Line data Source code
1 : !--------------------------------------------------------------------------------------------------!
2 : ! CP2K: A general program to perform molecular dynamics simulations !
3 : ! Copyright 2000-2026 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 :: d3_reference_code = .FALSE. !Use D3 parameters from s-dftd3 library
64 : LOGICAL :: d3_scaling_explicit = .FALSE. !Scaling parameters were explicitly set
65 : LOGICAL :: doabc = .FALSE. !neglect C9 terms
66 : LOGICAL :: c9cnst = .FALSE. !use constant c9 terms
67 : LOGICAL :: lrc = .FALSE. !calculate a long range correction
68 : LOGICAL :: srb = .FALSE. !calculate a short range bond correction
69 : REAL(KIND=dp), DIMENSION(4) :: srb_params = -1.0_dp ! parameters for SRB (s,g,t1,t2)
70 : REAL(KIND=dp) :: s9 = -1.0_dp !scale the many-body dispersion energy (default=1.0), dftd4
71 : TYPE(neighbor_list_set_p_type), &
72 : DIMENSION(:), POINTER :: sab_vdw => NULL(), sab_cn => NULL() ! neighborlists for pair interactions
73 : REAL(KIND=dp), DIMENSION(:, :, :, :, :), POINTER &
74 : :: c6ab => NULL()
75 : INTEGER, DIMENSION(:), POINTER :: maxci => NULL()
76 : REAL(KIND=dp), DIMENSION(:, :), POINTER :: r0ab => NULL()
77 : REAL(KIND=dp), DIMENSION(:), POINTER :: rcov => NULL() !covalent radii
78 : REAL(KIND=dp), DIMENSION(:), POINTER :: eneg => NULL() !electronegativity
79 : REAL(KIND=dp), DIMENSION(:), POINTER :: r2r4 => NULL() !atomic <r^2>/<r^4> values
80 : INTEGER :: cnfun = 1 ! CN function to be used
81 : REAL(KIND=dp), DIMENSION(:), POINTER :: cn => NULL()
82 : TYPE(cn_kind_list), DIMENSION(:), POINTER :: cnkind => NULL()
83 : TYPE(cn_atom_list), DIMENSION(:), POINTER :: cnlist => NULL()
84 : ! KG molecular corrections
85 : LOGICAL :: domol = .FALSE.
86 : REAL(KIND=dp) :: kgc8 = -1.0_dp !s8 scaling parameter
87 : !vdW-DF variables
88 : REAL(KIND=dp) :: pw_cutoff = -1.0_dp
89 : !parameters for the rVV10 functional
90 : REAL(KIND=dp) :: b_value = -1.0_dp, c_value = -1.0_dp, scale_rvv10 = -1.0_dp
91 : INTEGER :: nqs = -1, nr_points = -1
92 : !! The number of q points and radial points
93 : !! used in generating the kernel phi(q1*r, q2*r)
94 : !! (see DION 14-16 and SOLER 3)
95 : REAL(KIND=dp) :: r_max = -1.0_dp, q_cut = -1.0_dp, q_min = -1.0_dp, dk = -1.0_dp
96 : !! The maximum value of r, the maximum and minimum
97 : !! values of q and the k-space spacing of grid points.
98 : !! Note that, during a vdW run, values of q0 found
99 : !! larger than q_cut will be saturated (SOLER 6-7) to
100 : !! q_cut
101 : REAL(KIND=dp), DIMENSION(:), POINTER :: q_mesh => NULL() !! The values of all the q points used
102 : REAL(KIND=dp), DIMENSION(:, :, :), POINTER &
103 : :: kernel => NULL() !! A matrix holding the Fourier transformed kernel function
104 : !! for each pair of q values. The ordering is
105 : !! kernel(k_point, q1_value, q2_value)
106 : REAL(KIND=dp), DIMENSION(:, :, :), POINTER &
107 : :: d2phi_dk2 => NULL() !! A matrix holding the second derivatives of the above
108 : !! kernel matrix at each of the q points. Stored as
109 : !! d2phi_dk2(k_point, q1_value, q2_value)
110 : REAL(KIND=dp), DIMENSION(:, :), POINTER :: d2y_dx2 => NULL() !! 2nd derivatives of q_mesh for interpolation
111 : INTEGER, DIMENSION(:, :), POINTER :: d3_exclude_pair => NULL()
112 : INTEGER :: nd3_exclude_pair = -1
113 : END TYPE qs_dispersion_type
114 :
115 : TYPE qs_atom_dispersion_type
116 : INTEGER :: TYPE = -1
117 : LOGICAL :: defined = .FALSE.
118 : REAL(KIND=dp) :: vdw_radii = -1.0_dp !van der Waals radii
119 : REAL(KIND=dp) :: c6 = -1.0_dp !c6 coefficients
120 : END TYPE qs_atom_dispersion_type
121 :
122 : TYPE cn_kind_list
123 : REAL(KIND=dp) :: cnum = -1.0_dp
124 : INTEGER :: kind = -1
125 : END TYPE cn_kind_list
126 : TYPE cn_atom_list
127 : REAL(KIND=dp) :: cnum = -1.0_dp
128 : INTEGER :: natom = -1
129 : INTEGER, DIMENSION(:), POINTER :: atom => NULL()
130 : END TYPE cn_atom_list
131 :
132 : ! **************************************************************************************************
133 :
134 : PUBLIC :: qs_atom_dispersion_type, qs_dispersion_type
135 : PUBLIC :: dftd2_pp, dftd3_pp, dftd4_pp
136 : PUBLIC :: qs_dispersion_release
137 :
138 : ! **************************************************************************************************
139 : CONTAINS
140 : ! **************************************************************************************************
141 : !> \brief ...
142 : !> \param dispersion_env ...
143 : ! **************************************************************************************************
144 8921 : SUBROUTINE qs_dispersion_release(dispersion_env)
145 :
146 : TYPE(qs_dispersion_type), POINTER :: dispersion_env
147 :
148 : INTEGER :: i
149 :
150 8921 : IF (ASSOCIATED(dispersion_env)) THEN
151 : ! DFT-D3 arrays
152 8760 : IF (ASSOCIATED(dispersion_env%maxci)) THEN
153 1200 : DEALLOCATE (dispersion_env%maxci)
154 : END IF
155 8760 : IF (ASSOCIATED(dispersion_env%c6ab)) THEN
156 518 : DEALLOCATE (dispersion_env%c6ab)
157 : END IF
158 8760 : IF (ASSOCIATED(dispersion_env%r0ab)) THEN
159 518 : DEALLOCATE (dispersion_env%r0ab)
160 : END IF
161 8760 : IF (ASSOCIATED(dispersion_env%rcov)) THEN
162 1294 : DEALLOCATE (dispersion_env%rcov)
163 : END IF
164 8760 : IF (ASSOCIATED(dispersion_env%eneg)) THEN
165 1200 : DEALLOCATE (dispersion_env%eneg)
166 : END IF
167 8760 : IF (ASSOCIATED(dispersion_env%r2r4)) THEN
168 518 : DEALLOCATE (dispersion_env%r2r4)
169 : END IF
170 8760 : IF (ASSOCIATED(dispersion_env%cn)) THEN
171 1200 : DEALLOCATE (dispersion_env%cn)
172 : END IF
173 8760 : IF (ASSOCIATED(dispersion_env%cnkind)) THEN
174 6 : DEALLOCATE (dispersion_env%cnkind)
175 : END IF
176 8760 : IF (ASSOCIATED(dispersion_env%cnlist)) THEN
177 6 : DO i = 1, SIZE(dispersion_env%cnlist)
178 6 : DEALLOCATE (dispersion_env%cnlist(i)%atom)
179 : END DO
180 2 : DEALLOCATE (dispersion_env%cnlist)
181 : END IF
182 : ! vdD-DF
183 8760 : IF (ASSOCIATED(dispersion_env%q_mesh)) THEN
184 50 : DEALLOCATE (dispersion_env%q_mesh)
185 : END IF
186 8760 : IF (ASSOCIATED(dispersion_env%kernel)) THEN
187 50 : DEALLOCATE (dispersion_env%kernel)
188 : END IF
189 8760 : IF (ASSOCIATED(dispersion_env%d2phi_dk2)) THEN
190 50 : DEALLOCATE (dispersion_env%d2phi_dk2)
191 : END IF
192 8760 : IF (ASSOCIATED(dispersion_env%d2y_dx2)) THEN
193 50 : DEALLOCATE (dispersion_env%d2y_dx2)
194 : END IF
195 8760 : IF (ASSOCIATED(dispersion_env%d3_exclude_pair)) THEN
196 2 : DEALLOCATE (dispersion_env%d3_exclude_pair)
197 : END IF
198 : ! neighborlists
199 8760 : CALL release_neighbor_list_sets(dispersion_env%sab_vdw)
200 8760 : CALL release_neighbor_list_sets(dispersion_env%sab_cn)
201 : ! charges
202 8760 : IF (ASSOCIATED(dispersion_env%charges)) THEN
203 640 : DEALLOCATE (dispersion_env%charges)
204 : END IF
205 8760 : IF (ASSOCIATED(dispersion_env%dcharges)) THEN
206 12 : DEALLOCATE (dispersion_env%dcharges)
207 : END IF
208 :
209 8760 : DEALLOCATE (dispersion_env)
210 :
211 : END IF
212 :
213 8921 : END SUBROUTINE qs_dispersion_release
214 :
215 0 : END MODULE qs_dispersion_types
216 :
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