Line data Source code
1 : !--------------------------------------------------------------------------------------------------!
2 : ! CP2K: A general program to perform molecular dynamics simulations !
3 : ! Copyright 2000-2025 CP2K developers group <https://cp2k.org> !
4 : ! !
5 : ! SPDX-License-Identifier: GPL-2.0-or-later !
6 : !--------------------------------------------------------------------------------------------------!
7 :
8 : ! **************************************************************************************************
9 : !> \brief Definition of disperson types for DFT calculations
10 : !> \author JGH (20.10.2008)
11 : ! **************************************************************************************************
12 : MODULE qs_dispersion_types
13 :
14 : USE eeq_input, ONLY: eeq_solver_type
15 : USE input_section_types, ONLY: section_vals_type
16 : USE kinds, ONLY: default_path_length,&
17 : default_string_length,&
18 : dp
19 : USE qs_neighbor_list_types, ONLY: neighbor_list_set_p_type,&
20 : release_neighbor_list_sets
21 : #include "./base/base_uses.f90"
22 :
23 : IMPLICIT NONE
24 :
25 : PRIVATE
26 :
27 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_dispersion_types'
28 :
29 : ! **************************************************************************************************
30 : INTEGER, PARAMETER :: dftd2_pp = 1
31 : INTEGER, PARAMETER :: dftd3_pp = 2
32 : INTEGER, PARAMETER :: dftd4_pp = 3
33 :
34 : TYPE qs_dispersion_type
35 : INTEGER :: TYPE = -1
36 : INTEGER :: pp_type = -1
37 : INTEGER :: nl_type = -1
38 : CHARACTER(LEN=default_string_length) :: ref_functional = ""
39 : REAL(KIND=dp) :: scaling = -1.0_dp
40 : REAL(KIND=dp) :: rc_disp = -1.0_dp
41 : REAL(KIND=dp) :: rc_d4 = -1.0_dp
42 : REAL(KIND=dp) :: rc_cn = -1.0_dp
43 : REAL(KIND=dp) :: exp_pre = -1.0_dp
44 : TYPE(section_vals_type), POINTER :: dftd_section => NULL()
45 : LOGICAL :: verbose = .FALSE. !extended output
46 : CHARACTER(LEN=default_path_length) :: parameter_file_name = ""
47 : CHARACTER(LEN=default_path_length) :: kernel_file_name = ""
48 : !charges
49 : LOGICAL :: ext_charges = .FALSE.
50 : REAL(KIND=dp), DIMENSION(:), POINTER :: charges => NULL() !charges for D4
51 : REAL(KIND=dp), DIMENSION(:), POINTER :: dcharges => NULL() !derivatives of D4 energy wrt charges
52 : TYPE(eeq_solver_type) :: eeq_sparam ! parameters for EEQ solver
53 : !DFT-D3 global parameters
54 : INTEGER :: max_elem = -1 !elements parametrized
55 : INTEGER :: maxc = -1 !max coordination number references per element
56 : REAL(KIND=dp) :: k1 = -1.0_dp, k2 = -1.0_dp, k3 = -1.0_dp !ad hoc parameters
57 : REAL(KIND=dp) :: alp = -1.0_dp !ad hoc parameters
58 : REAL(KIND=dp) :: s6 = -1.0_dp, s8 = -1.0_dp, sr6 = -1.0_dp !scaling parameters
59 : REAL(KIND=dp) :: a1 = -1.0_dp, a2 = -1.0_dp !BJ scaling parameters
60 : REAL(KIND=dp) :: eps_cn = -1.0_dp
61 : LOGICAL :: d4_reference_code = .FALSE. !Use D4 calculation from ext. library
62 : LOGICAL :: d4_debug = .FALSE. !Output debug information for D4
63 : LOGICAL :: doabc = .FALSE. !neglect C9 terms
64 : LOGICAL :: c9cnst = .FALSE. !use constant c9 terms
65 : LOGICAL :: lrc = .FALSE. !calculate a long range correction
66 : LOGICAL :: srb = .FALSE. !calculate a short range bond correction
67 : REAL(KIND=dp), DIMENSION(4) :: srb_params = -1.0_dp ! parameters for SRB (s,g,t1,t2)
68 : REAL(KIND=dp) :: s9 = -1.0_dp !scale the many-body dispersion energy (default=1.0), dftd4
69 : TYPE(neighbor_list_set_p_type), &
70 : DIMENSION(:), POINTER :: sab_vdw => NULL(), sab_cn => NULL() ! neighborlists for pair interactions
71 : REAL(KIND=dp), DIMENSION(:, :, :, :, :), POINTER &
72 : :: c6ab => NULL()
73 : INTEGER, DIMENSION(:), POINTER :: maxci => NULL()
74 : REAL(KIND=dp), DIMENSION(:, :), POINTER :: r0ab => NULL()
75 : REAL(KIND=dp), DIMENSION(:), POINTER :: rcov => NULL() !covalent radii
76 : REAL(KIND=dp), DIMENSION(:), POINTER :: eneg => NULL() !electronegativity
77 : REAL(KIND=dp), DIMENSION(:), POINTER :: r2r4 => NULL() !atomic <r^2>/<r^4> values
78 : INTEGER :: cnfun = 1 ! CN function to be used
79 : REAL(KIND=dp), DIMENSION(:), POINTER :: cn => NULL()
80 : TYPE(cn_kind_list), DIMENSION(:), POINTER :: cnkind => NULL()
81 : TYPE(cn_atom_list), DIMENSION(:), POINTER :: cnlist => NULL()
82 : ! KG molecular corrections
83 : LOGICAL :: domol = .FALSE.
84 : REAL(KIND=dp) :: kgc8 = -1.0_dp !s8 scaling parameter
85 : !vdW-DF variables
86 : REAL(KIND=dp) :: pw_cutoff = -1.0_dp
87 : !parameters for the rVV10 functional
88 : REAL(KIND=dp) :: b_value = -1.0_dp, c_value = -1.0_dp, scale_rvv10 = -1.0_dp
89 : INTEGER :: nqs = -1, nr_points = -1
90 : !! The number of q points and radial points
91 : !! used in generating the kernel phi(q1*r, q2*r)
92 : !! (see DION 14-16 and SOLER 3)
93 : REAL(KIND=dp) :: r_max = -1.0_dp, q_cut = -1.0_dp, q_min = -1.0_dp, dk = -1.0_dp
94 : !! The maximum value of r, the maximum and minimum
95 : !! values of q and the k-space spacing of grid points.
96 : !! Note that, during a vdW run, values of q0 found
97 : !! larger than q_cut will be saturated (SOLER 6-7) to
98 : !! q_cut
99 : REAL(KIND=dp), DIMENSION(:), POINTER :: q_mesh => NULL() !! The values of all the q points used
100 : REAL(KIND=dp), DIMENSION(:, :, :), POINTER &
101 : :: kernel => NULL() !! A matrix holding the Fourier transformed kernel function
102 : !! for each pair of q values. The ordering is
103 : !! kernel(k_point, q1_value, q2_value)
104 : REAL(KIND=dp), DIMENSION(:, :, :), POINTER &
105 : :: d2phi_dk2 => NULL() !! A matrix holding the second derivatives of the above
106 : !! kernel matrix at each of the q points. Stored as
107 : !! d2phi_dk2(k_point, q1_value, q2_value)
108 : REAL(KIND=dp), DIMENSION(:, :), POINTER :: d2y_dx2 => NULL() !! 2nd derivatives of q_mesh for interpolation
109 : INTEGER, DIMENSION(:, :), POINTER :: d3_exclude_pair => NULL()
110 : INTEGER :: nd3_exclude_pair = -1
111 : END TYPE qs_dispersion_type
112 :
113 : TYPE qs_atom_dispersion_type
114 : INTEGER :: TYPE = -1
115 : LOGICAL :: defined = .FALSE.
116 : REAL(KIND=dp) :: vdw_radii = -1.0_dp !van der Waals radii
117 : REAL(KIND=dp) :: c6 = -1.0_dp !c6 coefficients
118 : END TYPE qs_atom_dispersion_type
119 :
120 : TYPE cn_kind_list
121 : REAL(KIND=dp) :: cnum = -1.0_dp
122 : INTEGER :: kind = -1
123 : END TYPE cn_kind_list
124 : TYPE cn_atom_list
125 : REAL(KIND=dp) :: cnum = -1.0_dp
126 : INTEGER :: natom = -1
127 : INTEGER, DIMENSION(:), POINTER :: atom => NULL()
128 : END TYPE cn_atom_list
129 :
130 : ! **************************************************************************************************
131 :
132 : PUBLIC :: qs_atom_dispersion_type, qs_dispersion_type
133 : PUBLIC :: dftd2_pp, dftd3_pp, dftd4_pp
134 : PUBLIC :: qs_dispersion_release
135 :
136 : ! **************************************************************************************************
137 : CONTAINS
138 : ! **************************************************************************************************
139 : !> \brief ...
140 : !> \param dispersion_env ...
141 : ! **************************************************************************************************
142 7777 : SUBROUTINE qs_dispersion_release(dispersion_env)
143 :
144 : TYPE(qs_dispersion_type), POINTER :: dispersion_env
145 :
146 : INTEGER :: i
147 :
148 7777 : IF (ASSOCIATED(dispersion_env)) THEN
149 : ! DFT-D3 arrays
150 7768 : IF (ASSOCIATED(dispersion_env%maxci)) THEN
151 1058 : DEALLOCATE (dispersion_env%maxci)
152 : END IF
153 7768 : IF (ASSOCIATED(dispersion_env%c6ab)) THEN
154 392 : DEALLOCATE (dispersion_env%c6ab)
155 : END IF
156 7768 : IF (ASSOCIATED(dispersion_env%r0ab)) THEN
157 392 : DEALLOCATE (dispersion_env%r0ab)
158 : END IF
159 7768 : IF (ASSOCIATED(dispersion_env%rcov)) THEN
160 1114 : DEALLOCATE (dispersion_env%rcov)
161 : END IF
162 7768 : IF (ASSOCIATED(dispersion_env%eneg)) THEN
163 1058 : DEALLOCATE (dispersion_env%eneg)
164 : END IF
165 7768 : IF (ASSOCIATED(dispersion_env%r2r4)) THEN
166 392 : DEALLOCATE (dispersion_env%r2r4)
167 : END IF
168 7768 : IF (ASSOCIATED(dispersion_env%cn)) THEN
169 1058 : DEALLOCATE (dispersion_env%cn)
170 : END IF
171 7768 : IF (ASSOCIATED(dispersion_env%cnkind)) THEN
172 6 : DEALLOCATE (dispersion_env%cnkind)
173 : END IF
174 7768 : IF (ASSOCIATED(dispersion_env%cnlist)) THEN
175 6 : DO i = 1, SIZE(dispersion_env%cnlist)
176 6 : DEALLOCATE (dispersion_env%cnlist(i)%atom)
177 : END DO
178 2 : DEALLOCATE (dispersion_env%cnlist)
179 : END IF
180 : ! vdD-DF
181 7768 : IF (ASSOCIATED(dispersion_env%q_mesh)) THEN
182 46 : DEALLOCATE (dispersion_env%q_mesh)
183 : END IF
184 7768 : IF (ASSOCIATED(dispersion_env%kernel)) THEN
185 46 : DEALLOCATE (dispersion_env%kernel)
186 : END IF
187 7768 : IF (ASSOCIATED(dispersion_env%d2phi_dk2)) THEN
188 46 : DEALLOCATE (dispersion_env%d2phi_dk2)
189 : END IF
190 7768 : IF (ASSOCIATED(dispersion_env%d2y_dx2)) THEN
191 46 : DEALLOCATE (dispersion_env%d2y_dx2)
192 : END IF
193 7768 : IF (ASSOCIATED(dispersion_env%d3_exclude_pair)) THEN
194 2 : DEALLOCATE (dispersion_env%d3_exclude_pair)
195 : END IF
196 : ! neighborlists
197 7768 : CALL release_neighbor_list_sets(dispersion_env%sab_vdw)
198 7768 : CALL release_neighbor_list_sets(dispersion_env%sab_cn)
199 : ! charges
200 7768 : IF (ASSOCIATED(dispersion_env%charges)) THEN
201 640 : DEALLOCATE (dispersion_env%charges)
202 : END IF
203 7768 : IF (ASSOCIATED(dispersion_env%dcharges)) THEN
204 12 : DEALLOCATE (dispersion_env%dcharges)
205 : END IF
206 :
207 7768 : DEALLOCATE (dispersion_env)
208 :
209 : END IF
210 :
211 7777 : END SUBROUTINE qs_dispersion_release
212 :
213 0 : END MODULE qs_dispersion_types
214 :
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