parameters.F90

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! This file is part of the 'atomes' software.
!
! 'atomes' is free software: you can redistribute it and/or modify it under the terms
! of the GNU Affero General Public License as published by the Free Software Foundation,
! either version 3 of the License, or (at your option) any later version.
!
! 'atomes' is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY;
! without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.
! See the GNU General Public License for more details.
!
! You should have received a copy of the GNU Affero General Public License along with 'atomes'.
! If not, see <https://www.gnu.org/licenses/>
!
! Copyright (C) 2022-2026 by CNRS and University of Strasbourg
!
!>
!! @file parameters.F90
!! @short Global variable declarations
!! @author Sébastien Le Roux <sebastien.leroux@ipcms.unistra.fr>
 
!################################################################
!   This is the atomes code main include file which contains:
!           -  Variables
!           -  Structures
!       used all along the code and classified as follow:
!
!           - LOGICAL type variables
!           - LOGICAL (:) type variables
!           - LOGICAL (:,:) type variables
!
!           - INTEGER type variables
!           - INTEGER(:)  type variables
!           - INTEGER(:,:) type variables
!           - INTEGER(:,:,:) type variables
!           - INTEGER(:,:,:,:) type variables
!           - INTEGER(:,:,:,:,:) type variables
!
!           - CHARACTER type variables
!           - CHARACTER(:) type variables
!           - CHARACTER(:,:) type variables
!           - CHARACTER(:,:,:) type variables
!
!           - DOUBLE PRECISION type variables
!
!           - DOUBLE PRECISION type variables
!           - DOUBLE PRECISION(:) type variables
!           - DOUBLE PRECISION(:,:) type variables
!           - DOUBLE PRECISION(:,:,:) type variables
!           - DOUBLE PRECISION(:,:,:,:) type variables
!
!           - STRUCTURES definitions
!
!           - MPI // Only variables
!
!    furthermore inside this first selection variables
!    have been sorted by routines when necessary/possible
!################################################################
 
MODULE parameters
 
use, INTRINSIC :: iso_c_binding
 
IMPLICIT NONE
 
!#################################### LOGICAL VARIABLES ####################################!
 
LOGICAL :: pbc=.false.           ! 1/0 Enable or disable periodic boundary conditions
LOGICAL :: frac=.false.          ! 1/0 Lattice relatives or DOUBLE PRECISIONs positions for atoms
LOGICAL :: nohp=.false.          ! 1/0 Enable/disable homopolar bonds in connectivty
LOGICAL :: abab=.false.          ! 1/0 Enable or disable only ABAB rings if more than 3 chemical species
LOGICAL :: aaaa=.false.          ! 1/0 Enable or disable only AAAA chains
LOGICAL :: acac=.false.          ! 1/0 Enable or disable only ABAB chains
LOGICAL :: isolated=.false.      ! 1/0 1-2-2-1 chains or N-2-2-N N=1,3 ... chains
LOGICAL :: tomo=.false.          ! 1/0 Homopolar or no homopolar bonds in the rings
LOGICAL :: calc_rings=.false.    ! 1/0 Compute ring statistics
LOGICAL :: calc_r0=.false.       ! 1/0 Find all existing rings in the box
LOGICAL :: calc_r1=.false.       ! 1/0 Shortest Path analysis
LOGICAL :: calc_r2=.false.       ! 1/0 King's analysis
LOGICAL :: calc_r3=.false.       ! 1/0 SP + Homo
LOGICAL :: calc_r4=.false.       ! 1/0 King's + Homo
LOGICAL :: calc_prings=.false.   ! 1/0 Compute primitive ring statistics
LOGICAL :: calc_strings=.false.  ! 1/0 Compute strongs ring statistics
LOGICAL :: ring_p1=.false.       ! 1/0 Compute first part of detailed ring properties
LOGICAL :: ring_p2=.false.       ! 1/0 Compute second part of detailed ring properties
LOGICAL :: ring_p3=.false.       ! 1/0 Compute third part of detailed ring properties
LOGICAL :: ring_p4=.false.       ! 1/0 Compute fourth part of detailed ring properties
LOGICAL :: ring_p5=.false.       ! 1/0 Compute fifth part of detailed ring properties
LOGICAL :: overall_cubic=.false. ! 1/0 Cubic a=b=c, 90.0, 90.0, 90.0
#ifdef OPENMP
LOGICAL :: all_atoms=.false.     ! 1/0 Force OpenMP on ATOMS
#endif
 
! *rings*.f90 !
 
LOGICAL :: factatring=.false.    ! 1/0 Calculate atomic ring factor using the RN variable (thesis S. LE ROUX)
LOGICAL :: factatpna=.false.     ! 1/0 Calculate atomic ring factor using the PN  variable (thesis S. LE ROUX)
LOGICAL :: factatrmax=.false.    ! 1/0 Calculate atomic ring factor using the Pmax var (thesis S. LE ROUX)
LOGICAL :: factatrmin=.false.    ! 1/0 Calculate atomic ring factor using the Pmin var (thesis S. LE ROUX)
LOGICAL :: runsearch             ! 1/0 Run ring statistics in the case of 3 or more species
LOGICAL :: addspec               ! 1/0 Add to chain in the ring case of 3 or more species
LOGICAL :: doampat=.false.       ! 1/0 if CALC_R1,R2,R3 or R4 to known if there are paths > TAILLD
LOGICAL :: saut, ssaut
LOGICAL :: found
LOGICAL :: pathout
LOGICAL :: firr, pirr
LOGICAL :: homo
LOGICAL :: dosearch
LOGICAL :: tbr=.false.
LOGICAL :: alc=.false.
LOGICAL :: no_homo=.false.
LOGICAL :: allrings=.false.
 
!##########################################################################################!
 
 
!###################################### INTEGER VARIABLES #####################################!
 
!***************************************** Misc *******************************************!
 
INTEGER :: h=0, i=0, j=0, k=0, l=0, m=0, n=0, o=0, p=0, r=0, t=0, u=0, v=0
INTEGER :: noa, nob, noc, nod, noe
INTEGER :: counter, rate_count, max_count
INTEGER :: nsub, ntsub, tsub, err
INTEGER :: nl, nc, nsi, nsj
INTEGER :: number_of_i
INTEGER :: dtv
INTEGER :: nbonds, anbonds
INTEGER :: ndx, nbx, idr
INTEGER :: gr_index
INTEGER :: sum_index
INTEGER :: ang_i
INTEGER :: finish, indexmsf
INTEGER :: id1, id2, id, gtbsize
INTEGER :: spirr
INTEGER :: l_tot, la_tot
INTEGER :: numa, sc
INTEGER :: path, nnp, nna
INTEGER :: loa, lob, loc
INTEGER :: maxat, minat
INTEGER :: maxst, minst
INTEGER :: grnum, sqnum, sknum, gqnum, bdnum, annum, rinum, chnum, shnum, msnum
INTEGER :: ab, abc
 
!*************************************** Defined ******************************************!
 
INTEGER :: na, number_of_a              ! Number of atom in the box
INTEGER :: nsp, nsp_by_step             ! Number of species
INTEGER :: ns, nos, nstp                ! Number of DM steps = Number of configurations
INTEGER :: nsbg                         ! Number of step between each geomerty
INTEGER :: taillr, tailld           ! Depth for rings hunt
INTEGER :: taille, taillh, taillt       ! Depth for rings hunt
INTEGER :: taillc                       ! Depth for chains hunt
INTEGER :: tlt, ntlt
INTEGER :: number_of_qmod               ! Number of Qvect modulus
INTEGER :: number_of_qvect              ! Number of Qvectors
INTEGER :: ltlt                         ! Ring's hunt species
INTEGER :: ncells                       ! Number of lattice 1 or MD steps if NPT calculation
 
INTEGER :: idgr=0
INTEGER :: idsq=1
INTEGER :: idsk=2
INTEGER :: idgrfft=3
INTEGER :: idbd=4
INTEGER :: idan=5
INTEGER :: idri=6
INTEGER :: idch=7
INTEGER :: idsp=8
INTEGER :: idmsd=9
INTEGER :: idskt=10
 
INTEGER :: maxn=20                      ! The maximun number of neighbors an atom can have
 
! *rings*.f90 !
 
INTEGER :: molats
INTEGER :: molstep
INTEGER :: molcounter
INTEGER :: tmbs
 
!##########################################################################################!
 
 
!#################################### INTEGER(:) VARIABLES #####################################!
 
!************************************* defined ********************************************!
 
INTEGER, DIMENSION(:), ALLOCATABLE :: lot
INTEGER, DIMENSION(:), ALLOCATABLE :: nbspbs               ! Number of atom of species=index_1
 
! prepdata.F90 !
 
INTEGER, DIMENSION(:), ALLOCATABLE :: atomid
 
! dmtx.f90 !
 
INTEGER, DIMENSION(3) :: isize
 
! sk.f90 !
 
INTEGER, DIMENSION(:), ALLOCATABLE :: degeneracy
 
! molecuels.f90 !
 
INTEGER, DIMENSION(:), ALLOCATABLE :: mibs
 
! bonds.F90 !
 
INTEGER, DIMENSION(:), ALLOCATABLE :: tot_gsa
INTEGER, DIMENSION(:), ALLOCATABLE :: ntetra
INTEGER, DIMENSION(:), ALLOCATABLE :: lp_geom
INTEGER, DIMENSION(:), ALLOCATABLE :: togl, tigl
INTEGER, DIMENSION(:), ALLOCATABLE :: lgsa, ngsa
 
! *rings*.f90 !
 
INTEGER, DIMENSION(:), ALLOCATABLE :: rpat, cpat
INTEGER, DIMENSION(:), ALLOCATABLE :: mol_atoms
 
! alloc*rings.F90 - rings.F90 !
 
INTEGER, DIMENSION(:), ALLOCATABLE :: res_list
INTEGER, DIMENSION(:), ALLOCATABLE :: apna, spna
INTEGER, DIMENSION(:), ALLOCATABLE :: valid
 
! primrings.F90 !
 
INTEGER, DIMENSION(:), ALLOCATABLE :: queue, ringstat
INTEGER, DIMENSION(:), ALLOCATABLE :: npring, matdist
 
!#################################### INTEGER (:,:) VARIABLES ###################################!
 
! bonds.F90 !
 
INTEGER, DIMENSION(:,:), ALLOCATABLE :: lt_geom
INTEGER, DIMENSION(:,:), ALLOCATABLE :: geom_la
INTEGER, DIMENSION(:,:), ALLOCATABLE :: tot_geomsa
INTEGER, DIMENSION(:,:), ALLOCATABLE :: tetra
 
! molecules.f90 !
 
INTEGER, DIMENSION(:,:), ALLOCATABLE :: tiida
INTEGER, DIMENSION(:,:), ALLOCATABLE :: tisp
 
! dmtx.f90 !
 
INTEGER, DIMENSION(:,:), ALLOCATABLE :: contj
 
! escs.F90 !
 
INTEGER, DIMENSION(:,:), ALLOCATABLE :: cort
INTEGER, DIMENSION(:,:), ALLOCATABLE :: edget
INTEGER, DIMENSION(:,:), ALLOCATABLE :: deft
INTEGER, DIMENSION(:,:), ALLOCATABLE :: corta
INTEGER, DIMENSION(:,:), ALLOCATABLE :: edgeta
INTEGER, DIMENSION(:,:), ALLOCATABLE :: defta
INTEGER, DIMENSION(:,:), ALLOCATABLE :: tda
 
! alloc*rings.F90 - rings.F90 !
 
INTEGER, DIMENSION(:,:), ALLOCATABLE, TARGET :: indr
INTEGER, DIMENSION(:,:), ALLOCATABLE, TARGET :: nring
INTEGER, DIMENSION(:,:), ALLOCATABLE :: vpat
INTEGER, DIMENSION(:,:), ALLOCATABLE :: indrat, nirrat, nirr
INTEGER, DIMENSION(:,:), ALLOCATABLE :: atrmsx, atrmsn
INTEGER, DIMENSION(:,:), ALLOCATABLE :: ampat, atrmax, atrmin
INTEGER, DIMENSION(:,:), ALLOCATABLE :: maxpna, minpna
 
! primrings.F90 !
 
INTEGER, DIMENSION(:,:), ALLOCATABLE :: pring
INTEGER, DIMENSION(:,:), ALLOCATABLE :: querng, vref
INTEGER, DIMENSION(:,:), ALLOCATABLE :: pringord
 
!##########################################################################################!
 
 
!#################################### INTEGER VARIABLES #################################!
 
! bonds.F90 !
 
INTEGER, DIMENSION(:,:,:), ALLOCATABLE :: la_count
 
! escs.F90 !
 
INTEGER, DIMENSION(:,:,:), ALLOCATABLE :: corner
INTEGER, DIMENSION(:,:,:), ALLOCATABLE :: edge
INTEGER, DIMENSION(:,:,:), ALLOCATABLE :: def
INTEGER, DIMENSION(:,:,:), ALLOCATABLE :: cornera
INTEGER, DIMENSION(:,:,:), ALLOCATABLE :: edgea
INTEGER, DIMENSION(:,:,:), ALLOCATABLE :: defa
INTEGER, DIMENSION(:,:,:), ALLOCATABLE :: tdsa
 
! dmtx.f90 !
 
INTEGER, DIMENSION(:,:,:), ALLOCATABLE :: voisj
 
! bonds.f90 !
 
INTEGER, DIMENSION(:,:,:), ALLOCATABLE :: statbd
 
! allocrings.F90 - rings.F90 !
 
INTEGER, DIMENSION(:,:,:), ALLOCATABLE :: indring, indsring, lirr
INTEGER, DIMENSION(:,:,:), ALLOCATABLE :: atring, atpna, matpna
INTEGER, DIMENSION(:,:,:), ALLOCATABLE :: stpna
INTEGER, DIMENSION(:,:,:), ALLOCATABLE :: pna, sna
INTEGER, DIMENSION(:,:,:), ALLOCATABLE, TARGET :: ringsaved
 
! primrings.F90 !
 
INTEGER, DIMENSION(:,:,:), ALLOCATABLE, TARGET :: sringsaved
 
!##########################################################################################!
 
 
!################################## INTEGER(:,:,:,:) VARIABLES #################################!
 
! angles.f90 !
 
! allocrings.F90 - rings.F90 !
 
INTEGER, DIMENSION(:,:,:,:), ALLOCATABLE, TARGET :: ringord
 
! allocprims.f90 - primrings.F90 !
 
INTEGER, DIMENSION(:,:,:,:), ALLOCATABLE, TARGET :: sringord
 
!##########################################################################################!
 
 
!###################################### CHARACTER VARIABLES ####################################!
 
! Misc !
 
CHARACTER (LEN=15) :: sdate, stime, szone                ! Starting date and time
CHARACTER (LEN=15) :: edate, etime, ezone                ! Ending date and time
CHARACTER (LEN=9) :: progname="ATOMES"
 
! misc !
 
CHARACTER (LEN=2) :: choose
CHARACTER (LEN=2) :: a1, a2
CHARACTER (LEN=2) :: atot
CHARACTER (LEN=20) :: nom_tmp
CHARACTER (LEN=15) :: ntmp, ntmp2, ntmp3, nstep, nomx, nomy
CHARACTER (LEN=15) :: nom, nom1, nom2, nom3, nom4
CHARACTER (LEN=40) :: nomsys, noms
CHARACTER (LEN=16) :: spind
CHARACTER (LEN=20) :: alc_tab
 
!##########################################################################################!
 
 
!##################################### CHARACTER (:) VARIABLES ###################################!
 
! Misc !
 
CHARACTER (LEN=2), DIMENSION(:), ALLOCATABLE :: tl, ftab          ! Label of species=index_1
CHARACTER (LEN=2), DIMENSION(:), ALLOCATABLE :: tab_of_type       ! List of atom by name(species)=indx_1, by DM step=indx_2
CHARACTER (LEN=2), DIMENSION(:), ALLOCATABLE :: label             ! Label of species=index in input
 
! prepdata.F90 !
 
CHARACTER (LEN=15), DIMENSION(:), ALLOCATABLE :: elemid
 
 
!##########################################################################################!
 
!#################################### CHARACTER (:,:) VARIABLES ##################################!
 
CHARACTER (LEN=12), DIMENSION(:,:), ALLOCATABLE :: liste_geoms
 
!##########################################################################################!
 
!################################### CHARACTER (:,:,:) VARIABLES #################################!
 
! CHARACTER (LEN=12), DIMENSION(:,:,:), ALLOCATABLE :: LGEO
CHARACTER (LEN=12), DIMENSION(:,:,:), ALLOCATABLE :: lgeo
 
!##########################################################################################!
 
 
 
!###################################### DOUBLE PRECISION VARIABLES ####################################!
 
DOUBLE PRECISION :: ltemp
 
!##########################################################################################!
 
 
 
!###################################### DOUBLE PRECISION VARIABLES ##################################!
 
! Misc !
 
DOUBLE PRECISION :: w=0.0d0, x=0.0d0, y=0.0d0, z=0.0d0
DOUBLE PRECISION, PARAMETER :: pi=acos(-1.0)
DOUBLE PRECISION, PARAMETER :: avogadro=6.02214179d0
DOUBLE PRECISION, PARAMETER :: angtobohr=0.52917721
DOUBLE PRECISION :: p1, p2, p3
DOUBLE PRECISION :: time_tot, tstat
DOUBLE PRECISION :: mbox
DOUBLE PRECISION :: boxs2
DOUBLE PRECISION :: base
DOUBLE PRECISION :: teta
DOUBLE PRECISION :: dc
DOUBLE PRECISION :: delta_ang
DOUBLE PRECISION :: meanvol
DOUBLE PRECISION :: total_density, real_density
DOUBLE PRECISION :: freevol, ecfreev
DOUBLE PRECISION :: dij, dil, vij
DOUBLE PRECISION :: gr_cutoff
DOUBLE PRECISION :: cutf
!DOUBLE PRECISION :: A2A, B2B, C2C, AAA, BBB, CCC
 
! sq.f90 !
 
DOUBLE PRECISION :: phi, sinus_phi
 
! sk.f90 !
 
DOUBLE PRECISION :: norm_tot, delta_q
DOUBLE PRECISION :: rmax, sinus_fact_rmax, fact_rmax
DOUBLE PRECISION :: sigma_liss
DOUBLE PRECISION :: qvmod, qvmax, qvmin
 
!##########################################################################################!
 
 
!#################################### DOUBLE PRECISION (:) VARIABLES ##################################!
 
! Misc !
 
DOUBLE PRECISION, DIMENSION(3) :: rij, ril, rim, dab, var                       ! Position vector
DOUBLE PRECISION, DIMENSION(3) :: r2ij, r2cor, rcm, rcm2
DOUBLE PRECISION, DIMENSION(:), ALLOCATABLE :: s_length
DOUBLE PRECISION, DIMENSION(:), ALLOCATABLE :: mass, m_ss
DOUBLE PRECISION, DIMENSION(:), ALLOCATABLE :: rvdw, r_dw
DOUBLE PRECISION, DIMENSION(:), ALLOCATABLE :: dcte                             ! Diffusion Cte
DOUBLE PRECISION, DIMENSION(:), ALLOCATABLE :: dist_ij, dist_ji
DOUBLE PRECISION, DIMENSION(:), ALLOCATABLE :: cmoy, xi
DOUBLE PRECISION, DIMENSION(:), ALLOCATABLE :: mtabl
 
! dmtx.f90 !
 
DOUBLE PRECISION, DIMENSION(3) :: cutfv
DOUBLE PRECISION, DIMENSION(3) :: pmin, pmax
 
! bonds.F90 !
 
DOUBLE PRECISION, DIMENSION(:), ALLOCATABLE :: mac
DOUBLE PRECISION, DIMENSION(:), ALLOCATABLE :: sa_count
 
! escs.f90 !
 
DOUBLE PRECISION, DIMENSION(:), ALLOCATABLE :: eabl, cabl, dabl
DOUBLE PRECISION, DIMENSION(:), ALLOCATABLE :: etabl, ctabl, dtabl
DOUBLE PRECISION, DIMENSION(:), ALLOCATABLE :: ectabl, tdtabl
 
! gr.f90 !
 
DOUBLE PRECISION, DIMENSION(:), ALLOCATABLE :: r_point
DOUBLE PRECISION, DIMENSION(:), ALLOCATABLE :: grtab
DOUBLE PRECISION, DIMENSION(:), ALLOCATABLE :: grtot, ggrtot    ! Total RDF
DOUBLE PRECISION, DIMENSION(:), ALLOCATABLE :: drn, trn         ! Total RDF
DOUBLE PRECISION, DIMENSION(:), ALLOCATABLE :: xgrtot, xggrtot  ! Total RDF
DOUBLE PRECISION, DIMENSION(:), ALLOCATABLE :: drx, trx         ! Total RDF
DOUBLE PRECISION, DIMENSION(:), ALLOCATABLE :: shell_vol        ! Shell volume as a function of d=(index-0.5)DELTA
 
! sq.f90 !
 
DOUBLE PRECISION, DIMENSION(2) :: gd, gn, go, c_box
DOUBLE PRECISION, DIMENSION(:), ALLOCATABLE :: nscattl          ! Neutron Scattering Length of species=index
DOUBLE PRECISION, DIMENSION(:), ALLOCATABLE :: xscattl          ! X-ray Scattering Length of species=index
DOUBLE PRECISION, DIMENSION(:), ALLOCATABLE :: s, xs            ! Total structure factor \\ Go=f(G(r))
DOUBLE PRECISION, DIMENSION(:), ALLOCATABLE :: gr_t
DOUBLE PRECISION, DIMENSION(:), ALLOCATABLE :: q_point, k_point
 
! sk.f90 - utils.f90 !
 
DOUBLE PRECISION, DIMENSION(:), ALLOCATABLE :: fnbspbs
DOUBLE PRECISION, DIMENSION(:), ALLOCATABLE :: modq
DOUBLE PRECISION, DIMENSION(:), ALLOCATABLE :: qvectx, qvecty, qvectz
DOUBLE PRECISION, DIMENSION(:), ALLOCATABLE :: cij, sik
 
! grfft.f90 !
 
DOUBLE PRECISION, DIMENSION(:), ALLOCATABLE :: gfft, dfft, r_pfft, tdfft
 
! resrings.f90 !
 
DOUBLE PRECISION, DIMENSION(:), ALLOCATABLE :: moypur, moyred
DOUBLE PRECISION, DIMENSION(:), ALLOCATABLE :: moypat, moyrat
DOUBLE PRECISION, DIMENSION(:), ALLOCATABLE :: ectype, ectyp, ectypat, ectat
DOUBLE PRECISION, DIMENSION(:), ALLOCATABLE :: irred, red
DOUBLE PRECISION, DIMENSION(:), ALLOCATABLE :: redat, irrat
DOUBLE PRECISION, DIMENSION(:), ALLOCATABLE :: totpstep
DOUBLE PRECISION, DIMENSION(:), ALLOCATABLE :: rnamax, rnamin
DOUBLE PRECISION, DIMENSION(:), ALLOCATABLE :: evmax, evmin
 
!##########################################################################################!
 
 
!################################## DOUBLE PRECISION (:,:) VARIABLES ##################################!
 
! Misc !
 
DOUBLE PRECISION, DIMENSION(:,:), ALLOCATABLE :: epna
DOUBLE PRECISION, DIMENSION(:,:), ALLOCATABLE :: poa, pob                      ! Atm=indx_1, coord=indx_2(1=x, 2=y, 3=z)
 
! bonds.F90 !
 
DOUBLE PRECISION, DIMENSION(:,:), ALLOCATABLE :: ma_count
DOUBLE PRECISION, DIMENSION(:,:), ALLOCATABLE :: num_gsa
DOUBLE PRECISION, DIMENSION(:,:), ALLOCATABLE :: gr_cut, gr_tmp
 
! fzbt.f90 !
 
DOUBLE PRECISION, DIMENSION(:,:), ALLOCATABLE :: btij                         ! Bathia-Thornton Partial g(r)/s(q)
 
! escs.F90 !
 
DOUBLE PRECISION, DIMENSION(:,:), ALLOCATABLE :: etype
DOUBLE PRECISION, DIMENSION(:,:), ALLOCATABLE :: ctype
DOUBLE PRECISION, DIMENSION(:,:), ALLOCATABLE :: detype
DOUBLE PRECISION, DIMENSION(:,:), ALLOCATABLE :: etypea
DOUBLE PRECISION, DIMENSION(:,:), ALLOCATABLE :: ctypea
DOUBLE PRECISION, DIMENSION(:,:), ALLOCATABLE :: detypea
DOUBLE PRECISION, DIMENSION(:,:), ALLOCATABLE :: etda
 
! sk.f90 !
 
DOUBLE PRECISION, DIMENSION(:,:), ALLOCATABLE :: qvect
 
! msd.f90 !
 
DOUBLE PRECISION, DIMENSION(:,:), ALLOCATABLE :: drift, cor
DOUBLE PRECISION, DIMENSION(:,:), ALLOCATABLE :: d2i, d2inac
 
!##########################################################################################!
 
 
!################################# DOUBLE PRECISION (:,:,:) VARIABLES #################################!
 
! Misc !
 
DOUBLE PRECISION, DIMENSION(:,:,:), ALLOCATABLE :: fullpos
DOUBLE PRECISION, DIMENSION(:,:,:), ALLOCATABLE :: fullvel
DOUBLE PRECISION, DIMENSION(:,:,:), ALLOCATABLE :: nfullpos, nfpos
DOUBLE PRECISION, DIMENSION(:,:,:), ALLOCATABLE :: ecart_type
 
! gr.f90 !
 
DOUBLE PRECISION, DIMENSION(:,:,:), ALLOCATABLE :: gr_ij        ! Average of the RDF on all the MD run
DOUBLE PRECISION, DIMENSION(:,:,:), ALLOCATABLE :: ggr_ij       ! Average of the RDF on all the MD run
DOUBLE PRECISION, DIMENSION(:,:,:), ALLOCATABLE :: dn_ij        ! Average of the Dn on all the MD run
 
! grfft.f90 !
 
DOUBLE PRECISION, DIMENSION(:,:,:), ALLOCATABLE :: gqbt
 
! sq.f90 !
 
DOUBLE PRECISION, DIMENSION(:,:,:), ALLOCATABLE :: sij, spij            ! Partial structure factor
DOUBLE PRECISION, DIMENSION(:,:,:), ALLOCATABLE :: ss_ij                ! Partial structure factor
 
! fzbt.f90 !
 
DOUBLE PRECISION, DIMENSION(:,:,:), ALLOCATABLE :: fzsij
 
! msd.f90 !
 
DOUBLE PRECISION, DIMENSION(:,:,:), ALLOCATABLE :: d2ij, d2ijnac, d2dir, d2dirnac
DOUBLE PRECISION, DIMENSION(:,:,:), ALLOCATABLE :: cornac
 
!##########################################################################################!
 
 
!################################ DOUBLE PRECISION (:,:,:,:) VARIABLES ################################!
 
! gr.F90 !
 
DOUBLE PRECISION, DIMENSION(:,:,:,:), ALLOCATABLE :: gij ! RDF distance=index_1, atom_a=index_2, atom_b=index_3, step=index_4
DOUBLE PRECISION, DIMENSION(:,:,:,:), ALLOCATABLE :: dn  ! Dn distance=index_1, atom_a=index_2, atom_b=index_3, step=index_4
 
!##########################################################################################!
 
!################################ STRUCTURES VARIABLES Definition ###############################!
 
!TYPE ATOM                                                          !
!  INTEGER :: INDICE                                                !
!  INTEGER :: ELEMENT                                               !
!  INTEGER :: NEIGHBOR                                              !   Atom structure definition
!  DOUBLE PRECISION :: X, Y, Z                                      !
!  TYPE (ATOM), POINTER :: PAST                                     !
!  TYPE (ATOM), POINTER :: NEXT                                     !
!END TYPE ATOM                                                      !
 
!TYPE MOLECULE                                                      !
!  INTEGER :: INDICE                                                !
!  INTEGER :: ATOMS                                                 !
!  TYPE (ATOM), POINTER :: FIRST_ATOM                               !
!  TYPE (ATOM), POINTER :: LAST_ATOM                                !   Molecule structure definition
!  TYPE (MOLECULE), POINTER :: NEXT_MOL                             !
!  TYPE (MOLECULE), POINTER :: PAST_MOL                             !
!END TYPE MOLECULE
 
!TYPE MODEL                                                         !
!  INTEGER :: ATOMS                                                 !
!  INTEGER :: MOLECULES                                             !   Model structure definition
!  TYPE (MOLECULE), POINTER :: FIRST_MOL                            !
!  TYPE (MOLECULE), POINTER :: LAST_MOL                             !
!END TYPE MODEL
                                                                    !
!TYPE (ATOM), POINTER :: AT                                         !
!TYPE (MOLECULE), POINTER :: MOL                                    !
!TYPE (MODEL), POINTER :: MODL                                      !
 
TYPE at
  INTEGER :: ind
  TYPE (at), POINTER :: next
  TYPE (at), POINTER :: prev
END TYPE at
 
TYPE mol
  INTEGER :: mid
  INTEGER :: step
  INTEGER :: atomes
  INTEGER, DIMENSION(:), ALLOCATABLE :: bsp
  TYPE (at), POINTER :: first_at
  TYPE (at), POINTER :: atom
  TYPE (mol), POINTER :: next
  TYPE (mol), POINTER :: prev
END TYPE mol
 
TYPE ring                                                          !
  INTEGER :: atom                                                  !
  INTEGER :: neighbor                                              !      Ring structure definition
  INTEGER :: spec                                                  !
  TYPE (ring), POINTER :: past                                     !   used in the ring search subroutines
  TYPE (ring), POINTER :: next                                     !
END TYPE ring                                                      !
 
TYPE pixel                                                         !
  INTEGER :: neighbor                                              !   Pixel structure definition
  INTEGER :: atoms                                                 !
  INTEGER, DIMENSION(:), ALLOCATABLE :: atom_id                    !
  LOGICAL :: tocheck                                               !
  LOGICAL :: checked                                               !
  INTEGER, DIMENSION(27) :: idneigh                                !
END TYPE pixel
 
TYPE (pixel), DIMENSION(:), ALLOCATABLE :: thepix, testpix
 
TYPE lattice
  LOGICAL :: glass=.false.                                         ! 1/0 if the structure is 'cubic like' (90/90/90)
  LOGICAL :: cubic=.false.                                         ! 1/0 if the structure is 'cubic' (90/90/90, a=b=c)
  DOUBLE PRECISION :: volume
  DOUBLE PRECISION, DIMENSION(3) :: modv                           ! Lattice parameters
  DOUBLE PRECISION :: minv, maxv                                   ! Min, max a,b, c
  DOUBLE PRECISION, DIMENSION(3) :: modr                           ! Reciprocal lattice parameters
  DOUBLE PRECISION :: minr, maxr                                   ! Min, max, ra, rb, rc
  DOUBLE PRECISION, DIMENSION(3,3) :: lvect                        ! Lattice vectors
  DOUBLE PRECISION, DIMENSION(3,3) :: lrecp                        ! Reciprocal lattice vectors
  DOUBLE PRECISION, DIMENSION(3,3) :: fractocart, carttofrac       ! Conversion matrix
END TYPE lattice
 
TYPE (lattice), DIMENSION(:), ALLOCATABLE, TARGET :: the_box
TYPE (lattice), POINTER :: nbox
 
!##########################################################################################!
 
!##########################################################################################!
 
END MODULE parameters
 
! ########################################  EOF ###########################################!