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qs_energy_types.F
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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 !> JGH (11.08.2002) exchange and correlation energy now in exc
11 !> TL (25.05.2004) qmmm energy
12 !> \author MK (13.06.2002)
13 ! **************************************************************************************************
14 MODULE qs_energy_types
15 
16  USE kinds, ONLY: dp
17 #include "./base/base_uses.f90"
18 
19  IMPLICIT NONE
20 
21  PRIVATE
22 
23  CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_energy_types'
24 
25  TYPE qs_energy_type
26  REAL(KIND=dp) :: core = 0.0_dp, &
27  core_overlap = 0.0_dp, &
28  core_overlap0 = 0.0_dp, &
29  core_self = 0.0_dp, &
30  repulsive = 0.0_dp, &
31  dispersion = 0.0_dp, &
32  gcp = 0.0_dp, &
33  ex = 0.0_dp, &
34  exc = 0.0_dp, &
35  exc_aux_fit = 0.0_dp, &
36  exc1 = 0.0_dp, &
37  exc1_aux_fit = 0.0_dp, & !the GAPW contribution to ADMM
38  hartree = 0.0_dp, &
39  hartree_1c = 0.0_dp, &
40  e_hartree = 0.0_dp, & ! contains the hartree energy of electrons only
41  ! computed if requested
42  image_charge = 0.0_dp, &
43  qmmm_el = 0.0_dp, &
44  qmmm_nu = 0.0_dp, &
45  mulliken = 0.0_dp, &
46  cdft = 0.0_dp, &
47  ee = 0.0_dp, &
48  ee_core = 0.0_dp, &
49  efield = 0.0_dp, &
50  efield_core = 0.0_dp, &
51  s2_restraint = 0.0_dp, &
52  dft_plus_u = 0.0_dp, & ! DFT+U energy contribution
53  sccs_hartree = 0.0_dp, & ! SCCS Hartree energy of solute + solvent
54  sccs_pol = 0.0_dp, & ! SCCS polarisation energy
55  sccs_cav = 0.0_dp, & ! SCCS cavitation energy
56  sccs_dis = 0.0_dp, & ! SCCS dispersion free energy
57  sccs_rep = 0.0_dp, & ! SCCS repulsion free energy
58  sccs_sol = 0.0_dp, & ! SCCS solvation free energy
59  kts = 0.0_dp, & ! electronic entropic contribution
60  efermi = 0.0_dp, & ! Fermi energy
61  dftb3 = 0.0_dp, & ! DFTB 3rd order correction
62  nonscf_correction = 0.0_dp, & ! e.g. Harris correction
63  mp2 = 0.0_dp, &
64  ! single excitations correction for all
65  ! non-scf orbital(density) corrections
66  ! for example, almo delocalization corrction
67  singles_corr = 0.0_dp, &
68  ! excitation energy
69  excited_state = 0.0_dp, &
70  total = 0.0_dp, &
71  tot_old = 0.0_dp, &
72  kinetic = 0.0_dp, & !total kinetic energy [rk]
73  s_square = 0.0_dp, &
74  surf_dipole = 0.0_dp, &
75  embed_corr = 0.0_dp, & ! correction for embedding potential
76  xtb_xb_inter = 0.0_dp, & ! correction for halogen bonding within GFN1-xTB
77  xtb_nonbonded ! correction for nonbonded interactions within GFN1-xTB
78  REAL(KIND=dp), DIMENSION(:), POINTER :: ddapc_restraint
79  END TYPE qs_energy_type
80 
81  ! Public data types
82 
83  PUBLIC :: qs_energy_type
84 
85  ! Public subroutines
86 
87  PUBLIC :: allocate_qs_energy, &
88  deallocate_qs_energy, &
89  init_qs_energy
90 
91 CONTAINS
92 
93 ! **************************************************************************************************
94 !> \brief Allocate and/or initialise a Quickstep energy data structure.
95 !> \param qs_energy ...
96 !> \date 13.06.2002
97 !> \author MK
98 !> \version 1.0
99 ! **************************************************************************************************
100  SUBROUTINE allocate_qs_energy(qs_energy)
101 
102  TYPE(qs_energy_type), POINTER :: qs_energy
103 
104  CHARACTER(len=*), PARAMETER :: routinen = 'allocate_qs_energy'
105 
106  INTEGER :: handle
107 
108  CALL timeset(routinen, handle)
109  IF (.NOT. ASSOCIATED(qs_energy)) THEN
110  ALLOCATE (qs_energy)
111  NULLIFY (qs_energy%ddapc_restraint)
112  END IF
113 
114  CALL init_qs_energy(qs_energy)
115  CALL timestop(handle)
116 
117  END SUBROUTINE allocate_qs_energy
118 
119 ! **************************************************************************************************
120 !> \brief Deallocate a Quickstep energy data structure.
121 !> \param qs_energy ...
122 !> \date 13.06.2002
123 !> \author MK
124 !> \version 1.0
125 ! **************************************************************************************************
126  SUBROUTINE deallocate_qs_energy(qs_energy)
127  TYPE(qs_energy_type), POINTER :: qs_energy
128 
129  IF (ASSOCIATED(qs_energy)) THEN
130  IF (ASSOCIATED(qs_energy%ddapc_restraint)) THEN
131  DEALLOCATE (qs_energy%ddapc_restraint)
132  END IF
133  DEALLOCATE (qs_energy)
134  ELSE
135  CALL cp_abort(__location__, &
136  "The qs_energy pointer is not associated "// &
137  "and cannot be deallocated")
138  END IF
139 
140  END SUBROUTINE deallocate_qs_energy
141 
142 ! **************************************************************************************************
143 !> \brief Initialise a Quickstep energy data structure.
144 !> \param qs_energy ...
145 !> \date 13.06.2002
146 !> \author MK
147 !> \version 1.0
148 ! **************************************************************************************************
149  SUBROUTINE init_qs_energy(qs_energy)
150 
151  TYPE(qs_energy_type), POINTER :: qs_energy
152 
153  IF (ASSOCIATED(qs_energy)) THEN
154  qs_energy%core = 0.0_dp
155  qs_energy%core_overlap = 0.0_dp
156  qs_energy%core_overlap0 = 0.0_dp
157  qs_energy%core_self = 0.0_dp
158  qs_energy%repulsive = 0.0_dp
159  qs_energy%dispersion = 0.0_dp
160  qs_energy%gcp = 0.0_dp
161  qs_energy%qmmm_el = 0.0_dp
162  qs_energy%qmmm_nu = 0.0_dp
163  qs_energy%ex = 0.0_dp
164  qs_energy%exc = 0.0_dp
165  qs_energy%exc_aux_fit = 0.0_dp
166  qs_energy%exc1 = 0.0_dp
167  qs_energy%exc1_aux_fit = 0.0_dp
168  qs_energy%e_hartree = 0.0_dp
169  qs_energy%hartree = 0.0_dp
170  qs_energy%hartree_1c = 0.0_dp
171  qs_energy%image_charge = 0.0_dp
172  qs_energy%mulliken = 0.0_dp
173  qs_energy%cdft = 0.0_dp
174  qs_energy%efield = 0.0_dp
175  qs_energy%efield_core = 0.0_dp
176  qs_energy%ee = 0.0_dp
177  qs_energy%ee_core = 0.0_dp
178  qs_energy%s2_restraint = 0.0_dp
179  qs_energy%dft_plus_u = 0.0_dp
180  qs_energy%sccs_hartree = 0.0_dp
181  qs_energy%sccs_pol = 0.0_dp
182  qs_energy%sccs_cav = 0.0_dp
183  qs_energy%sccs_dis = 0.0_dp
184  qs_energy%sccs_rep = 0.0_dp
185  qs_energy%sccs_sol = 0.0_dp
186  qs_energy%dftb3 = 0.0_dp
187  qs_energy%kTS = 0.0_dp
188  qs_energy%mp2 = 0.0_dp
189  qs_energy%efermi = 0.0_dp
190  qs_energy%kinetic = 0.0_dp
191  qs_energy%surf_dipole = 0.0_dp
192  qs_energy%excited_state = 0.0_dp
193  qs_energy%total = 0.0_dp
194  qs_energy%singles_corr = 0.0_dp
195  qs_energy%nonscf_correction = 0.0_dp
196  IF (.NOT. ASSOCIATED(qs_energy%ddapc_restraint)) THEN
197  ALLOCATE (qs_energy%ddapc_restraint(1))
198  END IF
199  qs_energy%ddapc_restraint(:) = 0.0_dp
200  ELSE
201  CALL cp_abort(__location__, &
202  "The qs_energy pointer is not associated "// &
203  "and cannot be initialised")
204  END IF
205 
206  END SUBROUTINE init_qs_energy
207 
208 END MODULE qs_energy_types
dft_plus_u
Add the DFT+U contribution to the Hamiltonian matrix.
Definition: dft_plus_u.F:18
kinds
Defines the basic variable types.
Definition: kinds.F:23
kinds::dp
integer, parameter, public dp
Definition: kinds.F:34
mp2
Routines to calculate MP2 energy.
Definition: mp2.F:14
mulliken
compute mulliken charges we (currently) define them as c_i = 1/2 [ (PS)_{ii} + (SP)_{ii} ]
Definition: mulliken.F:13
qs_energy_types
Definition: qs_energy_types.F:14
qs_energy_types::init_qs_energy
subroutine, public init_qs_energy(qs_energy)
Initialise a Quickstep energy data structure.
Definition: qs_energy_types.F:150
qs_energy_types::deallocate_qs_energy
subroutine, public deallocate_qs_energy(qs_energy)
Deallocate a Quickstep energy data structure.
Definition: qs_energy_types.F:127
qs_energy_types::allocate_qs_energy
subroutine, public allocate_qs_energy(qs_energy)
Allocate and/or initialise a Quickstep energy data structure.
Definition: qs_energy_types.F:101
qs_energy
Perform a QUICKSTEP wavefunction optimization (single point)
Definition: qs_energy.F:14