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conquest/tools/BasisGeneration/global_module.f90

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! -*- mode: F90; mode: font-lock; column-number-mode: true; vc-back-end: CVS -*-
! ------------------------------------------------------------------------------
! $Id$
! ------------------------------------------------------------------------------
! Module global_module
! ------------------------------------------------------------------------------
! Code area 9: general
! ------------------------------------------------------------------------------
!!****h* Conquest/global_module *
!! NAME
!! global_module
!! PURPOSE
!! Holds various global variables
!! USES
!! datatypes
!! AUTHOR
!! D.R.Bowler
!! CREATION DATE
!! 24/11/99
!! MODIFICATION HISTORY
!! 30/05/2001 dave
!! ROBODoc header, removed unnecessary variables
!! 18/03/2002 dave
!! Added RCS Id and Log tags and static tag for object file id
!! 13:49, 10/02/2003 drb
!! Added flags for minimisation control
!! 10:58, 2003/06/10 dave
!! Added new flags for different options and new atomic coordinate variables
!! 12:19, 29/08/2003 drb
!! Added flag_move_atom
!! 13:33, 22/09/2003 drb
!! Added flags to allow separate testing of S-Pulay and phi-Pulay forces
!! 08:31, 2003/10/01 dave
!! Changed flag_vary_blips to flag_vary_basis
!! 14:56, 02/05/2005 dave
!! Added global ne_in_cell variable for total electron number in cell
!! 09:11, 11/05/2005 dave
!! Added max L iterations parameter
!! 2006/09/04 08:06 dave
!! Dynamic allocation implemented for final variables
!! 2006/10/10 10:05 ast
!! Flag for selecting functional and string for its description
!! 2007/03/23 17:16 dave
!! Added new variables for automatic partitioning
!! 2007/04/18 17:26 dave
!! Added flag for block assignment
!! 2008/02/01 03:43 dave
!! Added output unit (output to file rather than stdout)
!! 12:19, 14/02/2008 drb
!! Added flag for Pulay relaxation algorithm
!! 2008/07/16 ast
!! New iprint levels for timing
!! 2009/07/24 16:41 dave
!! Added new flag for global or per atom tolerances
!! 2011/03/30 18:59 M.Arita
!! Added new flag for for P.C.C.
!! 2011/04/01 L.Tong
!! Added flag_spin_polarisation as a switch for spin polarised calculation
!! Added flag functional_lsda_pw92 for LSDA
!! 2011/07/26 L.Tong
!! Added flag_fix_spin_population as switch for fixing spin population
!! Friday, 2011/08/05 L.Tong
!! Added initial (fixed) electron numbers for spin up and down
!! channels, used when flag_fix_spin_population is true
!! Moved all new variables for spin polarisation calculations together
!! 2011/09/29 14:51 M. Arita
!! Added new flags for DFT-D2
!! 2011/07/21 16:35 dave
!! Flags for cDFT
!! 2011/12/12 17:26 dave
!! Flag for analytic blip integrals
!! 2012/03/07 L.Tong
!! Added some more flags for spin polarisation, and uses numbers module
!! 2012/03/27 L.Tong
!! - Added variable nspin
!! - Added variable ne_spin_in_cell(nspin). This replaces
!! ne_up_in_cell and ne_dn_in_dell
!! - Added variable spin_factor
!! - Default values are:
!! nspin = 1
!! spin_factor = two
!! - removed now obsolete flag: flag_spin_polarisation
!! 2012/05/29 L.Tong
!! - removed functional_lsda_pw92, now redundant. Just use
!! functional_lda_pw92 for PW92 LDA.
!! 2012/06/24 L.Tong
!! - Added flag flag_dump_L for controlling if L is to be dumped
!! 2013/01/30 10:30 dave
!! - Adding deltaSCF variables (with U. Terranova)
!! 2013/07/01 M.Arita
!! - Added flags and parameters for the efficient MD scheme
!! 2013/08/20 M.Arita
!! - Added flags and variables for matrix reconstruction
!! 2013/12/02 M.Arita
!! - Added flags and variables for XL-BOMD
!! 2014/01/17 lat
!! Added new area and flag for EXX
!! 2014/09/20 lat
!! Added flags for PBE0, Xalpha and Hartree-Fock functional
!! 2014/10/03 lat
!! Added parameters for SCF control of EXX and iprint_exx
!! 2015/05/11 L.Truflandier
!! - Added optional total spin magnetization ne_magn_in_cell
!! 2015/05/29
!! Wavefunction output flags (COR and dave)
!! 2015/06/19
!! FIRE implmementation (SA, COR, dave)
!! 2015/07/08 08:03 dave
!! DOS and k-point by k-point wavefunction output (for STM)
!! 2015/11/09 08:23 dave (with TM, NW of Mizuho)
!! Added neutral atom flag
!! 2016/02/16 JKS
!! Added Wu-Cohen XC functional (PRB 73, 235116 (2006) )
!! 2016/08/01 17:30 nakata
!! Introduced atomf
!! 2016/08/09 21:30 nakata
!! Added parameters for Contracted SFs and multi-site SFs
!! 2017/02/23 dave
!! - Changing location of diagon flag from DiagModule to global and name to flag_diagonalisation
!! 2017/04/05 18:00 nakata
!! Added flag_readAtomicSpin to initialise spin
!! 2017/08/29 jack baker & dave
!! Adding variables for cell optimisation
!! 2017/10/20 09:19 dave
!! Moved fire variables to Integrators_module
!! 2017/12/05 09:59 dave with TM & NW (MIZUHO)
!! Added new function type - NA projector function (napf)
!! SOURCE
!!
module global_module
! Module usage
use datatypes
use numbers
implicit none
! RCS tag for object file identification
character(len=80), save, private :: &
RCSid = "$Id$"
integer :: iprint ! Level of output
integer :: io_lun ! Output unit
integer, allocatable, dimension(:) :: id_glob ! global label of atom in sim cell (CC)
integer, allocatable, dimension(:) :: id_glob_inv ! gives global number for a CC atom
integer, dimension(:), allocatable :: species_glob ! gives species
integer :: numprocs ! number of processors
real(double) :: rcellx,rcelly,rcellz ! cell side lengths
real(double), allocatable, dimension(:) :: x_atom_cell ! position of atom in sim cell (CC)
real(double), allocatable, dimension(:) :: y_atom_cell
real(double), allocatable, dimension(:) :: z_atom_cell
integer, allocatable, dimension(:) :: coord_to_glob
integer :: ni_in_cell ! Atoms in cell
real(double) :: ne_in_cell ! Electrons in cell
! atom_coord : Use global labelling, in the future this array should
! be used instead of x, y, z_atom_cell. by T. Miyazaki
real(double), dimension(:,:), allocatable :: atom_coord ! Atomic coordinates
integer, dimension(:,:), allocatable :: sorted_coord ! Atom IDs of atoms sorted according to x, y, z coords
logical, dimension(:,:), allocatable :: flag_move_atom ! Move atoms ?
integer, dimension(:), allocatable :: flag_cdft_atom
logical :: restart_LorK, restart_rho, restart_T, restart_X
integer :: global_maxatomspart ! Maximum atoms per partition, if exceeded, triggers partitioning refinement
integer :: load_balance
logical :: many_processors ! Selects appropriate algorithm for partitioning
character(len=20), save :: runtype ! What type of run is it ?
logical :: flag_opt_cell ! optimize the simulation cell?
! specify sim cell dims/ratios of dims to be held constant.
character(len=20), save :: cell_constraint_flag
! Termination condition to exit cell_cg_run
real(double) :: cell_en_tol
! Logical flags controlling run
logical :: flag_vary_basis, flag_self_consistent, flag_residual_done
! Logical flags controlling preconditioning
logical :: flag_precondition_blips
logical :: flag_analytic_blip_int
! Logical flag controlling atomic coordinate format
logical :: flag_fractional_atomic_coords
logical :: flag_old_partitions
logical :: flag_read_blocks ! Do we read make_blk.prt or raster ?
logical :: flag_test_forces
logical :: flag_reset_dens_on_atom_move
logical :: flag_continue_on_SC_fail
logical :: flag_SCconverged
logical :: UseGemm
logical :: flag_pulay_simpleStep
logical :: flag_global_tolerance
logical :: flag_Becke_weights
logical :: flag_Becke_atomic_radii
logical :: flag_perform_cDFT
logical :: flag_mix_L_SC_min
logical :: flag_onsite_blip_ana
logical :: flag_read_velocity ! 16/06/2010 TM
logical :: flag_quench_MD ! 25/06/2010 TM
logical :: flag_fire_qMD ! 2014/07/31 SA
real(double) :: temp_ion ! 25/06/2010 TM
! How should blocks be assigned ? See block_module.f90
integer :: flag_assign_blocks
! Number of L iterations
integer :: max_L_iterations
! Numerical flag choosing basis sets
integer :: flag_basis_set
integer, parameter :: blips = 1
integer, parameter :: PAOS = 2
! Switch for variation of blips in get_support_gradient
integer :: WhichPulay
integer, parameter :: PhiPulay = 1
integer, parameter :: SPulay = 2
integer, parameter :: BothPulay = 3
! What are the local functions ?
integer, parameter :: sf = 1 ! Support functions
integer, parameter :: nlpf = 2 ! Projector functions
integer, parameter :: paof = 3 ! Pseudo-atomic orbitals
integer, parameter :: dens = 4 ! Atomic charge density
integer, parameter :: napf = 5 ! Neutral atom projector functions
integer :: atomf ! 1(=sf) for blips and primitive paos, 3(=paof) for contracted paos
! Define areas of the code
integer, parameter :: n_areas = 13
integer, parameter :: area_init = 1
integer, parameter :: area_matrices = 2
integer, parameter :: area_ops = 3
integer, parameter :: area_DM = 4
integer, parameter :: area_SC = 5
integer, parameter :: area_minE = 6
integer, parameter :: area_moveatoms = 7
integer, parameter :: area_index = 8
integer, parameter :: area_general = 9
integer, parameter :: area_pseudo = 10
integer, parameter :: area_basis = 11
integer, parameter :: area_integn = 12
integer, parameter :: area_exx = 13
integer :: iprint_init, iprint_mat, iprint_ops, iprint_DM, &
iprint_SC, iprint_minE, iprint_MD, iprint_index, &
iprint_gen, iprint_pseudo, iprint_basis, iprint_intgn, &
iprint_time, iprint_MDdebug, iprint_exx
integer, parameter :: IPRINT_TIME_THRES0 = 0 ! Always print
integer, parameter :: IPRINT_TIME_THRES1 = 2 ! Important local timers
integer, parameter :: IPRINT_TIME_THRES2 = 4 ! Not that important
integer, parameter :: IPRINT_TIME_THRES3 = 6 ! For special purposes
! For P.C.C.
logical :: flag_pcc_global = .false.
!! For Spin polarised calculations (L.Tong)
! default to spin nonpolarised calculation
! number of spin channels
integer :: nspin = 1
real(double) :: spin_factor = two
! Logical flag determine if spin populations are fixed (fixed magnetic moment)
logical :: flag_fix_spin_population = .false.
! fixed electron numbers for different spin channels. This is used
! even for spin non-polarised case
real(double), dimension(2) :: ne_spin_in_cell ! 1 = up, 2 = down
real(double) :: ne_magn_in_cell
! For DFT-D2
logical :: flag_dft_d2
logical :: flag_SCconverged_D2 = .false.
logical :: flag_only_dispersion
! For vdwDFT
logical :: flag_vdWDFT ! selector for turning on vdW energy correction
integer :: vdW_LDA_functional ! selector for LDA functional
! DeltaSCF
logical :: flag_DeltaSCF
logical :: flag_excite = .false.
logical :: flag_local_excitation
integer :: dscf_source_level, dscf_target_level, dscf_source_spin, &
dscf_target_spin, dscf_source_nfold, dscf_target_nfold, &
dscf_homo_limit, dscf_lumo_limit
real(double) :: dscf_HOMO_thresh, dscf_LUMO_thresh
! For EXX
logical :: flag_exx = .false. ! switch on/off EXX
integer :: exx_scf = 0 ! method used during the SCF using hybrid functional or Hartree-Fock
real(double) :: exx_alpha = zero ! mixing factor for hybrid Exc
integer :: exx_niter = 1 ! for EXX control during SCF
integer :: exx_siter = 1 ! for EXX control during SCF
real(double) :: exx_pulay_r0 = zero ! get the R0 pulay residual for control
real(double) :: exx_scf_ratio = zero ! for EXX control during SCF
real(double) :: exx_scf_tol = zero ! for EXX control during SCF
! pre-defined grid spacing in Bohr
real(double), parameter :: exx_hgrid_coarse = 0.60_double
real(double), parameter :: exx_hgrid_medium = 0.50_double
real(double), parameter :: exx_hgrid_fine = 0.20_double
! Flag to control if matrix L is dumped to files
logical :: flag_dump_L
! Hold an old relation between global & partition labels
integer,allocatable :: id_glob_old(:),id_glob_inv_old(:)
! For MD
logical :: flag_MDold
logical :: flag_LmatrixReuse
logical :: flag_TmatrixReuse
logical :: flag_SkipEarlyDM
logical :: flag_MDcontinue
logical :: flag_MDdebug
logical :: flag_FixCOM
integer :: McWFreq
integer :: MDinit_step
real(double),parameter :: shift_in_bohr = 1.0E-03_double
! Table showing atoms (global) in nodes
integer :: n_proc_old
integer,allocatable :: glob2node(:) ! size: ni_in_cell
integer,allocatable :: glob2node_old(:) ! size: ni_in_cell
! Displacement of atoms from a previous step
real(double),allocatable :: atom_coord_diff(:,:)
! XL-BOMD
logical :: flag_XLBOMD
logical :: flag_propagateX,flag_propagateL
logical :: flag_dissipation
character(20) :: integratorXL
! Wavefunction output
logical :: flag_out_wf !output WFs?
logical :: flag_out_wf_by_kp !output WFs k-point by k-point
integer,allocatable,dimension(:)::out_wf !which bands to output
integer::max_wf !total no of bands
logical :: wf_self_con !flag to select output at the end of SCF cycle
real(double) :: E_wf_min, E_wf_max ! Limits for energy range
logical :: flag_wf_range_Ef ! Is the energy range relative to Ef (T) or absolute (F)
! This is in the WF output section as I introduced it for WF output, but
! it more properly applies to matrices (specifically how many temporary matrices we can store)
integer :: mx_temp_matrices ! Defaults to 100; used in mult_module (immi)
! DOS output
logical :: flag_write_DOS, flag_write_projected_DOS
real(double) :: E_DOS_min, E_DOS_max, sigma_DOS
integer :: n_DOS
! Neutral atom potential
logical :: flag_neutral_atom
! Contracted SF
logical :: flag_SpinDependentSF
integer :: nspin_SF
logical :: flag_SFcoeffReuse
! Multisite
logical :: flag_Multisite
logical :: flag_LFD
! diagonalise or linear scaling
logical :: flag_diagonalisation
! Initialise spin
logical :: flag_readAtomicSpin
end module global_module
!!***
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