(git:374b731)
Loading...
Searching...
No Matches
virial_types.F
Go to the documentation of this file.
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!> \par History
10!> - Refactoring (4.4.2007, JGH)
11!> - Revise virial components (16.10.2020, MK)
12! **************************************************************************************************
13MODULE virial_types
14
15 USE kinds, ONLY: dp
16#include "../base/base_uses.f90"
17
18 IMPLICIT NONE
19
20 PRIVATE
21
22 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'virial_types'
23
24 PUBLIC :: virial_type, virial_p_type
25
26 TYPE virial_type
27 REAL(kind=dp), DIMENSION(3, 3) :: pv_total = 0.0_dp, &
28 pv_kinetic = 0.0_dp, &
29 pv_virial = 0.0_dp, &
30 pv_xc = 0.0_dp, &
31 pv_fock_4c = 0.0_dp, &
32 pv_constraint = 0.0_dp
33 REAL(kind=dp), DIMENSION(3, 3) :: pv_overlap = 0.0_dp, &
34 pv_ekinetic = 0.0_dp, &
35 pv_ppl = 0.0_dp, &
36 pv_ppnl = 0.0_dp, &
37 pv_ecore_overlap = 0.0_dp, &
38 pv_ehartree = 0.0_dp, &
39 pv_exc = 0.0_dp, &
40 pv_exx = 0.0_dp, &
41 pv_vdw = 0.0_dp, &
42 pv_mp2 = 0.0_dp, &
43 pv_nlcc = 0.0_dp, &
44 pv_gapw = 0.0_dp, &
45 pv_lrigpw = 0.0_dp
46 LOGICAL :: pv_availability = .false., &
47 pv_calculate = .false., &
48 pv_numer = .false., &
49 pv_diagonal = .false.
50 END TYPE virial_type
51
52 TYPE virial_p_type
53 TYPE(virial_type), POINTER :: virial => null()
54 END TYPE virial_p_type
55
56 PUBLIC :: virial_set, &
57 symmetrize_virial, zero_virial
58
59CONTAINS
60
61! **************************************************************************************************
62!> \brief Symmetrize the virial components
63!> \param virial ...
64!> \version 1.0
65! **************************************************************************************************
66 SUBROUTINE symmetrize_virial(virial)
67 TYPE(virial_type), INTENT(INOUT) :: virial
68
69 INTEGER :: i, j
70
71 DO i = 1, 3
72 DO j = 1, i - 1
73 virial%pv_total(j, i) = 0.5_dp*(virial%pv_total(i, j) + virial%pv_total(j, i))
74 virial%pv_total(i, j) = virial%pv_total(j, i)
75 virial%pv_kinetic(j, i) = 0.5_dp*(virial%pv_kinetic(i, j) + virial%pv_kinetic(j, i))
76 virial%pv_kinetic(i, j) = virial%pv_kinetic(j, i)
77 virial%pv_virial(j, i) = 0.5_dp*(virial%pv_virial(i, j) + virial%pv_virial(j, i))
78 virial%pv_virial(i, j) = virial%pv_virial(j, i)
79 virial%pv_xc(j, i) = 0.5_dp*(virial%pv_xc(i, j) + virial%pv_xc(j, i))
80 virial%pv_xc(i, j) = virial%pv_xc(j, i)
81 virial%pv_fock_4c(j, i) = 0.5_dp*(virial%pv_fock_4c(i, j) + virial%pv_fock_4c(j, i))
82 virial%pv_fock_4c(i, j) = virial%pv_fock_4c(j, i)
83 virial%pv_constraint(j, i) = 0.5_dp*(virial%pv_constraint(i, j) + virial%pv_constraint(j, i))
84 virial%pv_constraint(i, j) = virial%pv_constraint(j, i)
85 ! Virial components
86 virial%pv_overlap(j, i) = 0.5_dp*(virial%pv_overlap(i, j) + virial%pv_overlap(j, i))
87 virial%pv_overlap(i, j) = virial%pv_overlap(j, i)
88 virial%pv_ekinetic(j, i) = 0.5_dp*(virial%pv_ekinetic(i, j) + virial%pv_ekinetic(j, i))
89 virial%pv_ekinetic(i, j) = virial%pv_ekinetic(j, i)
90 virial%pv_ppl(j, i) = 0.5_dp*(virial%pv_ppl(i, j) + virial%pv_ppl(j, i))
91 virial%pv_ppl(i, j) = virial%pv_ppl(j, i)
92 virial%pv_ppnl(j, i) = 0.5_dp*(virial%pv_ppnl(i, j) + virial%pv_ppnl(j, i))
93 virial%pv_ppnl(i, j) = virial%pv_ppnl(j, i)
94 virial%pv_ecore_overlap(j, i) = 0.5_dp*(virial%pv_ecore_overlap(i, j) + virial%pv_ecore_overlap(j, i))
95 virial%pv_ecore_overlap(i, j) = virial%pv_ecore_overlap(j, i)
96 virial%pv_ehartree(j, i) = 0.5_dp*(virial%pv_ehartree(i, j) + virial%pv_ehartree(j, i))
97 virial%pv_ehartree(i, j) = virial%pv_ehartree(j, i)
98 virial%pv_exc(j, i) = 0.5_dp*(virial%pv_exc(i, j) + virial%pv_exc(j, i))
99 virial%pv_exc(i, j) = virial%pv_exc(j, i)
100 virial%pv_exx(j, i) = 0.5_dp*(virial%pv_exx(i, j) + virial%pv_exx(j, i))
101 virial%pv_exx(i, j) = virial%pv_exx(j, i)
102 virial%pv_vdw(j, i) = 0.5_dp*(virial%pv_vdw(i, j) + virial%pv_vdw(j, i))
103 virial%pv_vdw(i, j) = virial%pv_vdw(j, i)
104 virial%pv_mp2(j, i) = 0.5_dp*(virial%pv_mp2(i, j) + virial%pv_mp2(j, i))
105 virial%pv_mp2(i, j) = virial%pv_mp2(j, i)
106 virial%pv_nlcc(j, i) = 0.5_dp*(virial%pv_nlcc(i, j) + virial%pv_nlcc(j, i))
107 virial%pv_nlcc(i, j) = virial%pv_nlcc(j, i)
108 virial%pv_gapw(j, i) = 0.5_dp*(virial%pv_gapw(i, j) + virial%pv_gapw(j, i))
109 virial%pv_gapw(i, j) = virial%pv_gapw(j, i)
110 virial%pv_lrigpw(j, i) = 0.5_dp*(virial%pv_lrigpw(i, j) + virial%pv_lrigpw(j, i))
111 virial%pv_lrigpw(i, j) = virial%pv_lrigpw(j, i)
112 END DO
113 END DO
114
115 END SUBROUTINE symmetrize_virial
116
117! **************************************************************************************************
118!> \brief ...
119!> \param virial ...
120!> \param reset ...
121! **************************************************************************************************
122 SUBROUTINE zero_virial(virial, reset)
123 TYPE(virial_type), INTENT(INOUT) :: virial
124 LOGICAL, INTENT(IN), OPTIONAL :: reset
125
126 LOGICAL :: my_reset
127
128 my_reset = .true.
129 IF (PRESENT(reset)) my_reset = reset
130
131 virial%pv_total = 0.0_dp
132 virial%pv_kinetic = 0.0_dp
133 virial%pv_virial = 0.0_dp
134 virial%pv_xc = 0.0_dp
135 virial%pv_fock_4c = 0.0_dp
136 virial%pv_constraint = 0.0_dp
137
138 virial%pv_overlap = 0.0_dp
139 virial%pv_ekinetic = 0.0_dp
140 virial%pv_ppl = 0.0_dp
141 virial%pv_ppnl = 0.0_dp
142 virial%pv_ecore_overlap = 0.0_dp
143 virial%pv_ehartree = 0.0_dp
144 virial%pv_exc = 0.0_dp
145 virial%pv_exx = 0.0_dp
146 virial%pv_vdw = 0.0_dp
147 virial%pv_mp2 = 0.0_dp
148 virial%pv_nlcc = 0.0_dp
149 virial%pv_gapw = 0.0_dp
150 virial%pv_lrigpw = 0.0_dp
151
152 IF (my_reset) THEN
153 virial%pv_availability = .false.
154 virial%pv_calculate = .false.
155 virial%pv_numer = .false.
156 virial%pv_diagonal = .false.
157 END IF
158
159 END SUBROUTINE zero_virial
160
161! **************************************************************************************************
162!> \brief ...
163!> \param virial ...
164!> \param pv_total ...
165!> \param pv_kinetic ...
166!> \param pv_virial ...
167!> \param pv_xc ...
168!> \param pv_fock_4c ...
169!> \param pv_constraint ...
170!> \param pv_overlap ...
171!> \param pv_ekinetic ...
172!> \param pv_ppl ...
173!> \param pv_ppnl ...
174!> \param pv_ecore_overlap ...
175!> \param pv_ehartree ...
176!> \param pv_exc ...
177!> \param pv_exx ...
178!> \param pv_vdw ...
179!> \param pv_mp2 ...
180!> \param pv_nlcc ...
181!> \param pv_gapw ...
182!> \param pv_lrigpw ...
183!> \param pv_availability ...
184!> \param pv_calculate ...
185!> \param pv_numer ...
186!> \param pv_diagonal ...
187! **************************************************************************************************
188 SUBROUTINE virial_set(virial, pv_total, pv_kinetic, pv_virial, pv_xc, pv_fock_4c, pv_constraint, &
189 pv_overlap, pv_ekinetic, pv_ppl, pv_ppnl, pv_ecore_overlap, pv_ehartree, &
190 pv_exc, pv_exx, pv_vdw, pv_mp2, pv_nlcc, pv_gapw, pv_lrigpw, &
191 pv_availability, pv_calculate, pv_numer, pv_diagonal)
192
193 TYPE(virial_type), INTENT(INOUT) :: virial
194 REAL(kind=dp), DIMENSION(3, 3), OPTIONAL :: pv_total, pv_kinetic, pv_virial, pv_xc, &
195 pv_fock_4c, pv_constraint, pv_overlap, pv_ekinetic, pv_ppl, pv_ppnl, pv_ecore_overlap, &
196 pv_ehartree, pv_exc, pv_exx, pv_vdw, pv_mp2, pv_nlcc, pv_gapw, pv_lrigpw
197 LOGICAL, OPTIONAL :: pv_availability, pv_calculate, pv_numer, &
198 pv_diagonal
199
200 IF (PRESENT(pv_total)) virial%pv_total = pv_total
201 IF (PRESENT(pv_kinetic)) virial%pv_kinetic = pv_kinetic
202 IF (PRESENT(pv_virial)) virial%pv_virial = pv_virial
203 IF (PRESENT(pv_xc)) virial%pv_xc = pv_xc
204 IF (PRESENT(pv_fock_4c)) virial%pv_fock_4c = pv_fock_4c
205 IF (PRESENT(pv_constraint)) virial%pv_constraint = pv_constraint
206
207 IF (PRESENT(pv_overlap)) virial%pv_overlap = pv_overlap
208 IF (PRESENT(pv_ekinetic)) virial%pv_ekinetic = pv_ekinetic
209 IF (PRESENT(pv_ppl)) virial%pv_ppl = pv_ppl
210 IF (PRESENT(pv_ppnl)) virial%pv_ppnl = pv_ppnl
211 IF (PRESENT(pv_ecore_overlap)) virial%pv_ecore_overlap = pv_ecore_overlap
212 IF (PRESENT(pv_ehartree)) virial%pv_ehartree = pv_ehartree
213 IF (PRESENT(pv_exc)) virial%pv_exc = pv_exc
214 IF (PRESENT(pv_exx)) virial%pv_exx = pv_exx
215 IF (PRESENT(pv_vdw)) virial%pv_vdw = pv_vdw
216 IF (PRESENT(pv_mp2)) virial%pv_mp2 = pv_mp2
217 IF (PRESENT(pv_nlcc)) virial%pv_nlcc = pv_nlcc
218 IF (PRESENT(pv_gapw)) virial%pv_gapw = pv_gapw
219 IF (PRESENT(pv_lrigpw)) virial%pv_lrigpw = pv_lrigpw
220
221 IF (PRESENT(pv_availability)) virial%pv_availability = pv_availability
222 IF (PRESENT(pv_calculate)) virial%pv_calculate = pv_calculate
223 IF (PRESENT(pv_numer)) virial%pv_numer = pv_numer
224 IF (PRESENT(pv_diagonal)) virial%pv_diagonal = pv_diagonal
225
226 END SUBROUTINE virial_set
227
228END MODULE virial_types
kinds
Defines the basic variable types.
Definition kinds.F:23
kinds::dp
integer, parameter, public dp
Definition kinds.F:34
virial_types
Definition virial_types.F:13
virial_types::zero_virial
subroutine, public zero_virial(virial, reset)
...
Definition virial_types.F:123
virial_types::virial_set
subroutine, public virial_set(virial, pv_total, pv_kinetic, pv_virial, pv_xc, pv_fock_4c, pv_constraint, pv_overlap, pv_ekinetic, pv_ppl, pv_ppnl, pv_ecore_overlap, pv_ehartree, pv_exc, pv_exx, pv_vdw, pv_mp2, pv_nlcc, pv_gapw, pv_lrigpw, pv_availability, pv_calculate, pv_numer, pv_diagonal)
...
Definition virial_types.F:192
virial_types::symmetrize_virial
subroutine, public symmetrize_virial(virial)
Symmetrize the virial components.
Definition virial_types.F:67
virial_types::virial_p_type
Definition virial_types.F:52
virial_types::virial_type
Definition virial_types.F:26