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uff_vdw_radii_table.F
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uff_vdw_radii_table.F
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!--------------------------------------------------------------------------------------------------!
! CP2K: A general program to perform molecular dynamics simulations !
! Copyright 2000-2024 CP2K developers group <https://cp2k.org> !
! !
! SPDX-License-Identifier: GPL-2.0-or-later !
!--------------------------------------------------------------------------------------------------!
! **************************************************************************************************
!> \brief provides a table for UFF vdW radii:
!> Rappe et al. J. Am. Chem. Soc. 114, 10024 (1992)
!> \par History
!> created 2015/10/28
!> \author Lianheng Tong (lianheng.tong [AT] kcl.ac.uk)
! **************************************************************************************************
MODULE uff_vdw_radii_table
USE kinds, ONLY: dp
#include "base/base_uses.f90"
IMPLICIT NONE
PRIVATE
PUBLIC :: get_uff_vdw_radius
CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'uff_vdw_radii_table'
INTEGER, PARAMETER :: NELEMENTS = 118
REAL(KIND=dp), PARAMETER :: NAN = -1.0_dp
! the table: units are in Angstrom, in the order of z
REAL(KIND=dp), DIMENSION(NELEMENTS), PARAMETER :: uff_vdw_radius = &
(/ &
1.443_dp, & ! 1 H
1.181_dp, & ! 2 He
1.226_dp, & ! 3 Li
1.373_dp, & ! 4 Be
2.042_dp, & ! 5 B
1.926_dp, & ! 6 C
1.830_dp, & ! 7 N
1.750_dp, & ! 8 O
1.682_dp, & ! 9 F
1.621_dp, & ! 10 Ne
1.492_dp, & ! 11 Na
1.510_dp, & ! 12 Mg
2.250_dp, & ! 13 Al
2.148_dp, & ! 14 Si
2.074_dp, & ! 15 P
2.017_dp, & ! 16 S
1.973_dp, & ! 17 Cl
1.934_dp, & ! 18 Ar
1.906_dp, & ! 19 K
1.700_dp, & ! 20 Ca
1.647_dp, & ! 21 Sc
1.587_dp, & ! 22 Ti
1.572_dp, & ! 23 V
1.511_dp, & ! 24 Cr
1.481_dp, & ! 25 Mn
1.456_dp, & ! 26 Fe
1.436_dp, & ! 27 Co
1.417_dp, & ! 28 Ni
1.748_dp, & ! 29 Cu
1.382_dp, & ! 30 Zn
2.191_dp, & ! 31 Ga
2.140_dp, & ! 32 Ge
2.115_dp, & ! 33 As
2.103_dp, & ! 34 Se
2.094_dp, & ! 35 Br
2.071_dp, & ! 36 Kr
2.057_dp, & ! 37 Rb
1.821_dp, & ! 38 Sr
1.673_dp, & ! 39 Y
1.562_dp, & ! 40 Zr
1.582_dp, & ! 41 Nb
1.526_dp, & ! 42 Mo
1.499_dp, & ! 43 Tc
1.482_dp, & ! 44 Ru
1.464_dp, & ! 45 Rh
1.450_dp, & ! 46 Pd
1.574_dp, & ! 47 Ag
1.424_dp, & ! 48 Cd
2.231_dp, & ! 49 In
2.196_dp, & ! 50 Sn
2.210_dp, & ! 51 Sb
2.235_dp, & ! 52 Te
2.250_dp, & ! 53 I
2.202_dp, & ! 54 Xe
2.259_dp, & ! 55 Cs
1.852_dp, & ! 56 Ba
1.761_dp, & ! 57 La
1.778_dp, & ! 58 Ce
1.803_dp, & ! 59 Pr
1.788_dp, & ! 60 Nd
1.774_dp, & ! 61 Pm
1.760_dp, & ! 62 Sm
1.747_dp, & ! 63 Eu
1.684_dp, & ! 64 Gd
1.725_dp, & ! 65 Tb
1.714_dp, & ! 66 Dy
1.705_dp, & ! 67 Ho
1.695_dp, & ! 68 Er
1.687_dp, & ! 69 Tm
1.678_dp, & ! 70 Yb
1.820_dp, & ! 71 Lu
1.570_dp, & ! 72 Hf
1.585_dp, & ! 73 Ta
1.534_dp, & ! 74 W
1.477_dp, & ! 75 Re
1.560_dp, & ! 76 Os
1.420_dp, & ! 77 Ir
1.377_dp, & ! 78 Pt
1.646_dp, & ! 79 Au
1.352_dp, & ! 80 Hg
2.174_dp, & ! 81 Tl
2.149_dp, & ! 82 Pb
2.185_dp, & ! 83 Bi
2.354_dp, & ! 84 Po
2.375_dp, & ! 85 At
2.382_dp, & ! 86 Rn
2.450_dp, & ! 87 Fr
1.838_dp, & ! 88 Ra
1.739_dp, & ! 89 Ac
1.698_dp, & ! 90 Th
1.712_dp, & ! 91 Pa
1.697_dp, & ! 92 U
1.712_dp, & ! 93 Np
1.712_dp, & ! 94 Pu
1.690_dp, & ! 95 Am
1.663_dp, & ! 96 Cm
1.670_dp, & ! 97 Bk
1.656_dp, & ! 98 Cf
1.649_dp, & ! 99 Es
1.643_dp, & !100 Fm
1.637_dp, & !101 Md
1.624_dp, & !102 No
1.618_dp, & !103 Lr
NAN, & !104 Rf
NAN, & !105 Db
NAN, & !106 Sg
NAN, & !107 Bh
NAN, & !108 Hs
NAN, & !109 Mt
NAN, & !110 Ds
NAN, & !111 Rg
NAN, & !112 Cn
NAN, & !113 Uut
NAN, & !114 Fl
NAN, & !115 Uup
NAN, & !116 Lv
NAN, & !117 Uus
NAN & !118 Uuo
/)
CONTAINS
! **************************************************************************************************
!> \brief get UFF vdW radius for a given element
!> \param z : on input, atomic number
!> \param radius : on output, UFF vdW radius, 0.0 if element not in table
!> \param found : on output, T if element is in table, F if not
!> \author Lianheng Tong (lianheng.tong [AT] kcl.ac.uk)
! **************************************************************************************************
PURE SUBROUTINE get_uff_vdw_radius(z, radius, found)
INTEGER, INTENT(IN) :: z
REAL(KIND=dp), INTENT(OUT) :: radius
LOGICAL, INTENT(OUT) :: found
IF (uff_vdw_radius(z) == NAN) THEN
radius = 0.0_dp
found = .FALSE.
ELSE
radius = uff_vdw_radius(z)
found = .TRUE.
END IF
END SUBROUTINE get_uff_vdw_radius
END MODULE uff_vdw_radii_table