-
Notifications
You must be signed in to change notification settings - Fork 1
/
qs_dispersion_d2.F
251 lines (212 loc) · 11.6 KB
/
qs_dispersion_d2.F
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189
190
191
192
193
194
195
196
197
198
199
200
201
202
203
204
205
206
207
208
209
210
211
212
213
214
215
216
217
218
219
220
221
222
223
224
225
226
227
228
229
230
231
232
233
234
235
236
237
238
239
240
241
242
243
244
245
246
247
248
249
250
251
!--------------------------------------------------------------------------------------------------!
! CP2K: A general program to perform molecular dynamics simulations !
! Copyright 2000-2024 CP2K developers group <https://cp2k.org> !
! !
! SPDX-License-Identifier: GPL-2.0-or-later !
!--------------------------------------------------------------------------------------------------!
! **************************************************************************************************
!> \brief Calculation of D2 dispersion
!> \author JGH
! **************************************************************************************************
MODULE qs_dispersion_d2
USE atomic_kind_types, ONLY: atomic_kind_type,&
get_atomic_kind,&
get_atomic_kind_set
USE atprop_types, ONLY: atprop_array_init,&
atprop_type
USE cell_types, ONLY: cell_type
USE kinds, ONLY: dp
USE physcon, ONLY: bohr,&
kjmol
USE qs_dispersion_types, ONLY: qs_atom_dispersion_type,&
qs_dispersion_type
USE qs_environment_types, ONLY: get_qs_env,&
qs_environment_type
USE qs_force_types, ONLY: qs_force_type
USE qs_kind_types, ONLY: get_qs_kind,&
qs_kind_type
USE qs_neighbor_list_types, ONLY: get_iterator_info,&
neighbor_list_iterate,&
neighbor_list_iterator_create,&
neighbor_list_iterator_p_type,&
neighbor_list_iterator_release,&
neighbor_list_set_p_type
USE virial_methods, ONLY: virial_pair_force
USE virial_types, ONLY: virial_type
#include "./base/base_uses.f90"
IMPLICIT NONE
PRIVATE
CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_dispersion_d2'
PUBLIC :: calculate_dispersion_d2_pairpot, dftd2_param
! **************************************************************************************************
CONTAINS
! **************************************************************************************************
!> \brief ...
!> \param qs_env ...
!> \param dispersion_env ...
!> \param evdw ...
!> \param calculate_forces ...
!> \param atevdw ...
! **************************************************************************************************
SUBROUTINE calculate_dispersion_d2_pairpot(qs_env, dispersion_env, evdw, calculate_forces, atevdw)
TYPE(qs_environment_type), POINTER :: qs_env
TYPE(qs_dispersion_type), POINTER :: dispersion_env
REAL(KIND=dp), INTENT(OUT) :: evdw
LOGICAL, INTENT(IN) :: calculate_forces
REAL(KIND=dp), DIMENSION(:), OPTIONAL :: atevdw
CHARACTER(LEN=*), PARAMETER :: routineN = 'calculate_dispersion_d2_pairpot'
INTEGER :: atom_a, atom_b, handle, iatom, ikind, &
jatom, jkind, mepos, natom, nkind, &
num_pe, za, zb
INTEGER, ALLOCATABLE, DIMENSION(:) :: atom_of_kind, atomnumber, kind_of
LOGICAL :: atenergy, atex, floating_a, ghost_a, &
use_virial
LOGICAL, ALLOCATABLE, DIMENSION(:) :: dodisp, floating, ghost
REAL(KIND=dp) :: c6, dd, devdw, dfdmp, dr, er, fac, fdmp, &
rcc, rcut, s6, xp
REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: c6d2, radd2
REAL(KIND=dp), DIMENSION(3) :: fdij, rij
REAL(KIND=dp), DIMENSION(3, 3) :: pv_virial_thread
REAL(KIND=dp), DIMENSION(:), POINTER :: atener
TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
TYPE(atprop_type), POINTER :: atprop
TYPE(cell_type), POINTER :: cell
TYPE(neighbor_list_iterator_p_type), &
DIMENSION(:), POINTER :: nl_iterator
TYPE(neighbor_list_set_p_type), DIMENSION(:), &
POINTER :: sab_vdw
TYPE(qs_atom_dispersion_type), POINTER :: disp_a
TYPE(qs_force_type), DIMENSION(:), POINTER :: force
TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
TYPE(virial_type), POINTER :: virial
CALL timeset(routineN, handle)
evdw = 0._dp
NULLIFY (atomic_kind_set, qs_kind_set, sab_vdw)
CALL get_qs_env(qs_env=qs_env, nkind=nkind, natom=natom, atomic_kind_set=atomic_kind_set, &
qs_kind_set=qs_kind_set, cell=cell, virial=virial, atprop=atprop)
! atomic energy and stress arrays
atenergy = atprop%energy
IF (atenergy) THEN
CALL atprop_array_init(atprop%atevdw, natom)
atener => atprop%atevdw
END IF
! external atomic energy
atex = .FALSE.
IF (PRESENT(atevdw)) THEN
atex = .TRUE.
END IF
NULLIFY (force)
CALL get_qs_env(qs_env=qs_env, force=force)
CALL get_atomic_kind_set(atomic_kind_set, atom_of_kind=atom_of_kind, kind_of=kind_of)
use_virial = virial%pv_availability .AND. (.NOT. virial%pv_numer)
pv_virial_thread(:, :) = 0._dp
ALLOCATE (dodisp(nkind), ghost(nkind), floating(nkind), atomnumber(nkind), c6d2(nkind), radd2(nkind))
DO ikind = 1, nkind
CALL get_atomic_kind(atomic_kind_set(ikind), z=za)
CALL get_qs_kind(qs_kind_set(ikind), dispersion=disp_a, ghost=ghost_a, floating=floating_a)
dodisp(ikind) = disp_a%defined
ghost(ikind) = ghost_a
floating(ikind) = floating_a
atomnumber(ikind) = za
c6d2(ikind) = disp_a%c6
radd2(ikind) = disp_a%vdw_radii
END DO
rcut = 2._dp*dispersion_env%rc_disp
s6 = dispersion_env%scaling
dd = dispersion_env%exp_pre
sab_vdw => dispersion_env%sab_vdw
num_pe = 1
CALL neighbor_list_iterator_create(nl_iterator, sab_vdw, nthread=num_pe)
mepos = 0
DO WHILE (neighbor_list_iterate(nl_iterator, mepos=mepos) == 0)
CALL get_iterator_info(nl_iterator, mepos=mepos, ikind=ikind, jkind=jkind, iatom=iatom, jatom=jatom, r=rij)
IF (ghost(ikind) .OR. ghost(jkind) .OR. floating(ikind) .OR. floating(jkind)) CYCLE
IF (.NOT. (dodisp(ikind) .AND. dodisp(jkind))) CYCLE
za = atomnumber(ikind)
zb = atomnumber(jkind)
! vdW potential
dr = SQRT(SUM(rij(:)**2))
IF (dr <= rcut) THEN
fac = 1._dp
IF (iatom == jatom) fac = 0.5_dp
IF (dr > 0.001_dp) THEN
c6 = SQRT(c6d2(ikind)*c6d2(jkind))
rcc = radd2(ikind) + radd2(jkind)
er = EXP(-dd*(dr/rcc - 1._dp))
fdmp = 1._dp/(1._dp + er)
xp = s6*c6/dr**6
evdw = evdw - xp*fdmp*fac
IF (calculate_forces) THEN
dfdmp = dd/rcc*er*fdmp*fdmp
devdw = -xp*(-6._dp*fdmp/dr + dfdmp)
fdij(:) = devdw*rij(:)/dr*fac
atom_a = atom_of_kind(iatom)
atom_b = atom_of_kind(jatom)
force(ikind)%dispersion(:, atom_a) = force(ikind)%dispersion(:, atom_a) - fdij(:)
force(jkind)%dispersion(:, atom_b) = force(jkind)%dispersion(:, atom_b) + fdij(:)
IF (use_virial) THEN
CALL virial_pair_force(pv_virial_thread, -1._dp, fdij, rij)
END IF
END IF
IF (atenergy) THEN
atener(iatom) = atener(iatom) - 0.5_dp*xp*fdmp*fac
atener(jatom) = atener(jatom) - 0.5_dp*xp*fdmp*fac
END IF
IF (atex) THEN
atevdw(iatom) = atevdw(iatom) - 0.5_dp*xp*fdmp*fac
atevdw(jatom) = atevdw(jatom) - 0.5_dp*xp*fdmp*fac
END IF
END IF
END IF
END DO
virial%pv_virial = virial%pv_virial + pv_virial_thread
CALL neighbor_list_iterator_release(nl_iterator)
DEALLOCATE (dodisp, ghost, floating, atomnumber, radd2, c6d2)
CALL timestop(handle)
END SUBROUTINE calculate_dispersion_d2_pairpot
! **************************************************************************************************
!> \brief ...
!> \param z ...
!> \param c6 ...
!> \param r ...
!> \param found ...
! **************************************************************************************************
SUBROUTINE dftd2_param(z, c6, r, found)
INTEGER, INTENT(in) :: z
REAL(KIND=dp), INTENT(inout) :: c6, r
LOGICAL, INTENT(inout) :: found
REAL(KIND=dp), DIMENSION(54), PARAMETER :: c6val = (/0.14_dp, 0.08_dp, 1.61_dp, 1.61_dp, &
3.13_dp, 1.75_dp, 1.23_dp, 0.70_dp, 0.75_dp, 0.63_dp, 5.71_dp, 5.71_dp, 10.79_dp, 9.23_dp,&
7.84_dp, 5.57_dp, 5.07_dp, 4.61_dp, 10.80_dp, 10.80_dp, 10.80_dp, 10.80_dp, 10.80_dp, &
10.80_dp, 10.80_dp, 10.80_dp, 10.80_dp, 10.80_dp, 10.80_dp, 10.80_dp, 16.99_dp, 17.10_dp, &
16.37_dp, 12.64_dp, 12.47_dp, 12.01_dp, 24.67_dp, 24.67_dp, 24.67_dp, 24.67_dp, 24.67_dp, &
24.67_dp, 24.67_dp, 24.67_dp, 24.67_dp, 24.67_dp, 24.67_dp, 24.67_dp, 37.32_dp, 38.71_dp, &
38.44_dp, 31.74_dp, 31.50_dp, 29.99_dp/)
REAL(KIND=dp), DIMENSION(54), PARAMETER :: rval = (/1.001_dp, 1.012_dp, 0.825_dp, 1.408_dp, &
1.485_dp, 1.452_dp, 1.397_dp, 1.342_dp, 1.287_dp, 1.243_dp, 1.144_dp, 1.364_dp, 1.639_dp, &
1.716_dp, 1.705_dp, 1.683_dp, 1.639_dp, 1.595_dp, 1.485_dp, 1.474_dp, 1.562_dp, 1.562_dp, &
1.562_dp, 1.562_dp, 1.562_dp, 1.562_dp, 1.562_dp, 1.562_dp, 1.562_dp, 1.562_dp, 1.650_dp, &
1.727_dp, 1.760_dp, 1.771_dp, 1.749_dp, 1.727_dp, 1.628_dp, 1.606_dp, 1.639_dp, 1.639_dp, &
1.639_dp, 1.639_dp, 1.639_dp, 1.639_dp, 1.639_dp, 1.639_dp, 1.639_dp, 1.639_dp, 1.672_dp, &
1.804_dp, 1.881_dp, 1.892_dp, 1.892_dp, 1.881_dp/)
!
! GRIMME DISPERSION PARAMETERS
! Stefan Grimme, Semiempirical GGA-Type Density Functional Constructed
! with a Long-Range Dispersion Correction, J. Comp. Chem. 27: 1787-1799 (2006)
! doi:10.1002/jcc.20495
!
! Conversion factor [Jnm^6mol^-1] -> [a.u.] : 17.34527758021901
! Conversion factor [A] -> [a.u.] : 1.889726132885643
!
! C6 values in [Jnm^6/mol]
! vdW radii [A]
IF (z > 0 .AND. z <= 54) THEN
found = .TRUE.
c6 = c6val(z)*1000._dp*bohr**6/kjmol
r = rval(z)*bohr
ELSE
found = .FALSE.
END IF
END SUBROUTINE dftd2_param
! **************************************************************************************************
END MODULE qs_dispersion_d2