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 Split md_ener module from md_environment_type
10 : !> \author Teodoro Laino [tlaino] - 03.2008 - University of Zurich
11 : ! **************************************************************************************************
12 : MODULE md_ener_types
13 :
14 : USE kinds, ONLY: dp
15 : #include "../base/base_uses.f90"
16 :
17 : IMPLICIT NONE
18 :
19 : PRIVATE
20 :
21 : ! **************************************************************************************************
22 : TYPE md_ener_type
23 : INTEGER :: nfree = 0, nfree_shell = 0
24 : REAL(KIND=dp) :: constant = 0.0_dp
25 : REAL(KIND=dp) :: delta_cons = 0.0_dp, delta_epot = 0.0_dp
26 : REAL(KIND=dp) :: epot = 0.0_dp
27 : REAL(KIND=dp) :: ekin = 0.0_dp, ekin_qm = 0.0_dp
28 : REAL(KIND=dp) :: temp_part = 0.0_dp, temp_qm = 0.0_dp
29 : REAL(KIND=dp) :: temp_baro = 0.0_dp
30 : REAL(KIND=dp) :: ekin_coefs = 0.0_dp
31 : REAL(KIND=dp) :: temp_coefs = 0.0_dp
32 : REAL(KIND=dp) :: ekin_shell = 0.0_dp, temp_shell = 0.0_dp
33 : REAL(KIND=dp) :: thermostat_part_kin = 0.0_dp, thermostat_part_pot = 0.0_dp
34 : REAL(KIND=dp) :: thermostat_fast_kin = 0.0_dp, thermostat_fast_pot = 0.0_dp
35 : REAL(KIND=dp) :: thermostat_slow_kin = 0.0_dp, thermostat_slow_pot = 0.0_dp
36 : REAL(KIND=dp) :: thermostat_baro_kin = 0.0_dp, thermostat_baro_pot = 0.0_dp
37 : REAL(KIND=dp) :: thermostat_coef_kin = 0.0_dp, thermostat_coef_pot = 0.0_dp
38 : REAL(KIND=dp) :: thermostat_shell_kin = 0.0_dp, thermostat_shell_pot = 0.0_dp
39 : REAL(KIND=dp) :: baro_kin = 0.0_dp, baro_pot = 0.0_dp
40 : REAL(KIND=dp) :: vcom(3) = 0.0_dp, total_mass = 0.0_dp
41 : REAL(KIND=dp), DIMENSION(:), POINTER :: ekin_kind => NULL()
42 : REAL(KIND=dp), DIMENSION(:), POINTER :: temp_kind => NULL()
43 : INTEGER, DIMENSION(:), POINTER :: nfree_kind => NULL()
44 : REAL(KIND=dp), DIMENSION(:), POINTER :: ekin_shell_kind => NULL()
45 : REAL(KIND=dp), DIMENSION(:), POINTER :: temp_shell_kind => NULL()
46 : INTEGER, DIMENSION(:), POINTER :: nfree_shell_kind => NULL()
47 : END TYPE md_ener_type
48 :
49 : ! *** Public subroutines and data types ***
50 : PUBLIC :: create_md_ener, release_md_ener, md_ener_type, zero_md_ener
51 :
52 : ! *** Global parameters ***
53 :
54 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'md_ener_types'
55 :
56 : CONTAINS
57 :
58 : ! **************************************************************************************************
59 : !> \brief retains the given md_ener structure
60 : !> \param md_ener ...
61 : !> \par History
62 : !> 10.2007 created [MI]
63 : !> \author MI
64 : ! **************************************************************************************************
65 7076 : SUBROUTINE create_md_ener(md_ener)
66 : TYPE(md_ener_type), INTENT(OUT) :: md_ener
67 :
68 : MARK_USED(md_ener)
69 :
70 1769 : END SUBROUTINE create_md_ener
71 :
72 : ! **************************************************************************************************
73 : !> \brief releases the given md_ener structure
74 : !> \param md_ener ...
75 : !> \par History
76 : !> 10.2007 created [MI]
77 : !> \author MI
78 : ! **************************************************************************************************
79 1769 : SUBROUTINE release_md_ener(md_ener)
80 : TYPE(md_ener_type), INTENT(INOUT) :: md_ener
81 :
82 1769 : IF (ASSOCIATED(md_ener%temp_kind)) THEN
83 36 : DEALLOCATE (md_ener%temp_kind)
84 : END IF
85 1769 : IF (ASSOCIATED(md_ener%ekin_kind)) THEN
86 36 : DEALLOCATE (md_ener%ekin_kind)
87 : END IF
88 1769 : IF (ASSOCIATED(md_ener%nfree_kind)) THEN
89 36 : DEALLOCATE (md_ener%nfree_kind)
90 : END IF
91 1769 : IF (ASSOCIATED(md_ener%temp_shell_kind)) THEN
92 18 : DEALLOCATE (md_ener%temp_shell_kind)
93 : END IF
94 1769 : IF (ASSOCIATED(md_ener%ekin_shell_kind)) THEN
95 18 : DEALLOCATE (md_ener%ekin_shell_kind)
96 : END IF
97 1769 : IF (ASSOCIATED(md_ener%nfree_shell_kind)) THEN
98 18 : DEALLOCATE (md_ener%nfree_shell_kind)
99 : END IF
100 :
101 1769 : END SUBROUTINE release_md_ener
102 :
103 : ! **************************************************************************************************
104 : !> \brief initialize to zero energies and temperatures
105 : !> \param md_ener ...
106 : !> \param tkind ...
107 : !> \param tshell ...
108 : !> \par History
109 : !> 10.2007 created [MI]
110 : !> \author MI
111 : ! **************************************************************************************************
112 44100 : SUBROUTINE zero_md_ener(md_ener, tkind, tshell)
113 : TYPE(md_ener_type), INTENT(INOUT) :: md_ener
114 : LOGICAL, INTENT(IN) :: tkind, tshell
115 :
116 44100 : md_ener%ekin = 0.0_dp
117 44100 : md_ener%temp_part = 0.0_dp
118 44100 : md_ener%temp_baro = 0.0_dp
119 44100 : md_ener%ekin_coefs = 0.0_dp
120 44100 : md_ener%temp_coefs = 0.0_dp
121 44100 : md_ener%ekin_qm = 0.0_dp
122 44100 : md_ener%temp_qm = 0.0_dp
123 44100 : md_ener%ekin_shell = 0.0_dp
124 44100 : md_ener%temp_shell = 0.0_dp
125 44100 : md_ener%constant = 0.0_dp
126 44100 : md_ener%delta_cons = 0.0_dp
127 44100 : md_ener%delta_epot = 0.0_dp
128 44100 : md_ener%thermostat_part_kin = 0.0_dp
129 44100 : md_ener%thermostat_part_pot = 0.0_dp
130 44100 : md_ener%thermostat_fast_kin = 0.0_dp
131 44100 : md_ener%thermostat_fast_pot = 0.0_dp
132 44100 : md_ener%thermostat_slow_kin = 0.0_dp
133 44100 : md_ener%thermostat_slow_pot = 0.0_dp
134 44100 : md_ener%thermostat_coef_kin = 0.0_dp
135 44100 : md_ener%thermostat_coef_pot = 0.0_dp
136 44100 : md_ener%thermostat_baro_kin = 0.0_dp
137 44100 : md_ener%thermostat_baro_pot = 0.0_dp
138 44100 : md_ener%thermostat_shell_kin = 0.0_dp
139 44100 : md_ener%thermostat_shell_pot = 0.0_dp
140 44100 : md_ener%baro_kin = 0.0_dp
141 44100 : md_ener%baro_pot = 0.0_dp
142 44100 : IF (tkind) THEN
143 2824 : md_ener%temp_kind = 0.0_dp
144 2824 : md_ener%ekin_kind = 0.0_dp
145 :
146 938 : IF (tshell) THEN
147 1188 : md_ener%temp_shell_kind = 0.0_dp
148 1188 : md_ener%ekin_shell_kind = 0.0_dp
149 : END IF
150 : END IF
151 176400 : md_ener%vcom(:) = 0.0_dp
152 44100 : md_ener%total_mass = 0.0_dp
153 44100 : END SUBROUTINE zero_md_ener
154 :
155 0 : END MODULE md_ener_types
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