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_string_length,&
17 : dp
18 : USE qs_neighbor_list_types, ONLY: neighbor_list_set_p_type,&
19 : release_neighbor_list_sets
20 : #include "./base/base_uses.f90"
21 :
22 : IMPLICIT NONE
23 :
24 : PRIVATE
25 :
26 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_dispersion_types'
27 :
28 : ! **************************************************************************************************
29 : INTEGER, PARAMETER :: dftd2_pp = 1
30 : INTEGER, PARAMETER :: dftd3_pp = 2
31 : INTEGER, PARAMETER :: dftd4_pp = 3
32 :
33 : TYPE qs_dispersion_type
34 : INTEGER :: TYPE = -1
35 : INTEGER :: pp_type = -1
36 : INTEGER :: nl_type = -1
37 : CHARACTER(LEN=default_string_length) :: ref_functional = ""
38 : REAL(KIND=dp) :: scaling = -1.0_dp
39 : REAL(KIND=dp) :: rc_disp = -1.0_dp
40 : REAL(KIND=dp) :: rc_d4 = -1.0_dp
41 : REAL(KIND=dp) :: rc_cn = -1.0_dp
42 : REAL(KIND=dp) :: exp_pre = -1.0_dp
43 : TYPE(section_vals_type), POINTER :: dftd_section => NULL()
44 : LOGICAL :: verbose = .FALSE. !extended output
45 : CHARACTER(LEN=default_string_length) :: parameter_file_name = ""
46 : CHARACTER(LEN=default_string_length) :: kernel_file_name = ""
47 : !charges
48 : LOGICAL :: ext_charges = .FALSE.
49 : REAL(KIND=dp), DIMENSION(:), POINTER :: charges => NULL() !charges for D4
50 : REAL(KIND=dp), DIMENSION(:), POINTER :: dcharges => NULL() !derivatives of D4 energy wrt charges
51 : TYPE(eeq_solver_type) :: eeq_sparam ! parameters for EEQ solver
52 : !DFT-D3 global parameters
53 : INTEGER :: max_elem = -1 !elements parametrized
54 : INTEGER :: maxc = -1 !max coordination number references per element
55 : REAL(KIND=dp) :: k1 = -1.0_dp, k2 = -1.0_dp, k3 = -1.0_dp !ad hoc parameters
56 : REAL(KIND=dp) :: alp = -1.0_dp !ad hoc parameters
57 : REAL(KIND=dp) :: s6 = -1.0_dp, s8 = -1.0_dp, sr6 = -1.0_dp !scaling parameters
58 : REAL(KIND=dp) :: a1 = -1.0_dp, a2 = -1.0_dp !BJ scaling parameters
59 : REAL(KIND=dp) :: eps_cn = -1.0_dp
60 : LOGICAL :: d4_reference_code = .FALSE. !Use D4 calculation from ext. library
61 : LOGICAL :: d4_debug = .FALSE. !Output debug information for D4
62 : LOGICAL :: doabc = .FALSE. !neglect C9 terms
63 : LOGICAL :: c9cnst = .FALSE. !use constant c9 terms
64 : LOGICAL :: lrc = .FALSE. !calculate a long range correction
65 : LOGICAL :: srb = .FALSE. !calculate a short range bond correction
66 : REAL(KIND=dp), DIMENSION(4) :: srb_params = -1.0_dp ! parameters for SRB (s,g,t1,t2)
67 : REAL(KIND=dp) :: s9 = -1.0_dp !scale the many-body dispersion energy (default=1.0), dftd4
68 : TYPE(neighbor_list_set_p_type), &
69 : DIMENSION(:), POINTER :: sab_vdw => NULL(), sab_cn => NULL() ! neighborlists for pair interactions
70 : REAL(KIND=dp), DIMENSION(:, :, :, :, :), POINTER &
71 : :: c6ab => NULL()
72 : INTEGER, DIMENSION(:), POINTER :: maxci => NULL()
73 : REAL(KIND=dp), DIMENSION(:, :), POINTER :: r0ab => NULL()
74 : REAL(KIND=dp), DIMENSION(:), POINTER :: rcov => NULL() !covalent radii
75 : REAL(KIND=dp), DIMENSION(:), POINTER :: eneg => NULL() !electronegativity
76 : REAL(KIND=dp), DIMENSION(:), POINTER :: r2r4 => NULL() !atomic <r^2>/<r^4> values
77 : INTEGER :: cnfun = 1 ! CN function to be used
78 : REAL(KIND=dp), DIMENSION(:), POINTER :: cn => NULL()
79 : TYPE(cn_kind_list), DIMENSION(:), POINTER :: cnkind => NULL()
80 : TYPE(cn_atom_list), DIMENSION(:), POINTER :: cnlist => NULL()
81 : ! KG molecular corrections
82 : LOGICAL :: domol = .FALSE.
83 : REAL(KIND=dp) :: kgc8 = -1.0_dp !s8 scaling parameter
84 : !vdW-DF variables
85 : REAL(KIND=dp) :: pw_cutoff = -1.0_dp
86 : !parameters for the rVV10 functional
87 : REAL(KIND=dp) :: b_value = -1.0_dp, c_value = -1.0_dp, scale_rvv10 = -1.0_dp
88 : INTEGER :: nqs = -1, nr_points = -1
89 : !! The number of q points and radial points
90 : !! used in generating the kernel phi(q1*r, q2*r)
91 : !! (see DION 14-16 and SOLER 3)
92 : REAL(KIND=dp) :: r_max = -1.0_dp, q_cut = -1.0_dp, q_min = -1.0_dp, dk = -1.0_dp
93 : !! The maximum value of r, the maximum and minimum
94 : !! values of q and the k-space spacing of grid points.
95 : !! Note that, during a vdW run, values of q0 found
96 : !! larger than q_cut will be saturated (SOLER 6-7) to
97 : !! q_cut
98 : REAL(KIND=dp), DIMENSION(:), POINTER :: q_mesh => NULL() !! The values of all the q points used
99 : REAL(KIND=dp), DIMENSION(:, :, :), POINTER &
100 : :: kernel => NULL() !! A matrix holding the Fourier transformed kernel function
101 : !! for each pair of q values. The ordering is
102 : !! kernel(k_point, q1_value, q2_value)
103 : REAL(KIND=dp), DIMENSION(:, :, :), POINTER &
104 : :: d2phi_dk2 => NULL() !! A matrix holding the second derivatives of the above
105 : !! kernel matrix at each of the q points. Stored as
106 : !! d2phi_dk2(k_point, q1_value, q2_value)
107 : REAL(KIND=dp), DIMENSION(:, :), POINTER :: d2y_dx2 => NULL() !! 2nd derivatives of q_mesh for interpolation
108 : INTEGER, DIMENSION(:, :), POINTER :: d3_exclude_pair => NULL()
109 : INTEGER :: nd3_exclude_pair = -1
110 : END TYPE qs_dispersion_type
111 :
112 : TYPE qs_atom_dispersion_type
113 : INTEGER :: TYPE = -1
114 : LOGICAL :: defined = .FALSE.
115 : REAL(KIND=dp) :: vdw_radii = -1.0_dp !van der Waals radii
116 : REAL(KIND=dp) :: c6 = -1.0_dp !c6 coefficients
117 : END TYPE qs_atom_dispersion_type
118 :
119 : TYPE cn_kind_list
120 : REAL(KIND=dp) :: cnum = -1.0_dp
121 : INTEGER :: kind = -1
122 : END TYPE cn_kind_list
123 : TYPE cn_atom_list
124 : REAL(KIND=dp) :: cnum = -1.0_dp
125 : INTEGER :: natom = -1
126 : INTEGER, DIMENSION(:), POINTER :: atom => NULL()
127 : END TYPE cn_atom_list
128 :
129 : ! **************************************************************************************************
130 :
131 : PUBLIC :: qs_atom_dispersion_type, qs_dispersion_type
132 : PUBLIC :: dftd2_pp, dftd3_pp, dftd4_pp
133 : PUBLIC :: qs_dispersion_release
134 :
135 : ! **************************************************************************************************
136 : CONTAINS
137 : ! **************************************************************************************************
138 : !> \brief ...
139 : !> \param dispersion_env ...
140 : ! **************************************************************************************************
141 7705 : SUBROUTINE qs_dispersion_release(dispersion_env)
142 :
143 : TYPE(qs_dispersion_type), POINTER :: dispersion_env
144 :
145 : INTEGER :: i
146 :
147 7705 : IF (ASSOCIATED(dispersion_env)) THEN
148 : ! DFT-D3 arrays
149 7656 : IF (ASSOCIATED(dispersion_env%maxci)) THEN
150 1058 : DEALLOCATE (dispersion_env%maxci)
151 : END IF
152 7656 : IF (ASSOCIATED(dispersion_env%c6ab)) THEN
153 392 : DEALLOCATE (dispersion_env%c6ab)
154 : END IF
155 7656 : IF (ASSOCIATED(dispersion_env%r0ab)) THEN
156 392 : DEALLOCATE (dispersion_env%r0ab)
157 : END IF
158 7656 : IF (ASSOCIATED(dispersion_env%rcov)) THEN
159 1114 : DEALLOCATE (dispersion_env%rcov)
160 : END IF
161 7656 : IF (ASSOCIATED(dispersion_env%eneg)) THEN
162 1058 : DEALLOCATE (dispersion_env%eneg)
163 : END IF
164 7656 : IF (ASSOCIATED(dispersion_env%r2r4)) THEN
165 392 : DEALLOCATE (dispersion_env%r2r4)
166 : END IF
167 7656 : IF (ASSOCIATED(dispersion_env%cn)) THEN
168 1058 : DEALLOCATE (dispersion_env%cn)
169 : END IF
170 7656 : IF (ASSOCIATED(dispersion_env%cnkind)) THEN
171 6 : DEALLOCATE (dispersion_env%cnkind)
172 : END IF
173 7656 : IF (ASSOCIATED(dispersion_env%cnlist)) THEN
174 6 : DO i = 1, SIZE(dispersion_env%cnlist)
175 6 : DEALLOCATE (dispersion_env%cnlist(i)%atom)
176 : END DO
177 2 : DEALLOCATE (dispersion_env%cnlist)
178 : END IF
179 : ! vdD-DF
180 7656 : IF (ASSOCIATED(dispersion_env%q_mesh)) THEN
181 46 : DEALLOCATE (dispersion_env%q_mesh)
182 : END IF
183 7656 : IF (ASSOCIATED(dispersion_env%kernel)) THEN
184 46 : DEALLOCATE (dispersion_env%kernel)
185 : END IF
186 7656 : IF (ASSOCIATED(dispersion_env%d2phi_dk2)) THEN
187 46 : DEALLOCATE (dispersion_env%d2phi_dk2)
188 : END IF
189 7656 : IF (ASSOCIATED(dispersion_env%d2y_dx2)) THEN
190 46 : DEALLOCATE (dispersion_env%d2y_dx2)
191 : END IF
192 7656 : IF (ASSOCIATED(dispersion_env%d3_exclude_pair)) THEN
193 2 : DEALLOCATE (dispersion_env%d3_exclude_pair)
194 : END IF
195 : ! neighborlists
196 7656 : CALL release_neighbor_list_sets(dispersion_env%sab_vdw)
197 7656 : CALL release_neighbor_list_sets(dispersion_env%sab_cn)
198 : ! charges
199 7656 : IF (ASSOCIATED(dispersion_env%charges)) THEN
200 640 : DEALLOCATE (dispersion_env%charges)
201 : END IF
202 7656 : IF (ASSOCIATED(dispersion_env%dcharges)) THEN
203 12 : DEALLOCATE (dispersion_env%dcharges)
204 : END IF
205 :
206 7656 : DEALLOCATE (dispersion_env)
207 :
208 : END IF
209 :
210 7705 : END SUBROUTINE qs_dispersion_release
211 :
212 0 : END MODULE qs_dispersion_types
213 :
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