congen_data.f90

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! Copyright 2019
!
! For a comprehensive list of the developers that contributed to these codes
! see the UK-AMOR website.
!
! This file is part of UKRmol-in (UKRmol+ suite).
!
!     UKRmol-in is free software: you can redistribute it and/or modify
!     it under the terms of the GNU General Public License as published by
!     the Free Software Foundation, either version 3 of the License, or
!     (at your option) any later version.
!
!     UKRmol-in 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 General Public License
!     along with  UKRmol-in (in source/COPYING). Alternatively, you can also visit
!     <https://www.gnu.org/licenses/>.
module congen_data
 
    use precisn, only : wp
    use consts,  only : xhalf
 
    save
 
    integer, parameter :: lg = 75
    integer, parameter :: nu = 20
    integer, parameter :: ny = 150
    integer, parameter :: nz = 150
    integer, parameter :: jx = 75
    integer, parameter :: jy = 10
    integer, parameter :: jz = 10
    integer, parameter :: ky = 75
    integer, parameter :: kz = 500
    integer, parameter :: mxtarg = 50
 
    real(kind=wp), parameter :: root2 = 0.7071067811865475_wp   
    real(kind=wp), parameter :: thresh1 = 1.e-10_wp             
    real(kind=wp), parameter :: thresh2 = 1.0e-30_wp            
 
    integer, parameter :: nitem = 9
    integer, parameter :: nftr = 5
    integer            :: nftw = 6
 
    character(len=4), dimension(3), parameter :: blnk43 = &
        (/ '    ', '    ', '    ' /)
    character(len=8), dimension(7), parameter :: header = &
        (/ 'SHELL NO', 'OCCSHL  ', 'SYM     ', 'GUSHL   ', 'PQN     ', 'QNSHL   ', 'CUP     ' /)
    character(len=4), dimension(7), parameter :: rhead  = &
        (/ '    ', 'MSHL', 'PQN ', 'NES ', 'SO1 ', 'SO2 ', 'G/U ' /)
 
    character(len=3), parameter :: lp = ' ( '
    character(len=1), parameter :: star = '*'
 
    character(len=1), dimension(132) :: head
    integer :: lppmax
    integer :: lppr
    integer :: npage
 
    integer :: lratio
    integer :: icdi
    integer :: iexcon
    integer :: indi
    integer :: inodi
    integer :: iqnstr
    integer :: irfcon
    integer :: ndel
    integer :: ndel1
    integer :: ndel2
    integer :: gutot
    integer :: nisz
    integer :: nndel
    integer :: nnlecg
    integer :: symtyp
 
    integer, dimension(3,lg)   :: cup
    integer, dimension(3,lg)   :: pqnst
    integer, dimension(lg)     :: gushl
    integer, dimension(lg)     :: mshl
    integer, dimension(lg)     :: occshl
    integer, dimension(lg)     :: qnshlr
    integer, dimension(lg)     :: spnmin
    integer, dimension(lg)     :: sshlst
    integer, dimension(2,lg)   :: kslim
    integer, dimension(2,lg)   :: mclim
    integer, dimension(3,2*lg) :: qnshl
    integer, dimension(3)      :: qntar
    integer, dimension(3)      :: qntot
    integer, dimension(nu)     :: shlmx1
 
    integer, parameter :: jsmax = 20
    real(kind=wp), dimension((jsmax*jsmax + 3*jsmax + 4)/2) :: binom    
    integer, dimension(jsmax+2) :: ind
 
    integer :: ift
    integer :: nobt
    integer :: ntcon
    integer :: nsym
 
    integer, dimension(nu)    :: nobi
    integer, dimension(nu)    :: nshsym
    integer, dimension(jz)    :: nrcon
    integer, dimension(jz)    :: test
    integer, dimension(nu,lg) :: nst
 
    integer :: confpf
    integer :: ncsf
    integer :: ne
    integer :: nshl
    integer :: ntyp
    integer :: cdimx
    integer :: ndist
    integer :: nstate
    integer :: megul
    integer :: ncall
    integer :: ndimx
    integer :: nncsf
    integer :: nodimx
    integer :: ntso
 
    integer, allocatable   :: exdet(:)
    integer, allocatable   :: exref(:)
    integer, dimension(lg) :: nonew
    integer, dimension(lg) :: norep
    integer, dimension(nu) :: nsoi
 
    integer :: iidis2
    integer :: lcdi
    integer :: lndi
    integer :: ni
    integer :: nid
    integer :: noi
    integer :: next
    integer :: nx
    integer :: idcp
    integer :: idop
    integer :: ieltp
 
end module congen_data