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 disperson types for DFT calculations
10 : !> \author JGH (20.10.2008)
11 : ! **************************************************************************************************
12 : MODULE qs_dispersion_types
13 :
14 : USE input_section_types, ONLY: section_vals_type
15 : USE kinds, ONLY: default_string_length,&
16 : dp
17 : USE qs_neighbor_list_types, ONLY: neighbor_list_set_p_type,&
18 : release_neighbor_list_sets
19 : #include "./base/base_uses.f90"
20 :
21 : IMPLICIT NONE
22 :
23 : PRIVATE
24 :
25 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_dispersion_types'
26 :
27 : ! **************************************************************************************************
28 : INTEGER, PARAMETER :: dftd2_pp = 1
29 : INTEGER, PARAMETER :: dftd3_pp = 2
30 :
31 : TYPE qs_dispersion_type
32 : INTEGER :: TYPE
33 : INTEGER :: pp_type
34 : INTEGER :: nl_type
35 : CHARACTER(LEN=default_string_length) :: ref_functional
36 : REAL(KIND=dp) :: scaling
37 : REAL(KIND=dp) :: rc_disp
38 : REAL(KIND=dp) :: exp_pre
39 : TYPE(section_vals_type), POINTER :: dftd_section
40 : LOGICAL :: verbose !extended output
41 : CHARACTER(LEN=default_string_length) :: parameter_file_name
42 : CHARACTER(LEN=default_string_length) :: kernel_file_name
43 : !DFT-D3 global parameters
44 : INTEGER :: max_elem !elements parametrized
45 : INTEGER :: maxc !max coordination number references per element
46 : REAL(KIND=dp) :: k1, k2, k3 !ad hoc parameters
47 : REAL(KIND=dp) :: alp !ad hoc parameters
48 : REAL(KIND=dp) :: s6, s8, sr6 !scaling parameters
49 : REAL(KIND=dp) :: a1, a2 !BJ scaling parameters
50 : REAL(KIND=dp) :: eps_cn
51 : LOGICAL :: doabc !neglect C9 terms
52 : LOGICAL :: c9cnst !use constant c9 terms
53 : LOGICAL :: lrc !calculate a long range correction
54 : LOGICAL :: srb !calculate a short range bond correction
55 : REAL(KIND=dp), DIMENSION(4) :: srb_params ! parameters for SRB (s,g,t1,t2)
56 : TYPE(neighbor_list_set_p_type), &
57 : DIMENSION(:), POINTER :: sab_vdw, sab_cn ! neighborlists for pair interactions
58 : REAL(KIND=dp), DIMENSION(:, :, :, :, :), POINTER &
59 : :: c6ab
60 : INTEGER, DIMENSION(:), POINTER :: maxci
61 : REAL(KIND=dp), DIMENSION(:, :), POINTER :: r0ab
62 : REAL(KIND=dp), DIMENSION(:), POINTER :: rcov !covalent radii
63 : REAL(KIND=dp), DIMENSION(:), POINTER :: r2r4 !atomic <r^2>/<r^4> values
64 : REAL(KIND=dp), DIMENSION(:), POINTER :: cn !coordination numbers (defaults)
65 : TYPE(cn_kind_list), DIMENSION(:), POINTER &
66 : :: cnkind
67 : TYPE(cn_atom_list), DIMENSION(:), POINTER &
68 : :: cnlist
69 : ! KG molecular corrections
70 : LOGICAL :: domol
71 : REAL(KIND=dp) :: kgc8 !s8 scaling parameter
72 : !vdW-DF variables
73 : REAL(KIND=dp) :: pw_cutoff
74 : REAL(KIND=dp) :: b_value, c_value, scale_rvv10 !parameters for the rVV10 functional
75 : INTEGER :: nqs, nr_points
76 : !! The number of q points and radial points
77 : !! used in generating the kernel phi(q1*r, q2*r)
78 : !! (see DION 14-16 and SOLER 3)
79 : REAL(KIND=dp) :: r_max, q_cut, q_min, dk
80 : !! The maximum value of r, the maximum and minimum
81 : !! values of q and the k-space spacing of grid points.
82 : !! Note that, during a vdW run, values of q0 found
83 : !! larger than q_cut will be saturated (SOLER 6-7) to
84 : !! q_cut
85 : REAL(KIND=dp), DIMENSION(:), POINTER :: q_mesh !! The values of all the q points used
86 : REAL(KIND=dp), DIMENSION(:, :, :), POINTER &
87 : :: kernel !! A matrix holding the Fourier transformed kernel function
88 : !! for each pair of q values. The ordering is
89 : !! kernel(k_point, q1_value, q2_value)
90 : REAL(KIND=dp), DIMENSION(:, :, :), POINTER &
91 : :: d2phi_dk2 !! A matrix holding the second derivatives of the above
92 : !! kernel matrix at each of the q points. Stored as
93 : !! d2phi_dk2(k_point, q1_value, q2_value)
94 : REAL(KIND=dp), DIMENSION(:, :), POINTER :: d2y_dx2 !! 2nd derivatives of q_mesh for interpolation
95 : INTEGER, DIMENSION(:, :), POINTER :: d3_exclude_pair
96 : INTEGER :: nd3_exclude_pair
97 : END TYPE qs_dispersion_type
98 :
99 : TYPE qs_atom_dispersion_type
100 : INTEGER :: TYPE
101 : LOGICAL :: defined
102 : REAL(KIND=dp) :: vdw_radii !van der Waals radii
103 : REAL(KIND=dp) :: c6 !c6 coefficients
104 : END TYPE qs_atom_dispersion_type
105 :
106 : TYPE cn_kind_list
107 : REAL(KIND=dp) :: cnum
108 : INTEGER :: kind
109 : END TYPE cn_kind_list
110 : TYPE cn_atom_list
111 : REAL(KIND=dp) :: cnum
112 : INTEGER :: natom
113 : INTEGER, DIMENSION(:), POINTER :: atom
114 : END TYPE cn_atom_list
115 :
116 : ! **************************************************************************************************
117 :
118 : PUBLIC :: qs_atom_dispersion_type, qs_dispersion_type
119 : PUBLIC :: dftd2_pp, dftd3_pp
120 : PUBLIC :: qs_dispersion_release
121 :
122 : ! **************************************************************************************************
123 : CONTAINS
124 : ! **************************************************************************************************
125 : !> \brief ...
126 : !> \param dispersion_env ...
127 : ! **************************************************************************************************
128 6805 : SUBROUTINE qs_dispersion_release(dispersion_env)
129 :
130 : TYPE(qs_dispersion_type), POINTER :: dispersion_env
131 :
132 : INTEGER :: i
133 :
134 6805 : IF (ASSOCIATED(dispersion_env)) THEN
135 6782 : IF (ASSOCIATED(dispersion_env%maxci)) THEN
136 : ! DFT-D3 arrays
137 324 : DEALLOCATE (dispersion_env%maxci)
138 324 : DEALLOCATE (dispersion_env%c6ab)
139 324 : DEALLOCATE (dispersion_env%r0ab)
140 324 : DEALLOCATE (dispersion_env%rcov)
141 324 : DEALLOCATE (dispersion_env%r2r4)
142 324 : DEALLOCATE (dispersion_env%cn)
143 324 : IF (ASSOCIATED(dispersion_env%cnkind)) THEN
144 6 : DEALLOCATE (dispersion_env%cnkind)
145 : END IF
146 324 : IF (ASSOCIATED(dispersion_env%cnlist)) THEN
147 6 : DO i = 1, SIZE(dispersion_env%cnlist)
148 6 : DEALLOCATE (dispersion_env%cnlist(i)%atom)
149 : END DO
150 2 : DEALLOCATE (dispersion_env%cnlist)
151 : END IF
152 : END IF
153 : ! vdD-DF
154 6782 : IF (ASSOCIATED(dispersion_env%q_mesh)) THEN
155 46 : DEALLOCATE (dispersion_env%q_mesh)
156 : END IF
157 6782 : IF (ASSOCIATED(dispersion_env%kernel)) THEN
158 46 : DEALLOCATE (dispersion_env%kernel)
159 : END IF
160 6782 : IF (ASSOCIATED(dispersion_env%d2phi_dk2)) THEN
161 46 : DEALLOCATE (dispersion_env%d2phi_dk2)
162 : END IF
163 6782 : IF (ASSOCIATED(dispersion_env%d2y_dx2)) THEN
164 46 : DEALLOCATE (dispersion_env%d2y_dx2)
165 : END IF
166 6782 : IF (ASSOCIATED(dispersion_env%d3_exclude_pair)) THEN
167 2 : DEALLOCATE (dispersion_env%d3_exclude_pair)
168 : END IF
169 : ! neighborlists
170 6782 : CALL release_neighbor_list_sets(dispersion_env%sab_vdw)
171 6782 : CALL release_neighbor_list_sets(dispersion_env%sab_cn)
172 :
173 6782 : DEALLOCATE (dispersion_env)
174 :
175 : END IF
176 :
177 6805 : END SUBROUTINE qs_dispersion_release
178 :
179 0 : END MODULE qs_dispersion_types
180 :
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