Line data Source code
1 : !--------------------------------------------------------------------------------------------------!
2 : ! CP2K: A general program to perform molecular dynamics simulations !
3 : ! Copyright 2000-2024 CP2K developers group <https://cp2k.org> !
4 : ! !
5 : ! SPDX-License-Identifier: GPL-2.0-or-later !
6 : !--------------------------------------------------------------------------------------------------!
7 :
8 : ! **************************************************************************************************
9 : !> \brief Definition of the DFTB parameter types.
10 : !> \author JGH (24.02.2007)
11 : ! **************************************************************************************************
12 : MODULE qs_dftb_types
13 :
14 : USE kinds, ONLY: default_string_length,&
15 : dp
16 : #include "./base/base_uses.f90"
17 :
18 : IMPLICIT NONE
19 :
20 : PRIVATE
21 :
22 : ! *** Global parameters ***
23 :
24 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_dftb_types'
25 :
26 : ! **************************************************************************************************
27 : TYPE qs_dftb_atom_type
28 : ! PRIVATE
29 : CHARACTER(LEN=default_string_length) :: typ = ""
30 : CHARACTER(LEN=default_string_length) :: name = ""
31 : LOGICAL :: defined = .FALSE.
32 : INTEGER :: z = -1 !atomic number
33 : REAL(KIND=dp) :: zeff = -1.0_dp !effective core charge
34 : INTEGER :: natorb = -1 !number of orbitals
35 : INTEGER :: lmax = -1 !max angular momentum
36 : REAL(KIND=dp), DIMENSION(0:3) :: skself = -1.0_dp !orbital energy
37 : REAL(KIND=dp), DIMENSION(0:3) :: occupation = -1.0_dp !free atom occupation
38 : REAL(KIND=dp), DIMENSION(0:3) :: eta = -1.0_dp !orbital hardness
39 : REAL(KIND=dp) :: energy = -1.0_dp !free atom energy
40 : REAL(KIND=dp) :: cutoff = -1.0_dp !cutoff radius for f matrix
41 : REAL(KIND=dp) :: xi = -1.0_dp, di = -1.0_dp !London parameter
42 : REAL(KIND=dp) :: rcdisp = -1.0_dp !cutoff radius for vdW
43 : REAL(KIND=dp) :: dudq = -1.0_dp !DFTB3 hardness derivative
44 : END TYPE qs_dftb_atom_type
45 :
46 : ! **************************************************************************************************
47 : TYPE qs_dftb_pairpot_type
48 : REAL(KIND=dp) :: dgrd = -1.0_dp ! grid spacing
49 : INTEGER :: ngrd = -1 ! number of grid points
50 : INTEGER :: ngrdcut = -1 ! grid cutoff
51 : INTEGER :: llm = -1 ! number of interactions (l,l,m)
52 : INTEGER :: n_urpoly = -1 ! order of polynomial
53 : REAL(KIND=dp) :: urep_cut = -1.0_dp ! cutoff for repulsive pot.
54 : REAL(KIND=dp), DIMENSION(10) :: urep = -1.0_dp ! coefficients for repulsive
55 : ! potential in polynomial form
56 : INTEGER :: spdim = -1 ! number of points for
57 : ! spline representation
58 : REAL(KIND=dp) :: s_cut = -1.0_dp ! left-hand cutoff
59 : REAL(KIND=dp), DIMENSION(3) :: srep = -1.0_dp ! coefficients for extrapolation
60 : REAL(KIND=dp), DIMENSION(:, :), POINTER :: spxr => NULL() ! spline points
61 : REAL(KIND=dp), DIMENSION(:, :), POINTER :: scoeff => NULL() ! spline coefficients
62 : REAL(KIND=dp), DIMENSION(2) :: surr = -1.0_dp ! coefficients for last point
63 : REAL(KIND=dp), DIMENSION(:, :), POINTER :: fmat => NULL() ! Slater-Koster table (Hamiltonian)
64 : REAL(KIND=dp), DIMENSION(:, :), POINTER :: smat => NULL() ! Slater-Koster table (overlap)
65 : ! van der Waals parameter
66 : REAL(KIND=dp) :: xij = -1.0_dp, dij = -1.0_dp ! standard LJ parameters
67 : REAL(KIND=dp) :: x0ij = -1.0_dp ! Evdw(x0) = 0
68 : REAL(KIND=dp) :: a = -1.0_dp, b = -1.0_dp, c = -1.0_dp ! Short range polynomial coeffs
69 : END TYPE qs_dftb_pairpot_type
70 :
71 : ! *** Public data types ***
72 :
73 : PUBLIC :: qs_dftb_atom_type, qs_dftb_pairpot_type, &
74 : qs_dftb_pairpot_init, qs_dftb_pairpot_create, qs_dftb_pairpot_release
75 :
76 : CONTAINS
77 :
78 : ! **************************************************************************************************
79 : !> \brief ...
80 : !> \param pairpot ...
81 : ! **************************************************************************************************
82 222 : SUBROUTINE qs_dftb_pairpot_init(pairpot)
83 : TYPE(qs_dftb_pairpot_type), DIMENSION(:, :), &
84 : POINTER :: pairpot
85 :
86 : INTEGER :: i, j
87 :
88 222 : IF (ASSOCIATED(pairpot)) THEN
89 702 : DO i = 1, SIZE(pairpot, 1)
90 1814 : DO j = 1, SIZE(pairpot, 2)
91 1112 : NULLIFY (pairpot(i, j)%spxr, pairpot(i, j)%scoeff, &
92 1592 : pairpot(i, j)%smat, pairpot(i, j)%fmat)
93 : END DO
94 : END DO
95 : END IF
96 :
97 222 : END SUBROUTINE qs_dftb_pairpot_init
98 :
99 : ! **************************************************************************************************
100 : !> \brief ...
101 : !> \param pairpot ...
102 : !> \param ngrd ...
103 : !> \param llm ...
104 : !> \param spdim ...
105 : ! **************************************************************************************************
106 1112 : SUBROUTINE qs_dftb_pairpot_create(pairpot, ngrd, llm, spdim)
107 : TYPE(qs_dftb_pairpot_type) :: pairpot
108 : INTEGER, INTENT(IN) :: ngrd, llm, spdim
109 :
110 1112 : pairpot%ngrd = ngrd
111 1112 : pairpot%spdim = spdim
112 1112 : pairpot%llm = llm
113 :
114 1112 : IF (spdim > 0) THEN
115 2634 : ALLOCATE (pairpot%spxr(spdim, 2))
116 :
117 2634 : ALLOCATE (pairpot%scoeff(spdim, 4))
118 : END IF
119 :
120 4448 : ALLOCATE (pairpot%fmat(ngrd, llm))
121 :
122 4448 : ALLOCATE (pairpot%smat(ngrd, llm))
123 :
124 1112 : END SUBROUTINE qs_dftb_pairpot_create
125 :
126 : ! **************************************************************************************************
127 : !> \brief ...
128 : !> \param pairpot ...
129 : ! **************************************************************************************************
130 222 : SUBROUTINE qs_dftb_pairpot_release(pairpot)
131 : TYPE(qs_dftb_pairpot_type), DIMENSION(:, :), &
132 : POINTER :: pairpot
133 :
134 : INTEGER :: i, j, n1, n2
135 :
136 222 : IF (ASSOCIATED(pairpot)) THEN
137 222 : n1 = SIZE(pairpot, 1)
138 222 : n2 = SIZE(pairpot, 2)
139 702 : DO i = 1, n1
140 1814 : DO j = 1, n2
141 1112 : IF (ASSOCIATED(pairpot(i, j)%spxr)) THEN
142 878 : DEALLOCATE (pairpot(i, j)%spxr)
143 : END IF
144 1112 : IF (ASSOCIATED(pairpot(i, j)%scoeff)) THEN
145 878 : DEALLOCATE (pairpot(i, j)%scoeff)
146 : END IF
147 1112 : IF (ASSOCIATED(pairpot(i, j)%smat)) THEN
148 1112 : DEALLOCATE (pairpot(i, j)%smat)
149 : END IF
150 1592 : IF (ASSOCIATED(pairpot(i, j)%fmat)) THEN
151 1112 : DEALLOCATE (pairpot(i, j)%fmat)
152 : END IF
153 : END DO
154 : END DO
155 222 : DEALLOCATE (pairpot)
156 : END IF
157 :
158 222 : END SUBROUTINE qs_dftb_pairpot_release
159 :
160 0 : END MODULE qs_dftb_types
161 :
|
