(IN) :: nat, nsp, isp( : ) INTEGER :: ina( nsp ), na( nsp ) END SUBROUTINE sort_tau SUBROUTINE unsort_tau( tau, tausrt, isrt, nat ) REAL(DP), INTENT(IN) :: tausrt( :, : ) INTEGER, INTENT(IN) :: isrt( : ) REAL(DP), INTENT(OUT) :: tau( :, : ) INTEGER, INTENT(IN) :: nat END SUBROUTINE unsort_tau SUBROUTINE ions_base_init( nsp_, nat_, na_, ityp_, tau_, vel_, amass_, & atm_, if_pos_, tau_units_, alat_, a1_, a2_, & a3_, rcmax_ ) INTEGER, INTENT(IN) :: nsp_, nat_, na_(:), ityp_(:) REAL(DP), INTENT(IN) :: tau_(:,:) REAL(DP), INTENT(IN) :: vel_(:,:) REAL(DP), INTENT(IN) :: amass_(:) CHARACTER(LEN=*), INTENT(IN) :: atm_(:) CHARACTER(LEN=*), INTENT(IN) :: tau_units_ INTEGER, INTENT(IN) :: if_pos_(:,:) REAL(DP), INTENT(IN) :: alat_, a1_(3), a2_(3), a3_(3) REAL(DP), INTENT(IN) :: rcmax_(:) END SUBROUTINE ions_base_init SUBROUTINE deallocate_ions_base() END SUBROUTINE deallocate_ions_base SUBROUTINE ions_vel3( vel, taup, taum, na, nsp, dt ) REAL(DP) :: vel(:,:), taup(:,:), taum(:,:) INTEGER :: na(:), nsp REAL(DP) :: dt END SUBROUTINE ions_vel3 SUBROUTINE ions_vel2( vel, taup, taum, nat, dt ) REAL(DP) :: vel(:,:), taup(:,:), taum(:,:) INTEGER :: nat REAL(DP) :: dt END SUBROUTINE ions_vel2 SUBROUTINE cofmass1( tau, pmass, na, nsp, cdm ) REAL(DP), INTENT(IN) :: tau(:,:,:), pmass(:) REAL(DP), INTENT(OUT) :: cdm(3) INTEGER, INTENT(IN) :: na(:), nsp END SUBROUTINE cofmass1 SUBROUTINE cofmass2( tau, pmass, na, nsp, cdm ) REAL(DP), INTENT(IN) :: tau(:,:), pmass(:) REAL(DP), INTENT(OUT) :: cdm(3) INTEGER, INTENT(IN) :: na(:), nsp END SUBROUTINE cofmass2 SUBROUTINE randpos(tau, na, nsp, tranp, amprp, hinv, ifor ) REAL(DP) :: hinv(3,3) REAL(DP) :: tau(:,:) INTEGER, INTENT(IN) :: ifor(:,:), na(:), nsp LOGICAL, INTENT(IN) :: tranp(:) REAL(DP), INTENT(IN) :: amprp(:) REAL(DP) :: oldp(3), rand_disp(3), rdisp(3) END SUBROUTINE randpos SUBROUTINE ions_kinene( ekinp, vels, na, nsp, h, pmass ) REAL(DP), intent(out) :: ekinp ! ionic kinetic energy REAL(DP), intent(in) :: vels(:,:) ! scaled ionic velocities REAL(DP), intent(in) :: pmass(:) ! ionic masses REAL(DP), intent(in) :: h(:,:) ! simulation cell integer, intent(in) :: na(:), nsp integer :: i, j, is, ia, ii, isa END SUBROUTINE ions_kinene subroutine ions_temp( tempp, temps, ekinpr, vels, na, nsp, h, pmass, ndega, nhpdim, atm2nhp, ekin2nhp ) REAL(DP), intent(out) :: ekinpr, tempp REAL(DP), intent(out) :: temps(:) REAL(DP), intent(out) :: ekin2nhp(:) REAL(DP), intent(in) :: vels(:,:) REAL(DP), intent(in) :: pmass(:) REAL(DP), intent(in) :: h(:,:) integer, intent(in) :: na(:), nsp, ndega, nhpdim, atm2nhp(:) end subroutine ions_temp subroutine ions_thermal_stress( stress, pmass, omega, h, vels, nsp, na ) REAL(DP), intent(inout) :: stress(3,3) REAL(DP), intent(in) :: pmass(:), omega, h(3,3), vels(:,:) integer, intent(in) :: nsp, na(:) integer :: i, j, is, ia, isa end subroutine ions_thermal_stress subroutine ions_vrescal( tcap, tempw, tempp, taup, tau0, taum, na, nsp, fion, iforce, & pmass, delt ) logical, intent(in) :: tcap REAL(DP), intent(inout) :: taup(:,:) REAL(DP), intent(in) :: tau0(:,:), taum(:,:), fion(:,:) REAL(DP), intent(in) :: delt, pmass(:), tempw, tempp integer, intent(in) :: na(:), nsp integer, intent(in) :: iforce(:,:) end subroutine ions_vrescal subroutine ions_shiftvar( varp, var0, varm ) REAL(DP), intent(in) :: varp REAL(DP), intent(out) :: varm, var0 end subroutine ions_shiftvar SUBROUTINE cdm_displacement( dis, tau ) REAL(DP) :: dis REAL(DP) :: tau END SUBROUTINE cdm_displacement SUBROUTINE ions_displacement( dis, tau ) REAL (DP), INTENT(OUT) :: dis REAL (DP), INTENT(IN) :: tau END SUBROUTINE ions_displacement END MODULE ions_base