15 #include "../base/base_uses.f90"
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()
54 CHARACTER(len=*),
PARAMETER,
PRIVATE :: moduleN =
'md_ener_types'
66 TYPE(md_ener_type),
INTENT(OUT) :: md_ener
80 TYPE(md_ener_type),
INTENT(INOUT) :: md_ener
82 IF (
ASSOCIATED(md_ener%temp_kind))
THEN
83 DEALLOCATE (md_ener%temp_kind)
85 IF (
ASSOCIATED(md_ener%ekin_kind))
THEN
86 DEALLOCATE (md_ener%ekin_kind)
88 IF (
ASSOCIATED(md_ener%nfree_kind))
THEN
89 DEALLOCATE (md_ener%nfree_kind)
91 IF (
ASSOCIATED(md_ener%temp_shell_kind))
THEN
92 DEALLOCATE (md_ener%temp_shell_kind)
94 IF (
ASSOCIATED(md_ener%ekin_shell_kind))
THEN
95 DEALLOCATE (md_ener%ekin_shell_kind)
97 IF (
ASSOCIATED(md_ener%nfree_shell_kind))
THEN
98 DEALLOCATE (md_ener%nfree_shell_kind)
113 TYPE(md_ener_type),
INTENT(INOUT) :: md_ener
114 LOGICAL,
INTENT(IN) :: tkind, tshell
116 md_ener%ekin = 0.0_dp
117 md_ener%temp_part = 0.0_dp
118 md_ener%temp_baro = 0.0_dp
119 md_ener%ekin_coefs = 0.0_dp
120 md_ener%temp_coefs = 0.0_dp
121 md_ener%ekin_qm = 0.0_dp
122 md_ener%temp_qm = 0.0_dp
123 md_ener%ekin_shell = 0.0_dp
124 md_ener%temp_shell = 0.0_dp
125 md_ener%constant = 0.0_dp
126 md_ener%delta_cons = 0.0_dp
127 md_ener%delta_epot = 0.0_dp
128 md_ener%thermostat_part_kin = 0.0_dp
129 md_ener%thermostat_part_pot = 0.0_dp
130 md_ener%thermostat_fast_kin = 0.0_dp
131 md_ener%thermostat_fast_pot = 0.0_dp
132 md_ener%thermostat_slow_kin = 0.0_dp
133 md_ener%thermostat_slow_pot = 0.0_dp
134 md_ener%thermostat_coef_kin = 0.0_dp
135 md_ener%thermostat_coef_pot = 0.0_dp
136 md_ener%thermostat_baro_kin = 0.0_dp
137 md_ener%thermostat_baro_pot = 0.0_dp
138 md_ener%thermostat_shell_kin = 0.0_dp
139 md_ener%thermostat_shell_pot = 0.0_dp
140 md_ener%baro_kin = 0.0_dp
141 md_ener%baro_pot = 0.0_dp
143 md_ener%temp_kind = 0.0_dp
144 md_ener%ekin_kind = 0.0_dp
147 md_ener%temp_shell_kind = 0.0_dp
148 md_ener%ekin_shell_kind = 0.0_dp
151 md_ener%vcom(:) = 0.0_dp
152 md_ener%total_mass = 0.0_dp
Defines the basic variable types.
integer, parameter, public dp
Split md_ener module from md_environment_type.
subroutine, public zero_md_ener(md_ener, tkind, tshell)
initialize to zero energies and temperatures
subroutine, public release_md_ener(md_ener)
releases the given md_ener structure
subroutine, public create_md_ener(md_ener)
retains the given md_ener structure